Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF32 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0013,.4795,2.2087;-.6197,-.1271,1.7356;-.574,1.0389,2.743;-1.1151,-1.4328,.0664;-.1275,-1.9042,-1.2376;.3083,-1.0609,-1.5095;1.0442,.411,-1.9464;.9727,1.0137,-1.1686;-.7341,-2.1066,-1.9568;1.9816,.203,-2.0054;-1.6667,-1.1286,.8271;-2.2891,-.5032,.4428;.8558,2.0549,.188;1.7705,2.2668,.3984;.5551,1.4891,.9376; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070888/Gau-1198.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070888/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF3 #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 5H2O-solo/ CONF32 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 (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 1 1 1 2 4 4 5 5 6 7 7 8 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.987 0.9625 1.7159 1.7102 1.7023 0.9877 0.9874 0.9624 1.7027 0.9865 0.962 1.7141 0.9623 0.9622 0.9862 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 2 2 3 4 4 6 6 6 8 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 104.4992 102.1092 105.1996 103.3276 105.3659 104.5901 107.1275 104.4785 104.5417 104.3358 103.1544 104.7112 104.0041 105.898 104.4762 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 8 15 2 4 6 8 15 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.7253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8291 178.7359 179.9446 178.5108 181.277 180.2618 180.4399 179.643 179.016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 159.2956 50.5874 50.4217 -58.2865 -36.4466 -145.9692 -145.1503 105.3272 20.3474 130.8157 130.2403 -119.2914 -44.9158 62.6397 -154.2918 -46.7362 120.7602 11.0066 10.3633 -99.3903 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 175 A 170 A 260 175 207.8723422406 15 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= 170 RedAO= T EigKep= 4.43D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00105 0.00257 0.00407 0.00742 0.00999 0.01406 0.01753 0.01784 0.01974 0.02206 0.02540 0.03988 0.04224 0.04372 0.05657 0.05871 0.06636 0.06975 0.07448 0.07908 0.08428 0.08854 0.09199 0.10063 0.10620 0.11518 0.15288 0.15754 0.48619 0.49032 0.49881 0.50068 0.50694 0.54988 0.55017 0.55146 0.55335 0.59136 -4.34870863e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86343 1.82377 3.32478 3.33107 3.31427 1.86393 1.86332 1.82357 3.31960 1.86337 1.82373 3.32573 1.82387 1.82380 1.86316 1.83633 1.85299 1.92835 1.87851 1.93037 1.83769 1.89303 1.90503 1.83597 1.84885 1.88342 1.83443 1.91088 1.87694 1.83588 3.07839 3.11473 3.09798 3.10158 3.08349 3.11730 3.21095 3.13170 3.18928 3.12574 2.73854 0.78802 0.69004 -1.26049 -0.65053 -2.68432 -2.62737 1.62202 0.26780 2.25196 2.32887 -1.97015 -0.58889 1.40633 -2.59832 -0.60311 2.26006 0.26675 0.21424 -1.77908 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00004 -0.00007 -0.00012 0.00002 -0.00001 0.00000 0.00010 -0.00001 0.00000 0.00012 0.00000 0.00000 -0.00000 -0.00001 0.00020 0.00044 0.00006 0.00012 -0.00001 -0.00001 -0.00015 0.00001 -0.00017 0.00003 0.00000 0.00000 0.00013 0.00001 0.00021 0.00008 0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00002 0.00004 -0.00002 0.00004 0.00007 -0.00057 -0.00055 0.00095 0.00089 0.00066 0.00060 0.00068 0.00062 0.00084 0.00079 0.00002 0.00000 -0.00007 -0.00009 -0.00094 -0.00102 -0.00078 -0.00086 0.00000 -0.00000 -0.00005 0.00016 0.00021 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00031 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00009 -0.00011 -0.00002 0.00008 -0.00010 0.00002 0.00012 -0.00007 -0.00001 0.00009 -0.00002 -0.00009 0.00011 0.00004 0.00024 0.00010 0.00015 0.00014 -0.00007 0.00035 -0.00010 -0.00001 -0.00019 -0.00053 -0.00060 -0.00068 -0.00075 0.00012 0.00006 0.00007 0.00001 -0.00011 -0.00001 -0.00011 -0.00000 0.00032 0.00043 0.00020 0.00031 0.00027 0.00019 0.00022 0.00013 0.00002 -0.00000 -0.00008 0.00009 0.00008 -0.00000 -0.00002 -0.00000 0.00009 -0.00001 -0.00001 -0.00019 -0.00001 -0.00001 0.00000 0.00001 0.00023 0.00053 -0.00005 0.00010 0.00007 -0.00011 -0.00012 0.00013 -0.00024 0.00002 0.00009 -0.00002 0.00004 0.00012 0.00025 0.00032 0.00013 0.00010 0.00015 -0.00010 0.00031 -0.00008 0.00004 -0.00021 -0.00049 -0.00054 -0.00125 -0.00130 0.00107 0.00095 0.00073 0.00061 0.00057 0.00062 0.00074 0.00078 0.00034 0.00043 0.00013 0.00022 -0.00067 -0.00083 -0.00056 -0.00072 1.86344 1.82377 3.32470 3.33116 3.31435 1.86393 1.86330 1.82357 3.31970 1.86336 1.82373 3.32554 1.82386 1.82379 1.86316 1.83634 1.85322 1.92888 1.87846 1.93047 1.83776 1.89292 1.90490 1.83610 1.84862 1.88343 1.83452 1.91086 1.87698 1.83599 3.07864 3.11505 3.09812 3.10168 3.08365 3.11720 3.21126 3.13161 3.18932 3.12553 2.73805 0.78748 0.68879 -1.26179 -0.64947 -2.68338 -2.62664 1.62263 0.26837 2.25258 2.32961 -1.96937 -0.58855 1.40676 -2.59820 -0.60289 2.25939 0.26592 0.21367 -1.77980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.001771 0.000605 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.174497e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 8 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9861 0.9651 1.7594 1.7627 1.7538 0.9863 0.986 0.965 1.7567 0.9861 0.9651 1.7599 0.9651 0.9651 0.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 6 6 8 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 105.2142 106.1685 110.4861 107.6306 110.6021 105.2918 108.4627 109.1501 105.1933 105.9315 107.9119 105.105 109.4852 107.5408 105.1879 -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 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 2 4 6 8 15 2 4 6 8 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.3785 -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 = 0.0 178.4608 177.5012 177.7074 176.6712 178.6081 183.9736 179.433 182.7323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 156.9069 45.15 39.5363 -72.2207 -37.2729 -153.8004 -150.5373 92.9352 15.3437 129.0278 133.4345 -112.8814 -33.7408 80.5766 -148.873 -34.5557 129.4921 15.2834 12.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0102675240 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0013,.4795,2.2087;-.6197,-.1271,1.7357;-.574,1.0389,2.743;-1.1151,-1.4328,.0664;-.1275,-1.9042,-1.2376;.3082,-1.0609,-1.5095;1.0442,.411,-1.9464;.9727,1.0137,-1.1686;-.7341,-2.1066,-1.9568;1.9816,.203,-2.0054;-1.6667,-1.1286,.8271;-2.2891,-.5032,.4428;.8558,2.0549,.188;1.7705,2.2668,.3984;.5551,1.4891,.9377; 0.000000 0.987000 0.000000 0.962512 1.541523 0.000000 3.080070 2.176402 3.683238 0.000000 4.192177 3.498631 4.970498 1.702319 0.000000 4.036528 3.502043 4.824039 2.155859 0.987376 0.000000 4.285123 4.076241 5.000326 3.480478 2.689869 1.702664 0.000000 3.555298 3.503156 4.206403 3.445243 3.119150 2.204919 0.986532 0.000000 4.957411 4.191143 5.657525 2.166208 0.962437 1.542710 3.082327 3.642862 0.000000 4.665495 4.568542 5.456862 4.069142 3.078638 2.154887 0.961996 1.541188 3.565327 0.000000 2.696019 1.710193 3.092367 0.987673 2.689538 3.060185 4.172726 3.941926 3.094539 4.806920 0.000000 3.052609 2.144742 3.257412 1.544124 3.075587 3.296828 4.201849 3.941781 3.278263 4.973131 0.962332 0.000000 2.701804 3.055099 3.099173 4.007934 4.321268 3.590210 2.700629 1.714110 4.944263 3.083495 4.111717 4.061998 0.000000 3.100091 3.637569 3.535748 4.703587 4.865734 4.105082 3.077223 2.159207 5.562908 3.175222 4.850420 4.914827 0.962177 0.000000 1.715894 2.151513 2.176407 3.476522 4.088015 3.542908 3.117585 2.199299 4.792573 3.514378 3.435241 3.507687 0.986212 1.540393 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0612,-.7475,-.5474;1.3132,-1.2936,-.2062;2.8163,-1.0116,-.0121;-.8109,-1.6379,.1195;-2.1284,-.6987,-.4095;-1.842,.2258,-.2139;-1.3119,1.8063,.1326;-.3292,1.7722,.2123;-2.8347,-.8721,.2208;-1.4716,2.297,-.6793;-.0247,-2.1522,.4243;.0294,-1.9788,1.3693;1.3791,1.7115,.34;1.6851,2.3225,-.3374;1.6434,.8217,.007; 2.1991594 2.0780484 1.1409853 -19.12198 -19.12188 -19.12152 -19.12146 -19.12110 -1.02692 -1.01600 -1.01596 -0.99821 -0.99743 -0.53420 -0.53126 -0.53034 -0.52895 -0.52792 -0.42653 -0.42505 -0.40050 -0.39402 -0.38068 -0.32656 -0.32280 -0.32089 -0.32060 -0.31825 0.01206 0.05252 0.05348 0.08627 0.09289 0.10826 0.12870 0.13295 0.13992 0.14718 0.15320 0.17230 0.17695 0.18214 0.18982 0.19395 0.21463 0.22963 0.23995 0.24323 0.25762 0.26635 0.27411 0.29695 0.30310 0.30927 0.33889 0.37820 0.39733 0.43485 0.48209 0.49865 0.50722 0.52863 0.54072 0.57474 0.57964 0.61609 0.64069 0.65099 0.90568 0.93084 0.95050 0.97400 0.97784 0.98399 1.00642 1.01342 1.02652 1.04115 1.07780 1.09171 1.09564 1.10475 1.12760 1.18091 1.24690 1.25737 1.27403 1.29624 1.32137 1.32448 1.33790 1.35510 1.37592 1.40080 1.41354 1.43396 1.44321 1.47104 1.58769 1.60097 1.61048 1.62979 1.64951 1.68232 1.72064 1.76800 1.78058 1.80454 2.01049 2.02008 2.03618 2.04079 2.05514 2.28725 2.32627 2.33452 2.38930 2.39590 2.59113 2.60777 2.61719 2.65667 2.65778 2.72459 2.73410 2.78747 2.80025 2.81699 3.07016 3.07881 3.09181 3.09363 3.10723 3.11969 3.13546 3.14934 3.16925 3.18167 3.28702 3.31148 3.31843 3.34433 3.34916 3.66331 3.66859 3.70513 3.72786 3.74278 3.90271 3.90799 3.91624 3.92265 3.92704 4.98078 4.99374 4.99980 5.01160 5.02553 5.39941 5.40010 5.40482 5.41114 5.41712 5.66469 5.66973 5.67732 5.67840 5.68263 49.87153 49.87493 49.91675 49.91971 49.94873 1-A. 0.5170 1.7727 1.2929 2.2542 -26.9131 -35.8543 -34.6931 0.2884 -0.5218 -13.9030 5.5737 -3.3675 -2.2062 0.2884 -0.5218 -13.9030 5.1862 35.6831 7.1404 6.1497 -8.6024 11.9657 -3.2008 -3.1708 -12.6295 0.1577 -427.6309 -546.4432 -63.6627 -0.6030 -11.7736 10.0298 -54.2839 1.5463 -23.6933 -156.0604 -120.9221 -88.5771 -43.9383 2.8930 -3.2060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; 0.000000 0.986083 0.000000 0.965099 1.550247 0.000000 3.143523 2.243784 3.764673 0.000000 4.281113 3.597134 5.078747 1.753835 0.000000 4.130698 3.618162 4.955650 2.257374 0.986026 0.000000 4.358289 4.200617 5.142085 3.645956 2.742054 1.756659 0.000000 3.635489 3.640781 4.364589 3.625149 3.182132 2.270519 0.986053 0.000000 5.078139 4.334299 5.809413 2.279955 0.964991 1.550918 3.158486 3.734065 0.000000 4.797651 4.739695 5.641743 4.267409 3.192498 2.264841 0.965079 1.549990 3.671621 0.000000 2.747361 1.762726 3.174680 0.986349 2.738442 3.174684 4.375513 4.170607 3.227727 5.021556 0.000000 3.187808 2.255037 3.418043 1.549368 3.167421 3.535572 4.626552 4.410247 3.436491 5.395672 0.965148 0.000000 2.744196 3.146387 3.221434 4.146813 4.391978 3.670358 2.744734 1.759899 5.039627 3.170856 4.301403 4.474614 0.000000 3.163042 3.754393 3.623970 4.914989 5.061992 4.308384 3.215985 2.271959 5.767581 3.381965 5.068732 5.333261 0.965113 0.000000 1.759400 2.243673 2.283732 3.616294 4.185003 3.645580 3.178138 2.261685 4.916559 3.626055 3.610843 3.868648 0.985941 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0952,-.7603,-.4885;1.3524,-1.3374,-.1925;2.8726,-1.0875,-.0195;-.8366,-1.715,.1236;-2.1812,-.6739,-.3058;-1.8946,.2585,-.1622;-1.312,1.8994,.0699;-.329,1.8744,.1431;-2.9214,-.8086,.2985;-1.4934,2.4152,-.7254;-.0506,-2.2839,.3003;-.0209,-2.3809,1.2601;1.4141,1.76,.3571;1.8527,2.3833,-.2351;1.6938,.8673,.0456; 2.0481997 2.0313409 1.0678274 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 2.03408255e-01 6.97446161e-01 5.08681231e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.002048080 -0.000137521 0.000604249 -0.000746730 -0.001405147 -0.000582055 -0.001175742 0.001757507 0.002468410 0.000453687 -0.000454987 -0.001133705 0.000721106 -0.001729258 0.001120614 0.000749853 0.001161129 -0.000477381 -0.001544558 -0.000207512 -0.001744405 -0.000345517 0.001330207 0.001131888 -0.001681121 -0.001676193 -0.002143214 0.003450281 -0.000593543 -0.001188221 -0.000272833 -0.001745241 0.002621231 -0.002564214 0.001574128 -0.001036412 -0.001359415 0.001128472 -0.001521658 0.003111643 0.001849766 0.000354383 -0.000844519 -0.000851809 0.001526278 0.003450281 0.001503396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395213062639 -382.395218396173 -0.000005333534 -382.395218408161 -0.000000011988 -382.395218458232 -0.000000050070 -382.395218459514 -0.000000001282 -382.395218459546 -0.000000000032 -382.395218459572 -0.000000000026 -382.395218460 7 3.810715890943e+02 -1.311763615262e+03 3.447626127924e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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) PT4762.300S Sat Apr 22 03:07:09 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.775197 0.452036 0.321264 0.454015 -0.771095 0.443888 -0.758779 0.448756 0.319286 0.314375 -0.762100 0.313900 -0.754221 0.314499 0.439373 -0.00000 -19.12287 -19.12284 -19.12278 -19.12275 -19.12251 -1.02323 -1.01399 -1.01394 -0.99865 -0.99845 -0.53545 -0.53128 -0.53013 -0.52947 -0.52756 -0.42465 -0.42363 -0.39784 -0.39198 -0.37695 -0.32749 -0.32353 -0.32290 -0.32076 -0.31870 0.01175 0.05088 0.05103 0.08750 0.09030 0.10708 0.12634 0.13123 0.14155 0.14441 0.15193 0.16691 0.17647 0.18030 0.18868 0.19219 0.21210 0.22859 0.23474 0.24443 0.25293 0.25711 0.27379 0.28909 0.29102 0.29836 0.32399 0.36032 0.39234 0.40939 0.49047 0.49615 0.50767 0.52372 0.53098 0.58362 0.58524 0.59246 0.62924 0.63978 0.90542 0.94477 0.95617 0.97586 0.98090 0.98108 1.00853 1.01657 1.02691 1.03084 1.07589 1.08264 1.09179 1.10140 1.10757 1.20128 1.23600 1.26634 1.26835 1.29136 1.30568 1.31136 1.32337 1.34857 1.36335 1.37498 1.38536 1.40414 1.41912 1.44598 1.57727 1.59319 1.61456 1.61854 1.63297 1.66440 1.71295 1.75761 1.77157 1.80856 2.01447 2.02177 2.03255 2.03763 2.04939 2.26493 2.30028 2.30135 2.34964 2.35718 2.55764 2.56809 2.58003 2.59390 2.60613 2.69510 2.70716 2.73752 2.76025 2.76959 3.07236 3.08176 3.09278 3.09801 3.11151 3.12129 3.13316 3.14327 3.16267 3.17495 3.28735 3.30438 3.30927 3.32922 3.33337 3.66708 3.67833 3.69972 3.71572 3.72680 3.89124 3.89395 3.90395 3.90994 3.91251 4.97392 4.98693 4.98954 5.00021 5.00916 5.36931 5.38811 5.39060 5.40904 5.41382 5.65080 5.65517 5.66070 5.66560 5.67415 49.86265 49.86619 49.90380 49.90587 49.92686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759733 0.438801 0.321649 0.441446 -0.761342 0.434428 -0.752675 0.437719 0.320962 0.317971 -0.752920 0.316156 -0.750769 0.318684 0.429624 -0.00000 2.93456701e-01 5.04412370e-01 5.69940355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7459 1.2821 1.4486 2.0733 -24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746 6.2175 -2.2400 -3.9776 0.2738 -0.9640 -15.1746 7.4625 31.8473 5.4469 9.6888 -6.7112 11.5602 -4.6288 -4.8875 -6.4884 1.1816 -419.3835 -569.2861 -56.5022 0.1556 -16.8266 10.8191 -77.7447 0.9993 -24.3122 -155.1864 -120.4718 -89.0336 -43.5632 4.0095 -3.9796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952185 2.309E-9 1.468E-5 8.7523982,-7.2059592,-1.546439,2.2899958,-0.9935131,8.519897 C01 [X(H10O5)] -0.1001866 0.7799186 -0.2169571 -0.000010754 0.000017075 -0.000009359 0.000013472 0.000007134 0.000008801 0.000004613 -0.000010287 0.000002225 -0.000006509 0.000010139 0.000024781 0.000018463 0.000003549 -0.000039099 -0.000004851 -0.000002670 0.000023658 0.000031911 0.000016066 0.000004881 -0.000024323 0.000004693 0.000018662 -0.000002565 -0.000008057 0.000012575 -0.000015587 -0.000005547 -0.000013366 -0.000011664 -0.000012756 -0.000031504 0.000008209 -0.000005984 0.000017537 0.000009819 -0.000004609 0.000009521 -0.000007673 0.000002694 -0.000019424 -0.000002562 -0.000011439 -0.000009889 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF32 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; Optimization 5H2O-solo/ CONF32 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF32/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 8 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9861 0.9651 1.7594 1.7627 1.7538 0.9863 0.986 0.965 1.7567 0.9861 0.9651 1.7599 0.9651 0.9651 0.9859 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 2 2 3 4 4 6 6 6 8 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 105.2142 106.1685 110.4861 107.6306 110.6021 105.2918 108.4627 109.1501 105.1933 105.9315 107.9119 105.105 109.4852 107.5408 105.1879 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 8 15 2 4 6 8 15 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3785 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 178.4608 177.5012 177.7074 176.6712 178.6081 183.9736 179.433 182.7323 179.092 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 156.9069 45.15 39.5363 -72.2207 -37.2729 -153.8004 -150.5373 92.9352 15.3437 129.0278 133.4345 -112.8814 -33.7408 80.5766 -148.873 -34.5557 129.4921 15.2834 12.2748 -101.9338 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. 0.00007 0.00024 0.00135 0.00184 0.00290 0.00368 0.00415 0.00678 0.00791 0.00831 0.01150 0.01254 0.01304 0.01437 0.01476 0.01709 0.01760 0.01783 0.01819 0.01870 0.01934 0.01981 0.02137 0.02181 0.06127 0.06540 0.06721 0.07105 0.07217 0.43600 0.43737 0.45037 0.45471 0.45798 0.52655 0.52669 0.52689 0.52696 0.52720 Angle between quadratic step and forces= 75.14 degrees. 1 2 3 0.00214059 0.00000266 0.00000000 0.00000189 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86343 1.82377 3.32478 3.33107 3.31427 1.86393 1.86332 1.82357 3.31960 1.86337 1.82373 3.32573 1.82387 1.82380 1.86316 1.83633 1.85299 1.92835 1.87851 1.93037 1.83769 1.89303 1.90503 1.83597 1.84885 1.88342 1.83443 1.91088 1.87694 1.83588 3.07839 3.11473 3.09798 3.10158 3.08349 3.11730 3.21095 3.13170 3.18928 3.12574 2.73854 0.78802 0.69004 -1.26049 -0.65053 -2.68432 -2.62737 1.62202 0.26780 2.25196 2.32887 -1.97015 -0.58889 1.40633 -2.59832 -0.60311 2.26006 0.26675 0.21424 -1.77908 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00073 0.00091 0.00111 -0.00011 -0.00003 -0.00002 0.00006 0.00009 -0.00003 -0.00145 -0.00003 -0.00002 0.00002 0.00003 0.00158 0.00128 -0.00002 -0.00072 0.00012 -0.00028 -0.00042 0.00024 -0.00040 -0.00046 0.00015 -0.00055 0.00008 0.00025 0.00021 0.00030 0.00070 0.00062 0.00032 -0.00001 0.00043 -0.00035 0.00017 -0.00056 -0.00191 -0.00176 -0.00414 -0.00399 0.00375 0.00405 0.00238 0.00268 0.00102 0.00100 0.00037 0.00035 0.00191 0.00147 0.00204 0.00160 -0.00240 -0.00251 -0.00204 -0.00215 -0.00008 -0.00002 -0.00073 0.00091 0.00111 -0.00011 -0.00003 -0.00002 0.00006 0.00009 -0.00003 -0.00145 -0.00003 -0.00002 0.00001 0.00003 0.00158 0.00128 -0.00002 -0.00072 0.00012 -0.00028 -0.00042 0.00024 -0.00040 -0.00046 0.00015 -0.00055 0.00008 0.00025 0.00021 0.00029 0.00070 0.00062 0.00032 -0.00001 0.00043 -0.00035 0.00017 -0.00056 -0.00191 -0.00176 -0.00414 -0.00399 0.00375 0.00405 0.00238 0.00268 0.00102 0.00100 0.00037 0.00035 0.00191 0.00147 0.00204 0.00160 -0.00240 -0.00251 -0.00204 -0.00215 1.86335 1.82376 3.32406 3.33198 3.31537 1.86382 1.86329 1.82355 3.31967 1.86346 1.82370 3.32428 1.82384 1.82378 1.86317 1.83636 1.85457 1.92962 1.87848 1.92965 1.83781 1.89275 1.90461 1.83621 1.84845 1.88296 1.83458 1.91033 1.87702 1.83613 3.07859 3.11502 3.09868 3.10220 3.08382 3.11729 3.21138 3.13135 3.18945 3.12518 2.73663 0.78625 0.68590 -1.26448 -0.64679 -2.68027 -2.62499 1.62471 0.26882 2.25296 2.32924 -1.96980 -0.58698 1.40779 -2.59628 -0.60151 2.25767 0.26424 0.21220 -1.78123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.006760 0.002141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.622877e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.5365912503 15 15 15 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) -0.0096851681 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986083 0.000000 0.965099 1.550247 0.000000 3.143523 2.243784 3.764673 0.000000 4.281113 3.597134 5.078747 1.753835 0.000000 4.130698 3.618162 4.955650 2.257374 0.986026 0.000000 4.358289 4.200617 5.142085 3.645956 2.742054 1.756659 0.000000 3.635489 3.640781 4.364589 3.625149 3.182132 2.270519 0.986053 0.000000 5.078139 4.334299 5.809413 2.279955 0.964991 1.550918 3.158486 3.734065 0.000000 4.797651 4.739695 5.641743 4.267409 3.192498 2.264841 0.965079 1.549990 3.671621 0.000000 2.747361 1.762726 3.174680 0.986349 2.738442 3.174684 4.375513 4.170607 3.227727 5.021556 0.000000 3.187808 2.255037 3.418043 1.549368 3.167421 3.535572 4.626552 4.410247 3.436491 5.395672 0.965148 0.000000 2.744196 3.146387 3.221434 4.146813 4.391978 3.670358 2.744734 1.759899 5.039627 3.170856 4.301403 4.474614 0.000000 3.163042 3.754393 3.623970 4.914989 5.061992 4.308384 3.215985 2.271959 5.767581 3.381965 5.068732 5.333261 0.965113 0.000000 1.759400 2.243673 2.283732 3.616294 4.185003 3.645580 3.178138 2.261685 4.916559 3.626055 3.610843 3.868648 0.985941 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0952,-.7603,-.4885;1.3524,-1.3374,-.1925;2.8726,-1.0875,-.0195;-.8366,-1.715,.1236;-2.1812,-.6739,-.3058;-1.8946,.2585,-.1622;-1.312,1.8994,.0699;-.329,1.8744,.1431;-2.9214,-.8086,.2985;-1.4934,2.4152,-.7254;-.0506,-2.2839,.3003;-.0209,-2.3809,1.2601;1.4141,1.76,.3571;1.8527,2.3833,-.2351;1.6938,.8673,.0456; 2.0481997 2.0313409 1.0678274 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= 170 RedAO= T EigKep= 6.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395218459571 -382.395218460 1 3.810715835441e+02 -1.311763613509e+03 3.447626165905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.13D+01 1.54D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.35D-01 1.79D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.82D-03 1.24D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.86D-05 5.34D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.43D-08 1.62D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.89D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.88D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.771 0.119 55.005 0.550 -0.767 48.287 51.676 0.098 50.488 0.238 -1.614 45.601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1736S Sat Apr 22 03:15:37 2023 -19.12287 -19.12284 -19.12278 -19.12275 -19.12251 -1.02323 -1.01399 -1.01394 -0.99865 -0.99845 -0.53545 -0.53128 -0.53013 -0.52947 -0.52756 -0.42465 -0.42363 -0.39784 -0.39198 -0.37695 -0.32749 -0.32353 -0.32290 -0.32076 -0.31870 0.01175 0.05088 0.05103 0.08750 0.09030 0.10708 0.12634 0.13123 0.14155 0.14441 0.15193 0.16691 0.17647 0.18030 0.18868 0.19219 0.21210 0.22859 0.23474 0.24443 0.25293 0.25711 0.27379 0.28909 0.29102 0.29836 0.32399 0.36032 0.39234 0.40939 0.49047 0.49615 0.50767 0.52372 0.53098 0.58362 0.58524 0.59246 0.62924 0.63978 0.90542 0.94477 0.95617 0.97586 0.98090 0.98108 1.00853 1.01657 1.02691 1.03084 1.07589 1.08264 1.09179 1.10140 1.10757 1.20128 1.23600 1.26634 1.26835 1.29136 1.30568 1.31136 1.32337 1.34857 1.36335 1.37498 1.38536 1.40414 1.41912 1.44598 1.57727 1.59319 1.61456 1.61854 1.63297 1.66440 1.71295 1.75761 1.77157 1.80856 2.01447 2.02177 2.03255 2.03763 2.04939 2.26493 2.30028 2.30135 2.34964 2.35718 2.55764 2.56809 2.58003 2.59390 2.60613 2.69510 2.70716 2.73752 2.76025 2.76959 3.07236 3.08176 3.09278 3.09801 3.11151 3.12129 3.13316 3.14327 3.16268 3.17495 3.28735 3.30438 3.30927 3.32922 3.33337 3.66708 3.67833 3.69972 3.71572 3.72680 3.89124 3.89395 3.90395 3.90994 3.91251 4.97392 4.98693 4.98954 5.00021 5.00916 5.36931 5.38811 5.39060 5.40904 5.41382 5.65080 5.65517 5.66070 5.66560 5.67415 49.86265 49.86619 49.90380 49.90587 49.92686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759733 0.438801 0.321649 0.441446 -0.761342 0.434428 -0.752675 0.437719 0.320962 0.317971 -0.752920 0.316156 -0.750769 0.318684 0.429624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000716 -0.005952 0.003015 0.004682 -0.002461 -0.00000 2.93456639e-01 5.04412254e-01 5.69940295e-01 5.57711146e+01 1.18561577e-01 5.50049383e+01 5.50111163e-01 -7.67492247e-01 4.82868264e+01 -19.4503 -10.2000 -0.0008 -0.0003 0.0009 14.2818 20.8606 30.1697 55.2582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7355 28.9181 55.1894 61.7360 179.0599 208.8889 213.7373 216.9215 238.3592 248.0626 262.1646 266.7018 274.3973 280.3123 417.2895 425.2166 454.3806 483.8861 501.8924 676.9253 711.2111 760.9165 801.9232 854.2001 1606.3344 1613.3044 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0.432417 9 0.146318e+01 0.165299 0.380615 10 0.143282e+01 0.156193 0.359647 11 0.139315e+01 0.143999 0.331571 12 0.138139e+01 0.140317 0.323092 13 0.136245e+01 0.134320 0.309284 14 0.134869e+01 0.129913 0.299137 15 0.115406e+01 0.062228 0.143285 16 0.114742e+01 0.059724 0.137520 17 0.112564e+01 0.051399 0.118351 18 0.110718e+01 0.044217 0.101814 19 0.109739e+01 0.040361 0.092934 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.411756e+06 5.614640 12.928186 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7459 1.2821 1.4486 2.0733 -24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746 6.2175 -2.2400 -3.9776 0.2738 -0.9640 -15.1746 7.4625 31.8473 5.4469 9.6888 -6.7112 11.5602 -4.6288 -4.8875 -6.4884 1.1816 -419.3836 -569.2861 -56.5022 0.1556 -16.8266 10.8191 -77.7447 0.9993 -24.3122 -155.1865 -120.4719 -89.0336 -43.5632 4.0095 -3.9796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952185 1.48E-9 1.469E-5 0.1201201 0.1331926 -382.2620258 -382.2610817 -382.3151254 8.7523975,-7.2059584,-1.5464391,2.2899953,-0.993513,8.5198964 C01 [X(H10O5)] -0.1001866 0.7799184 -0.2169571 -0.8032734 -0.2285704 -0.1011795 -0.2053861 -1.0640955 0.0441344 -0.0703642 0.0481791 -1.0682416 0.5532873 0.2422142 0.2159668 0.2577772 0.7105898 0.2165391 0.2338415 0.2362136 0.5833092 0.2991337 0.0325382 0.0749312 -0.011452 0.3931145 -0.0223566 0.0329401 -0.0369914 0.3972118 0.5944134 -0.0796239 -0.3478059 -0.0715563 0.4569457 0.1560695 -0.3227301 0.1419243 0.8070826 -1.0214048 -0.0949034 0.2313168 -0.115205 -1.0608831 -0.0887918 0.2483351 -0.0616929 -0.852089 0.6357896 0.3188472 -0.1008005 0.3118821 0.859017 -0.0817058 -0.0750759 -0.0593423 0.352849 -0.7343655 -0.101963 0.1214871 -0.0860348 -1.1671582 -0.0791786 0.1450721 -0.0818756 -1.0376408 0.3557827 -0.0782162 -0.0935692 -0.0521122 0.6684273 0.3172614 -0.0791467 0.3204274 0.8242237 0.3929398 -0.0271711 -0.0226307 -0.00737 0.4022169 0.0576221 -0.0615514 0.0106292 0.28899 0.2819483 0.009322 -0.01363 -0.0305262 0.4036302 -0.0275777 -0.0602345 -0.0264937 0.404717 -0.9705748 -0.1374165 0.138704 -0.1316702 -0.9783144 -0.2133162 0.1618603 -0.235104 -0.9927027 0.36253 0.0469674 -0.024737 0.0471836 0.402362 0.0135292 -0.0818135 0.0394744 0.3225806 -0.790653 -0.0270249 0.2258088 -0.048674 -1.0719359 -0.0366006 0.2600488 -0.024926 -1.0710776 0.3335769 -0.0352771 -0.0343873 -0.0139 0.4248485 0.020879 -0.0859147 -0.008886 0.330866 0.5108698 0.1602777 -0.269475 0.157044 0.6212351 -0.2765073 -0.2452668 -0.2615362 0.7099219 51.855022|2.6020886|53.3555687|-2.2758863|2.1976646|53.8522887 -0.000010762 0.000017077 -0.000009356 0.000013476 0.000007137 0.000008806 0.000004618 -0.000010292 0.000002221 -0.000006517 0.000010139 0.000024792 0.000018456 0.000003570 -0.000039128 -0.000004871 -0.000002707 0.000023661 0.000031935 0.000016077 0.000004900 -0.000024319 0.000004675 0.000018634 -0.000002542 -0.000008051 0.000012595 -0.000015607 -0.000005537 -0.000013364 -0.000011669 -0.000012749 -0.000031514 0.000008217 -0.000005992 0.000017540 0.000009823 -0.000004606 0.000009533 -0.000007680 0.000002690 -0.000019426 -0.000002558 -0.000011432 -0.000009895 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #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 5H2O-solo/ CONF32 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.5365912503 15 15 15 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) -0.0096851681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986083 0.000000 0.965099 1.550247 0.000000 3.143523 2.243784 3.764673 0.000000 4.281113 3.597134 5.078747 1.753835 0.000000 4.130698 3.618162 4.955650 2.257374 0.986026 0.000000 4.358289 4.200617 5.142085 3.645956 2.742054 1.756659 0.000000 3.635489 3.640781 4.364589 3.625149 3.182132 2.270519 0.986053 0.000000 5.078139 4.334299 5.809413 2.279955 0.964991 1.550918 3.158486 3.734065 0.000000 4.797651 4.739695 5.641743 4.267409 3.192498 2.264841 0.965079 1.549990 3.671621 0.000000 2.747361 1.762726 3.174680 0.986349 2.738442 3.174684 4.375513 4.170607 3.227727 5.021556 0.000000 3.187808 2.255037 3.418043 1.549368 3.167421 3.535572 4.626552 4.410247 3.436491 5.395672 0.965148 0.000000 2.744196 3.146387 3.221434 4.146813 4.391978 3.670358 2.744734 1.759899 5.039627 3.170856 4.301403 4.474614 0.000000 3.163042 3.754393 3.623970 4.914989 5.061992 4.308384 3.215985 2.271959 5.767581 3.381965 5.068732 5.333261 0.965113 0.000000 1.759400 2.243673 2.283732 3.616294 4.185003 3.645580 3.178138 2.261685 4.916559 3.626055 3.610843 3.868648 0.985941 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0952,-.7603,-.4885;1.3524,-1.3374,-.1925;2.8726,-1.0875,-.0195;-.8366,-1.715,.1236;-2.1812,-.6739,-.3058;-1.8946,.2585,-.1622;-1.312,1.8994,.0699;-.329,1.8744,.1431;-2.9214,-.8086,.2985;-1.4934,2.4152,-.7254;-.0506,-2.2839,.3003;-.0209,-2.3809,1.2601;1.4141,1.76,.3571;1.8527,2.3833,-.2351;1.6938,.8673,.0456; 2.0481997 2.0313409 1.0678274 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= 170 RedAO= T EigKep= 6.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395218459572 -382.395218460 1 3.810715918558e+02 -1.311763615996e+03 3.447626107649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT54.100S Sat Apr 22 03:15:51 2023 -19.12287 -19.12284 -19.12278 -19.12275 -19.12251 -1.02323 -1.01399 -1.01394 -0.99865 -0.99845 -0.53545 -0.53128 -0.53013 -0.52947 -0.52756 -0.42465 -0.42363 -0.39784 -0.39198 -0.37695 -0.32749 -0.32353 -0.32290 -0.32076 -0.31870 0.01175 0.05088 0.05103 0.08750 0.09030 0.10708 0.12634 0.13123 0.14155 0.14441 0.15193 0.16691 0.17647 0.18030 0.18868 0.19219 0.21210 0.22859 0.23474 0.24443 0.25293 0.25711 0.27379 0.28909 0.29102 0.29836 0.32399 0.36032 0.39234 0.40939 0.49047 0.49615 0.50767 0.52372 0.53098 0.58362 0.58524 0.59246 0.62924 0.63978 0.90542 0.94477 0.95617 0.97586 0.98090 0.98108 1.00853 1.01657 1.02691 1.03084 1.07589 1.08264 1.09179 1.10140 1.10757 1.20128 1.23600 1.26634 1.26835 1.29136 1.30568 1.31136 1.32337 1.34857 1.36335 1.37498 1.38536 1.40414 1.41912 1.44598 1.57727 1.59319 1.61456 1.61854 1.63297 1.66440 1.71295 1.75761 1.77157 1.80856 2.01447 2.02177 2.03255 2.03763 2.04939 2.26493 2.30028 2.30135 2.34964 2.35718 2.55764 2.56809 2.58003 2.59390 2.60613 2.69510 2.70716 2.73752 2.76025 2.76959 3.07236 3.08176 3.09278 3.09801 3.11151 3.12129 3.13316 3.14327 3.16267 3.17495 3.28735 3.30438 3.30927 3.32922 3.33337 3.66708 3.67833 3.69972 3.71572 3.72680 3.89124 3.89395 3.90395 3.90994 3.91251 4.97392 4.98693 4.98954 5.00021 5.00916 5.36931 5.38811 5.39060 5.40904 5.41382 5.65080 5.65517 5.66070 5.66560 5.67415 49.86265 49.86619 49.90380 49.90587 49.92686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759733 0.438801 0.321649 0.441446 -0.761342 0.434428 -0.752675 0.437719 0.320962 0.317971 -0.752920 0.316156 -0.750769 0.318684 0.429624 -0.00000 0.7459 1.2821 1.4486 2.0733 -24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746 6.2175 -2.2400 -3.9776 0.2738 -0.9640 -15.1746 7.4624 31.8473 5.4469 9.6888 -6.7112 11.5602 -4.6288 -4.8875 -6.4884 1.1816 -419.3835 -569.2860 -56.5022 0.1556 -16.8266 10.8191 -77.7447 0.9993 -24.3122 -155.1864 -120.4718 -89.0336 -43.5632 4.0095 -3.9796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952185 RMSD=2.163e-09 Dipole=-0.1001866,0.7799186,-0.2169571 Quadrupole=8.7523986,-7.2059596,-1.546439,2.289996,-0.9935131,8.5198974 PG=C01 [X(H10O5)] 0 -0.0436235838 0.5498264282 2.2075292814 0 -0.6598894776 -0.0863319598 1.7740789368 0 -0.5950224471 1.0689568864 2.8057595657 0 -1.1949746244 -1.4620569385 0.0842172768 0 -0.2238838544 -1.8735212569 -1.3170735246 0 0.2777259202 -1.0664362446 -1.5802267374 0 1.1779371649 0.389994099 -1.973012459 0 1.1283343818 1.0047784094 -1.203674722 0 -0.7879511342 -2.0801195292 -2.0722903449 0 2.1134539174 0.1698844979 -2.0609737635 0 -1.680414531 -1.2369598824 0.9128084475 0 -2.4731434788 -0.7701482231 0.620954902 0 0.9309302935 2.0975197749 0.1616791028 0 1.795573088 2.42198231 0.4419631588 0 0.5957098526 1.5661394594 0.9215090063 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #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 5H2O-solo/ CONF32 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.5365912503 15 15 15 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) -0.0096851681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986083 0.000000 0.965099 1.550247 0.000000 3.143523 2.243784 3.764673 0.000000 4.281113 3.597134 5.078747 1.753835 0.000000 4.130698 3.618162 4.955650 2.257374 0.986026 0.000000 4.358289 4.200617 5.142085 3.645956 2.742054 1.756659 0.000000 3.635489 3.640781 4.364589 3.625149 3.182132 2.270519 0.986053 0.000000 5.078139 4.334299 5.809413 2.279955 0.964991 1.550918 3.158486 3.734065 0.000000 4.797651 4.739695 5.641743 4.267409 3.192498 2.264841 0.965079 1.549990 3.671621 0.000000 2.747361 1.762726 3.174680 0.986349 2.738442 3.174684 4.375513 4.170607 3.227727 5.021556 0.000000 3.187808 2.255037 3.418043 1.549368 3.167421 3.535572 4.626552 4.410247 3.436491 5.395672 0.965148 0.000000 2.744196 3.146387 3.221434 4.146813 4.391978 3.670358 2.744734 1.759899 5.039627 3.170856 4.301403 4.474614 0.000000 3.163042 3.754393 3.623970 4.914989 5.061992 4.308384 3.215985 2.271959 5.767581 3.381965 5.068732 5.333261 0.965113 0.000000 1.759400 2.243673 2.283732 3.616294 4.185003 3.645580 3.178138 2.261685 4.916559 3.626055 3.610843 3.868648 0.985941 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0952,-.7603,-.4885;1.3524,-1.3374,-.1925;2.8726,-1.0875,-.0195;-.8366,-1.715,.1236;-2.1812,-.6739,-.3058;-1.8946,.2585,-.1622;-1.312,1.8994,.0699;-.329,1.8744,.1431;-2.9214,-.8086,.2985;-1.4934,2.4152,-.7254;-.0506,-2.2839,.3003;-.0209,-2.3809,1.2601;1.4141,1.76,.3571;1.8527,2.3833,-.2351;1.6938,.8673,.0456; 2.0481997 2.0313409 1.0678274 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= 170 RedAO= T EigKep= 6.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395218459572 -382.395218460 1 3.810715918558e+02 -1.311763615996e+03 3.447626107649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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 7.9936 155.10 0.0468 0.000 25 26 0.67879 -382.101458672 2 Singlet-A 8.0513 153.99 0.0886 0.000 24 26 0.67826 24 28 -0.10949 3 Singlet-A 8.0957 153.15 0.0115 0.000 22 26 -0.14662 23 26 0.66385 4 Singlet-A 8.1278 152.54 0.0503 0.000 22 26 0.66060 23 26 0.14372 25 27 0.11700 5 Singlet-A 8.2448 150.38 0.2244 0.000 21 26 0.67374 6 Singlet-A 9.1266 135.85 0.0109 0.000 22 26 -0.11905 23 28 0.16510 24 28 0.19795 25 27 0.57049 7 Singlet-A 9.1358 135.71 0.0097 0.000 21 27 -0.10846 23 26 -0.12072 23 27 0.10113 24 26 -0.13002 24 27 0.10722 24 28 -0.37526 25 27 0.18808 25 28 0.47088 8 Singlet-A 9.1642 135.29 0.0113 0.000 22 27 0.29271 22 28 -0.13136 23 27 0.24792 23 30 0.11452 24 27 -0.26865 24 28 0.30976 25 26 -0.14262 25 28 0.30051 9 Singlet-A 9.1868 134.96 0.0004 0.000 20 26 -0.16966 21 28 0.19335 22 28 0.15752 24 27 0.40117 24 28 0.31154 25 27 -0.13618 25 28 0.22315 10 Singlet-A 9.2276 134.36 0.0490 0.000 21 26 0.19075 22 27 0.36892 22 28 0.20109 23 27 0.19417 23 28 -0.34327 24 27 0.19697 24 30 -0.11164 25 28 -0.17952 25 29 0.13925 11 Singlet-A 9.3226 132.99 0.0361 0.000 22 27 -0.15856 22 28 0.40357 23 27 -0.19175 23 28 -0.30935 24 27 -0.32427 24 28 0.11771 25 28 0.16568 12 Singlet-A 9.3468 132.65 0.0234 0.000 22 27 0.36426 22 28 0.25690 23 27 -0.28363 23 28 0.33413 24 28 -0.20682 25 27 -0.14304 13 Singlet-A 9.3626 132.43 0.0270 0.000 21 27 0.18983 21 28 0.14080 22 27 -0.15804 22 28 0.31144 23 27 0.45428 23 28 0.26777 25 28 -0.10135 14 Singlet-A 9.4009 131.89 0.0048 0.000 21 27 0.52877 21 28 0.24298 22 27 0.13836 22 28 -0.20270 23 28 -0.12170 25 27 0.19618 15 Singlet-A 9.4231 131.58 0.0050 0.000 20 26 -0.18984 21 27 -0.28882 21 28 0.52614 24 27 -0.21169 25 28 -0.12640 16 Singlet-A 9.6453 128.54 0.0074 0.000 20 26 0.62389 21 27 -0.10997 21 28 0.21526 17 Singlet-A 9.9691 124.37 0.0762 0.000 19 26 0.63899 20 27 0.19242 25 29 0.13093 18 Singlet-A 10.0610 123.23 0.0513 0.000 18 26 0.18311 19 26 -0.16103 20 28 0.10723 21 29 0.12036 23 28 0.10132 23 29 0.22814 25 29 0.52125 19 Singlet-A 10.1424 122.24 0.1135 0.000 18 26 0.51110 20 28 0.16756 23 29 -0.27013 24 30 -0.25182 20 Singlet-A 10.1981 121.58 0.0125 0.000 18 26 -0.22623 22 29 0.27225 23 30 -0.17559 24 29 -0.27088 24 30 -0.19442 25 29 0.21085 25 30 0.32517 PT1489.700S Sat Apr 22 03:24:04 2023 -19.12287 -19.12284 -19.12278 -19.12275 -19.12251 -1.02323 -1.01399 -1.01394 -0.99865 -0.99845 -0.53545 -0.53128 -0.53013 -0.52947 -0.52756 -0.42465 -0.42363 -0.39784 -0.39198 -0.37695 -0.32749 -0.32353 -0.32290 -0.32076 -0.31870 0.01175 0.05088 0.05103 0.08750 0.09030 0.10708 0.12634 0.13123 0.14155 0.14441 0.15193 0.16691 0.17647 0.18030 0.18868 0.19219 0.21210 0.22859 0.23474 0.24443 0.25293 0.25711 0.27379 0.28909 0.29102 0.29836 0.32399 0.36032 0.39234 0.40939 0.49047 0.49615 0.50767 0.52372 0.53098 0.58362 0.58524 0.59246 0.62924 0.63978 0.90542 0.94477 0.95617 0.97586 0.98090 0.98108 1.00853 1.01657 1.02691 1.03084 1.07589 1.08264 1.09179 1.10140 1.10757 1.20128 1.23600 1.26634 1.26835 1.29136 1.30568 1.31136 1.32337 1.34857 1.36335 1.37498 1.38536 1.40414 1.41912 1.44598 1.57727 1.59319 1.61456 1.61854 1.63297 1.66440 1.71295 1.75761 1.77157 1.80856 2.01447 2.02177 2.03255 2.03763 2.04939 2.26493 2.30028 2.30135 2.34964 2.35718 2.55764 2.56809 2.58003 2.59390 2.60613 2.69510 2.70716 2.73752 2.76025 2.76959 3.07236 3.08176 3.09278 3.09801 3.11151 3.12129 3.13316 3.14327 3.16267 3.17495 3.28735 3.30438 3.30927 3.32922 3.33337 3.66708 3.67833 3.69972 3.71572 3.72680 3.89124 3.89395 3.90395 3.90994 3.91251 4.97392 4.98693 4.98954 5.00021 5.00916 5.36931 5.38811 5.39060 5.40904 5.41382 5.65080 5.65517 5.66070 5.66560 5.67415 49.86265 49.86619 49.90380 49.90587 49.92686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759733 0.438801 0.321649 0.441446 -0.761342 0.434428 -0.752675 0.437719 0.320962 0.317971 -0.752920 0.316156 -0.750769 0.318684 0.429624 -0.00000 0.7459 1.2821 1.4486 2.0733 -24.4266 -32.8841 -34.6217 0.2738 -0.9640 -15.1746 6.2175 -2.2400 -3.9776 0.2738 -0.9640 -15.1746 7.4624 31.8473 5.4469 9.6888 -6.7112 11.5602 -4.6288 -4.8875 -6.4884 1.1816 -419.3835 -569.2860 -56.5022 0.1556 -16.8266 10.8191 -77.7447 0.9993 -24.3122 -155.1864 -120.4718 -89.0336 -43.5632 4.0095 -3.9796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952185 RMSD=2.163e-09 PG=C01 [X(H10O5)] 0 -0.0436235838 0.5498264282 2.2075292814 0 -0.6598894776 -0.0863319598 1.7740789368 0 -0.5950224471 1.0689568864 2.8057595657 0 -1.1949746244 -1.4620569385 0.0842172768 0 -0.2238838544 -1.8735212569 -1.3170735246 0 0.2777259202 -1.0664362446 -1.5802267374 0 1.1779371649 0.389994099 -1.973012459 0 1.1283343818 1.0047784094 -1.203674722 0 -0.7879511342 -2.0801195292 -2.0722903449 0 2.1134539174 0.1698844979 -2.0609737635 0 -1.680414531 -1.2369598824 0.9128084475 0 -2.4731434788 -0.7701482231 0.620954902 0 0.9309302935 2.0975197749 0.1616791028 0 1.795573088 2.42198231 0.4419631588 0 0.5957098526 1.5661394594 0.9215090063 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0436,.5498,2.2075;-.6599,-.0863,1.7741;-.595,1.069,2.8058;-1.195,-1.4621,.0842;-.2239,-1.8735,-1.3171;.2777,-1.0664,-1.5802;1.1779,.39,-1.973;1.1283,1.0048,-1.2037;-.788,-2.0801,-2.0723;2.1135,.1699,-2.061;-1.6804,-1.237,.9128;-2.4731,-.7701,.621;.9309,2.0975,.1617;1.7956,2.422,.442;.5957,1.5661,.9215; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #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 5H2O-solo/ CONF32 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.5365912503 15 15 15 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) -0.0096851681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986083 0.000000 0.965099 1.550247 0.000000 3.143523 2.243784 3.764673 0.000000 4.281113 3.597134 5.078747 1.753835 0.000000 4.130698 3.618162 4.955650 2.257374 0.986026 0.000000 4.358289 4.200617 5.142085 3.645956 2.742054 1.756659 0.000000 3.635489 3.640781 4.364589 3.625149 3.182132 2.270519 0.986053 0.000000 5.078139 4.334299 5.809413 2.279955 0.964991 1.550918 3.158486 3.734065 0.000000 4.797651 4.739695 5.641743 4.267409 3.192498 2.264841 0.965079 1.549990 3.671621 0.000000 2.747361 1.762726 3.174680 0.986349 2.738442 3.174684 4.375513 4.170607 3.227727 5.021556 0.000000 3.187808 2.255037 3.418043 1.549368 3.167421 3.535572 4.626552 4.410247 3.436491 5.395672 0.965148 0.000000 2.744196 3.146387 3.221434 4.146813 4.391978 3.670358 2.744734 1.759899 5.039627 3.170856 4.301403 4.474614 0.000000 3.163042 3.754393 3.623970 4.914989 5.061992 4.308384 3.215985 2.271959 5.767581 3.381965 5.068732 5.333261 0.965113 0.000000 1.759400 2.243673 2.283732 3.616294 4.185003 3.645580 3.178138 2.261685 4.916559 3.626055 3.610843 3.868648 0.985941 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.0952,-.7603,-.4885;1.3524,-1.3374,-.1925;2.8726,-1.0875,-.0195;-.8366,-1.715,.1236;-2.1812,-.6739,-.3058;-1.8946,.2585,-.1622;-1.312,1.8994,.0699;-.329,1.8744,.1431;-2.9214,-.8086,.2985;-1.4934,2.4152,-.7254;-.0506,-2.2839,.3003;-.0209,-2.3809,1.2601;1.4141,1.76,.3571;1.8527,2.3833,-.2351;1.6938,.8673,.0456; 2.0481997 2.0313409 1.0678274 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= 285 RedAO= T EigKep= 4.83D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399161871530 -382.408781832872 -0.009619961341 -382.408826082156 -0.000044249285 -382.408835126326 -0.000009044170 -382.408840260749 -0.000005134423 -382.408840296047 -0.000000035297 -382.408840296042 0.000000000005 -382.408840296238 -0.000000000196 -382.408840296242 -0.000000000005 -382.408840296 9 3.810400969275e+02 -1.311828050907e+03 3.448449187683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT411.500S Sat Apr 22 03:26:01 2023 -19.12266 -19.12261 -19.12255 -19.12254 -19.12232 -1.02225 -1.01299 -1.01293 -0.99757 -0.99737 -0.53435 -0.53017 -0.52900 -0.52841 -0.52649 -0.42476 -0.42374 -0.39812 -0.39222 -0.37736 -0.32777 -0.32381 -0.32308 -0.32108 -0.31900 0.01052 0.04921 0.04934 0.08598 0.08862 0.10552 0.12522 0.13030 0.14080 0.14319 0.15046 0.16545 0.17530 0.17888 0.18660 0.18950 0.20943 0.22603 0.23217 0.24041 0.24959 0.25427 0.27145 0.28642 0.28807 0.29058 0.31751 0.34954 0.37496 0.39494 0.47547 0.47957 0.49076 0.50106 0.50463 0.52582 0.54793 0.55571 0.56449 0.57997 0.58951 0.62051 0.63311 0.65138 0.65920 0.68776 0.70706 0.71549 0.74619 0.77625 0.79254 0.80743 0.82056 0.82432 0.83899 0.84050 0.84932 0.85382 0.87458 0.88479 0.90226 0.92736 0.94421 0.95979 0.97518 0.99411 1.01849 1.02103 1.03013 1.03641 1.05241 1.06447 1.08640 1.09736 1.10590 1.11085 1.12966 1.14124 1.14423 1.16091 1.18801 1.20337 1.22279 1.24328 1.24878 1.28035 1.28391 1.31397 1.33828 1.37209 1.38356 1.38740 1.45039 1.50595 1.51753 1.52135 1.54198 1.56172 1.57014 1.58092 1.60361 1.60978 1.65169 1.66490 1.75206 1.79695 1.83979 1.87656 1.91275 1.94536 2.19138 2.20357 2.23282 2.23541 2.25026 2.66880 2.67217 2.71073 2.73640 2.75204 2.78351 2.78430 2.82512 2.82928 2.87031 3.06930 3.08636 3.11192 3.13090 3.14238 3.16209 3.17017 3.21184 3.24841 3.28254 3.28850 3.30033 3.31902 3.35644 3.38694 3.39850 3.40805 3.44488 3.45361 3.45933 3.49790 3.50435 3.55621 3.58217 3.60814 3.77942 3.78891 3.80332 3.82015 3.85429 3.99532 4.00190 4.01495 4.03218 4.03482 4.11695 4.13872 4.17372 4.21788 4.25227 4.29594 4.30147 4.31164 4.34283 4.35751 4.62412 4.63313 4.64345 4.65242 4.65815 4.81867 4.83913 4.85136 4.85409 4.86822 5.03585 5.04962 5.06057 5.07533 5.09093 5.13260 5.13877 5.14656 5.14794 5.16436 5.26344 5.26689 5.28173 5.28429 5.29469 5.35120 5.36837 5.37251 5.41395 5.42342 5.42559 5.44273 5.44709 5.45047 5.45831 5.57495 5.57709 5.57887 5.58183 5.58651 5.63930 5.67717 5.68680 5.69413 5.69822 5.77606 5.78545 5.79067 5.90795 5.91168 6.90800 6.91624 6.97185 6.97875 6.98828 6.99981 7.00460 7.04275 7.05067 7.09785 14.38238 14.38463 14.38710 14.38904 14.39018 14.39633 14.39934 14.40379 14.40978 14.41168 14.42521 14.43362 14.44201 14.44794 14.45716 14.65835 14.66055 14.66159 14.66841 14.67157 15.06085 15.06202 15.06354 15.06431 15.06511 50.00255 50.00409 50.00540 50.00923 50.01648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.802606 0.502610 0.298311 0.505149 -0.804420 0.501484 -0.793177 0.497958 0.299553 0.295793 -0.796585 0.295261 -0.792653 0.297254 0.496068 -0.00000 0.7085 1.2195 1.3731 1.9684 -24.4182 -32.5208 -34.2542 0.2568 -0.9452 -14.5101 5.9796 -2.1231 -3.8565 0.2568 -0.9452 -14.5101 7.0919 30.5909 5.2895 9.3961 -6.5012 11.0904 -4.4636 -4.6730 -6.3218 0.9933 -420.3430 -565.1138 -55.3512 0.0662 -16.9938 10.4790 -74.9210 1.0478 -23.3871 -154.8418 -118.9547 -88.1927 -42.0504 4.3414 -3.8359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088403 RMSD=1.315e-09 Dipole=-0.0938811,0.7406097,-0.2059562 Quadrupole=8.352643,-6.9009705,-1.4516724,2.2176257,-0.9562489,8.1588179 PG=C01 [X(H10O5)] 0 -0.0436235838 0.5498264282 2.2075292814 0 -0.6598894776 -0.0863319598 1.7740789368 0 -0.5950224471 1.0689568864 2.8057595657 0 -1.1949746244 -1.4620569385 0.0842172768 0 -0.2238838544 -1.8735212569 -1.3170735246 0 0.2777259202 -1.0664362446 -1.5802267374 0 1.1779371649 0.389994099 -1.973012459 0 1.1283343818 1.0047784094 -1.203674722 0 -0.7879511342 -2.0801195292 -2.0722903449 0 2.1134539174 0.1698844979 -2.0609737635 0 -1.680414531 -1.2369598824 0.9128084475 0 -2.4731434788 -0.7701482231 0.620954902 0 0.9309302935 2.0975197749 0.1616791028 0 1.795573088 2.42198231 0.4419631588 0 0.5957098526 1.5661394594 0.9215090063