Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF7 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:-.3332,.7487,2.1154;-.661,-.0993,1.7323;.3097,.4839,2.7794;-1.0796,-1.5125,.0966;-.818,-1.385,-1.5766;-.4887,-2.2362,-1.88;1.241,.3235,-1.88;1.1965,.9409,-1.1116;-.0614,-.762,-1.6982;2.0326,-.2001,-1.7247;-1.2338,-1.5644,1.0704;-2.1894,-1.5169,1.1687;1.1058,2.0101,.2166;.5415,2.7275,-.0849;.5763,1.5494,.9096; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070879/Gau-114141.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070879/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF7 #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/ CONF7 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 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9866 0.9614 1.7094 1.7066 1.6983 0.9873 0.9618 0.9876 0.9867 1.7052 0.9617 1.7075 0.9618 0.9612 0.9864 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 8 8 9 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 9 10 10 4 12 12 14 15 15 104.6893 107.7864 105.0946 107.2821 106.6564 104.8967 106.3118 104.594 105.3547 106.5572 104.5657 104.6788 104.7454 106.4149 104.7021 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 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1108 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 178.9625 179.7413 178.989 180.134 180.1795 179.2148 180.3906 180.0132 180.3004 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 6 6 6 6 9 9 9 9 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 -124.0163 125.496 -12.432 -122.9197 -5.1624 105.5129 106.0421 -143.2826 -29.633 80.8904 -143.1656 -32.6422 138.2815 -111.6142 26.2286 136.333 -89.3941 21.0846 159.4017 -90.1196 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 260 175 206.5724052185 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= 5.05D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 20 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00206 0.00396 0.00422 0.00697 0.00995 0.01455 0.01699 0.01737 0.02044 0.02200 0.03424 0.03979 0.04118 0.04481 0.04902 0.05649 0.06457 0.07296 0.07445 0.07927 0.08288 0.08617 0.09589 0.10261 0.10854 0.11807 0.14019 0.16079 0.47981 0.48432 0.50121 0.50351 0.54157 0.54977 0.55114 0.55134 0.55438 0.56120 -2.83885946e-05 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 1.86346 1.82346 3.31497 3.31602 3.31645 1.86349 1.82378 1.86348 1.86342 3.32597 1.82363 3.31666 1.82361 1.82372 1.86347 1.83960 1.90055 1.92365 1.92699 1.89304 1.83566 1.87860 1.83665 1.91808 1.90109 1.91764 1.83856 1.92297 1.89111 1.83776 3.11932 3.10192 3.12174 3.10714 3.12704 3.17596 3.16244 3.16578 3.18154 3.17273 -2.19102 2.09487 -0.12188 -2.11917 -0.13533 1.92646 1.86731 -2.35408 -0.40850 1.58315 -2.47987 -0.48823 2.35245 -1.87366 0.35650 2.41358 -1.67296 0.32258 2.56326 -1.72439 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00010 0.00008 0.00000 0.00001 -0.00001 0.00012 0.00002 -0.00002 -0.00008 0.00004 0.00010 0.00003 -0.00008 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00007 0.00005 0.00003 -0.00006 -0.00009 -0.00020 -0.00001 0.00013 -0.00019 -0.00002 0.00004 0.00006 0.00011 0.00004 -0.00003 0.00006 -0.00002 0.00006 0.00005 0.00002 0.00001 0.00007 0.00002 0.00004 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 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 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00005 0.00004 0.00006 0.00006 0.00007 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00008 -0.00007 -0.00011 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00005 0.00004 0.00006 0.00006 0.00007 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00008 -0.00007 -0.00011 -0.00009 1.86346 1.82346 3.31496 3.31601 3.31645 1.86349 1.82378 1.86348 1.86342 3.32597 1.82363 3.31665 1.82361 1.82372 1.86347 1.83960 1.90055 1.92367 1.92700 1.89304 1.83566 1.87861 1.83665 1.91810 1.90109 1.91766 1.83856 1.92298 1.89112 1.83776 3.11931 3.10193 3.12175 3.10714 3.12704 3.17594 3.16241 3.16578 3.18157 3.17271 -2.19102 2.09486 -0.12186 -2.11915 -0.13530 1.92651 1.86736 -2.35402 -0.40844 1.58322 -2.47984 -0.48818 2.35244 -1.87365 0.35648 2.41357 -1.67304 0.32252 2.56315 -1.72448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000062 0.000148 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.769239e-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 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9861 0.9649 1.7542 1.7548 1.755 0.9861 0.9651 0.9861 0.9861 1.76 0.965 1.7551 0.965 0.9651 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 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 9 10 10 4 12 12 14 15 15 105.4014 108.8934 110.2168 110.4085 108.4629 105.1756 107.6359 105.2321 109.898 108.9244 109.8728 105.342 110.1779 108.3527 105.2957 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 4 8 9 15 2 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.7237 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 177.7271 178.8627 178.0261 179.1664 181.9689 181.1942 181.3859 182.2887 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 6 6 6 6 9 9 9 9 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 -125.5363 120.0275 -6.983 -121.4192 -7.7541 110.3779 106.9891 -134.8789 -23.4051 90.7076 -142.0862 -27.9735 134.7854 -107.3528 20.4259 138.2877 -95.8535 18.4826 146.8638 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0100368438 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:-.3332,.7487,2.1154;-.661,-.0993,1.7323;.3097,.4839,2.7794;-1.0796,-1.5125,.0966;-.818,-1.385,-1.5766;-.4887,-2.2362,-1.88;1.241,.3235,-1.88;1.1965,.9409,-1.1115;-.0614,-.762,-1.6982;2.0326,-.2001,-1.7247;-1.2338,-1.5644,1.0704;-2.1894,-1.5169,1.1687;1.1058,2.0101,.2166;.5416,2.7275,-.0849;.5763,1.5494,.9096; 0.000000 0.986620 0.000000 0.961380 1.542308 0.000000 3.121849 2.201781 3.621211 0.000000 4.291743 3.553389 4.872314 1.698326 0.000000 4.989728 4.200550 5.454025 2.186290 0.961791 0.000000 4.315339 4.104247 4.754255 3.558505 2.692703 3.089317 0.000000 3.576330 3.552416 4.016789 3.558009 3.112003 3.677551 0.986748 0.000000 4.110956 3.544988 4.662503 2.195714 0.987592 1.545559 1.705208 2.196947 0.000000 4.609039 4.383572 4.870591 3.837285 3.090587 3.244432 0.961742 1.541704 2.168223 0.000000 2.693259 1.706643 3.081966 0.987337 2.685503 3.116353 4.288809 4.116307 3.111850 4.510319 0.000000 3.078117 2.159452 3.583700 1.543082 3.071618 3.564335 4.944611 4.764936 3.649278 5.284911 0.961775 0.000000 2.695785 3.141417 3.087215 4.147191 4.294612 4.996932 2.694183 1.707455 3.565633 3.084240 4.356594 4.919817 0.000000 3.085778 3.569185 3.645751 4.542958 4.581073 5.377905 3.080684 2.162138 3.891405 3.671904 4.786106 5.200405 0.961226 0.000000 1.709428 2.219447 2.168486 3.574697 4.091043 4.821552 3.118787 2.200044 3.542664 3.481567 3.605306 4.137444 0.986367 1.542120 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:.978,2.0484,-.0162;.0135,1.8596,.07;1.23,2.4227,.8327;-1.7752,.577,.0109;-1.9495,-1.0709,-.3612;-2.5781,-1.4405,.266;.4106,-2.2221,.2348;1.0947,-1.5242,.0988;-1.0888,-1.503,-.1426;.3934,-2.3625,1.1861;-1.656,1.5359,.2138;-2.0563,1.9942,-.531;2.2723,-.3127,-.1483;2.5268,-.4034,-1.0708;1.7975,.5508,-.1033; 2.1244895 2.0972238 1.0905047 -19.12147 -19.12144 -19.12143 -19.12126 -19.12110 -1.02661 -1.01591 -1.01584 -0.99803 -0.99762 -0.53358 -0.53258 -0.53043 -0.52948 -0.52836 -0.43136 -0.42847 -0.39595 -0.39278 -0.37457 -0.32576 -0.32419 -0.32248 -0.32076 -0.31848 0.01269 0.05237 0.05319 0.08732 0.09215 0.11166 0.12768 0.13365 0.13630 0.14981 0.15461 0.16890 0.17447 0.18676 0.19056 0.19912 0.21592 0.22043 0.23044 0.24155 0.25677 0.26419 0.29763 0.29968 0.30462 0.31910 0.34527 0.36005 0.38004 0.41178 0.47719 0.49817 0.50471 0.52978 0.54578 0.57559 0.58024 0.61827 0.64549 0.64830 0.88901 0.94266 0.94824 0.95807 0.97082 0.97893 1.01402 1.02081 1.02419 1.02970 1.09047 1.09672 1.09966 1.10602 1.11152 1.19042 1.24010 1.26365 1.27741 1.30502 1.31603 1.31982 1.32800 1.36448 1.37058 1.40214 1.40875 1.43193 1.43857 1.45623 1.57411 1.59528 1.60566 1.63058 1.63386 1.68655 1.75181 1.76792 1.78171 1.81836 2.01450 2.02410 2.02951 2.03516 2.05388 2.28075 2.32945 2.33098 2.37644 2.38480 2.59185 2.60189 2.61024 2.63385 2.65098 2.71043 2.72755 2.78063 2.79807 2.80452 3.06973 3.07853 3.09687 3.10589 3.11459 3.11715 3.13218 3.15179 3.16793 3.18628 3.29179 3.30484 3.31475 3.33629 3.35497 3.63969 3.66233 3.71382 3.73361 3.75447 3.89114 3.90760 3.90968 3.92494 3.93497 4.98089 4.99322 4.99725 5.00179 5.01817 5.39908 5.40242 5.40753 5.41006 5.41356 5.66058 5.67007 5.67156 5.67560 5.68215 49.86872 49.87031 49.91941 49.92151 49.94465 1-A. -1.1921 0.4395 1.6631 2.0929 -33.2360 -35.9945 -29.6878 1.7539 -2.2084 -4.7478 -0.2632 -3.0218 3.2850 1.7539 -2.2084 -4.7478 -22.7167 14.1837 3.2904 -9.9832 -1.6328 -7.4371 10.1475 -3.2172 18.6851 20.3919 -550.0128 -590.8725 -41.6349 18.9200 -38.9880 8.1207 -15.6381 -5.4919 -9.1356 -164.8302 -90.5993 -80.1252 -17.4348 24.7473 -3.5743 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; 0.000000 0.986100 0.000000 0.964932 1.552062 0.000000 3.190768 2.274648 3.718310 0.000000 4.403882 3.672244 5.005833 1.754990 0.000000 5.109239 4.332302 5.599086 2.278744 0.965103 0.000000 4.413185 4.221442 4.915925 3.677007 2.745265 3.166509 0.000000 3.673240 3.662732 4.177371 3.668427 3.173638 3.754729 0.986078 0.000000 4.227468 3.667962 4.813250 2.269042 0.986112 1.549875 1.760028 2.263109 0.000000 4.794292 4.610657 5.132121 4.091275 3.217757 3.401481 0.965022 1.550367 2.277081 0.000000 2.740335 1.754761 3.158446 0.986117 2.740475 3.210135 4.399472 4.218432 3.180099 4.770002 0.000000 3.195904 2.271938 3.701568 1.551527 3.156924 3.667144 5.076929 4.900610 3.745872 5.551305 0.965013 0.000000 2.739944 3.193386 3.198539 4.231116 4.378657 5.095622 2.740871 1.755099 3.659703 3.150801 4.422934 5.032341 0.000000 3.153362 3.661790 3.745926 4.698548 4.777198 5.580946 3.199526 2.276014 4.094179 3.773289 4.902893 5.372015 0.965071 0.000000 1.754208 2.273741 2.275574 3.668453 4.195156 4.939758 3.187034 2.267744 3.653843 3.606009 3.681248 4.264709 0.986107 1.551086 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:1.5424,1.7365,.0375;.5635,1.8397,.0977;1.8883,2.0846,.8684;-1.5832,1.098,-.0267;-2.2302,-.5105,-.2986;-2.9402,-.698,.3276;-.2163,-2.3078,.2021;.6341,-1.8223,.0854;-1.5253,-1.1692,-.0944;-.2252,-2.585,1.1264;-1.1847,1.9834,.1457;-1.4876,2.5451,-.5783;2.1261,-.9328,-.1657;2.4516,-1.0752,-1.063;1.9257,.0312,-.1116; 2.0257196 2.0236899 1.0395111 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= 6.93D-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 -4.69003198e-01 1.72912052e-01 6.54307502e-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 -0.001110747 0.002586211 -0.000518679 -0.000610838 -0.001734081 -0.000466811 0.002358233 -0.000620482 0.003486879 0.000043640 -0.000082006 -0.001641576 -0.002264877 0.001054911 0.000024844 0.000732358 -0.003275750 -0.001522487 -0.001248833 0.000642232 -0.002300167 0.000166831 0.001355969 0.001256372 0.000834123 0.000825342 -0.000519155 0.003249744 -0.002094186 -0.000317120 0.001658880 -0.000705816 0.001680415 -0.003673221 -0.000568690 0.000907608 0.002872112 -0.000630684 -0.000326209 -0.001818374 0.003902103 -0.001236220 -0.001189031 -0.000655072 0.001492305 0.003902103 0.001721913 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395336981981 -382.395342699653 -0.000005717672 -382.395342741797 -0.000000042144 -382.395342753230 -0.000000011433 -382.395342756098 -0.000000002868 -382.395342756111 -0.000000000013 -382.395342756115 -0.000000000004 -382.395342756 7 3.810723773125e+02 -1.310362487222e+03 3.440518985195e+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) PT5155.200S Sat Apr 22 01:38:02 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 -0.759692 0.442253 0.315334 0.440723 -0.770554 0.319911 -0.760237 0.448101 0.453348 0.312847 -0.756074 0.315712 -0.763989 0.315437 0.446878 -0.00000 -19.12272 -19.12266 -19.12265 -19.12260 -19.12251 -1.02304 -1.01385 -1.01382 -0.99846 -0.99839 -0.53387 -0.53116 -0.53074 -0.53008 -0.52844 -0.42906 -0.42623 -0.39419 -0.39114 -0.37180 -0.32629 -0.32439 -0.32340 -0.32217 -0.31922 0.01211 0.05067 0.05119 0.08634 0.09008 0.11025 0.12555 0.13274 0.13539 0.14777 0.15369 0.16687 0.17305 0.18321 0.19204 0.19987 0.21760 0.22088 0.22767 0.23837 0.24661 0.25957 0.28772 0.29201 0.29977 0.30350 0.33567 0.34568 0.36467 0.39787 0.48207 0.49943 0.50419 0.52196 0.53734 0.58556 0.58755 0.59636 0.63671 0.63995 0.89340 0.94815 0.95315 0.96547 0.96695 0.98449 1.01300 1.02008 1.02387 1.02550 1.08455 1.08893 1.09414 1.09786 1.10725 1.20627 1.24498 1.26635 1.27935 1.29520 1.30025 1.30883 1.31548 1.34585 1.35785 1.38245 1.38718 1.40844 1.41490 1.43569 1.55051 1.59234 1.59991 1.62289 1.62500 1.68520 1.74817 1.76356 1.77341 1.80706 2.01581 2.02404 2.02739 2.03129 2.04681 2.26546 2.29957 2.30270 2.34487 2.34854 2.55718 2.56724 2.57301 2.57804 2.59070 2.69542 2.70348 2.73658 2.76236 2.76586 3.07320 3.08368 3.09515 3.10503 3.11092 3.11692 3.13124 3.14763 3.16206 3.17890 3.28866 3.29867 3.30987 3.32598 3.34073 3.64809 3.67369 3.70322 3.72150 3.73847 3.88306 3.89612 3.90018 3.90769 3.91455 4.97725 4.98759 4.98903 4.99266 5.00451 5.37687 5.38889 5.38913 5.40710 5.40964 5.64932 5.65458 5.65694 5.66005 5.67078 49.85933 49.86263 49.90617 49.90699 49.92457 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 -0.753135 0.433927 0.318219 0.431272 -0.756882 0.319710 -0.754003 0.436377 0.440061 0.316928 -0.749958 0.318486 -0.756345 0.318112 0.437232 -0.00000 -3.20140350e-01 2.67152257e-01 6.73465714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8137 0.6790 1.7118 2.0133 -30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322 0.7702 -2.7216 1.9515 0.3990 -3.6243 -4.5322 -20.6037 17.4671 2.8568 -4.3722 0.9096 4.3637 8.6509 -4.8569 9.4633 24.9462 -526.4150 -586.5801 -39.7320 20.4706 -50.2378 -14.3655 -46.2561 -7.1248 -6.7296 -182.5070 -91.6249 -79.7587 8.4593 22.4291 -0.8539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953428 2.443E-9 6.946E-5 1.478792,1.8735692,-3.3523612,-2.2470277,-1.6398374,2.4001564 C01 [X(H10O5)] 0.273978 -0.6920679 0.2709138 0.000062470 0.000019483 -0.000109795 -0.000051026 0.000039717 0.000032084 -0.000024742 -0.000059378 0.000044929 0.000158732 0.000006869 0.000014494 0.000051234 0.000022766 -0.000123025 -0.000066868 0.000054332 0.000010040 -0.000100097 0.000065258 -0.000105028 -0.000020950 0.000027669 0.000105113 0.000027297 -0.000161287 0.000131495 0.000011914 0.000006147 -0.000027234 0.000059460 -0.000033245 0.000123603 -0.000124741 0.000002568 -0.000123890 -0.000018503 -0.000010253 0.000035574 -0.000000439 0.000021306 -0.000029271 0.000036260 -0.000001952 0.000020912 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF7 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; Optimization 5H2O-solo/ CONF7 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/CONF7/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 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9861 0.9649 1.7542 1.7548 1.755 0.9861 0.9651 0.9861 0.9861 1.76 0.965 1.7551 0.965 0.9651 0.9861 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 8 8 9 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 9 10 10 4 12 12 14 15 15 105.4014 108.8934 110.2168 110.4085 108.4629 105.1756 107.6359 105.2321 109.898 108.9244 109.8728 105.342 110.1779 108.3527 105.2957 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 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7237 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 177.7271 178.8627 178.0261 179.1664 181.9689 181.1942 181.3859 182.2887 181.7839 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 6 6 6 6 9 9 9 9 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 -125.5363 120.0275 -6.983 -121.4192 -7.7541 110.3779 106.9891 -134.8789 -23.4051 90.7076 -142.0862 -27.9735 134.7854 -107.3528 20.4259 138.2877 -95.8535 18.4826 146.8638 -98.8001 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. -0.00005 0.00021 0.00151 0.00171 0.00321 0.00364 0.00400 0.00676 0.00732 0.01012 0.01149 0.01295 0.01349 0.01457 0.01480 0.01681 0.01818 0.01864 0.01899 0.01969 0.01987 0.02004 0.02089 0.02268 0.06179 0.06693 0.06786 0.06891 0.07242 0.43704 0.43717 0.45025 0.45632 0.45765 0.52674 0.52680 0.52689 0.52694 0.52737 Angle between NR and scaled steps= 23.41 degrees. Angle between quadratic step and forces= 72.87 degrees. 1 2 3 4 0.05342997 0.00194839 0.00000120 0.00000000 0.00140147 0.00025266 0.00025266 0.00025266 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 1.86346 1.82346 3.31497 3.31602 3.31645 1.86349 1.82378 1.86348 1.86342 3.32597 1.82363 3.31666 1.82361 1.82372 1.86347 1.83960 1.90055 1.92365 1.92699 1.89304 1.83566 1.87860 1.83665 1.91808 1.90109 1.91764 1.83856 1.92297 1.89111 1.83776 3.11932 3.10192 3.12174 3.10714 3.12704 3.17596 3.16244 3.16578 3.18154 3.17273 -2.19102 2.09487 -0.12188 -2.11917 -0.13533 1.92646 1.86731 -2.35408 -0.40850 1.58315 -2.47987 -0.48823 2.35245 -1.87366 0.35650 2.41358 -1.67296 0.32258 2.56326 -1.72439 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00010 0.00008 0.00000 0.00001 -0.00001 0.00012 0.00002 -0.00002 -0.00008 0.00004 0.00010 0.00003 -0.00008 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00007 0.00005 0.00003 -0.00006 -0.00009 -0.00020 -0.00001 0.00013 -0.00019 -0.00002 0.00004 0.00006 0.00011 0.00004 -0.00003 0.00006 -0.00002 0.00006 0.00005 0.00002 0.00001 0.00007 0.00002 0.00004 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00008 -0.00267 0.00237 -0.00463 0.00026 -0.00028 -0.00019 0.00042 -0.00296 0.00013 -0.00157 0.00053 0.00004 -0.00007 -0.00064 0.00691 0.01919 0.01221 0.01499 0.00267 0.00175 -0.00081 -0.00056 -0.00947 -0.00507 -0.00451 -0.00633 0.00636 0.00000 -0.00046 0.01485 0.00381 0.00255 -0.00162 -0.00518 -0.02474 -0.00036 0.02206 -0.00995 0.05121 0.06361 0.07555 0.08795 -0.00306 -0.00967 0.01201 0.00540 0.09023 0.09384 0.05988 0.06349 -0.05781 -0.07687 -0.08143 -0.10049 -0.06479 -0.06404 -0.06581 -0.06507 -0.00013 0.00008 -0.00261 0.00238 -0.00468 0.00021 -0.00028 -0.00024 0.00045 -0.00301 0.00013 -0.00155 0.00053 0.00004 -0.00001 -0.00068 0.00653 0.01922 0.01218 0.01416 0.00257 0.00119 -0.00074 -0.00035 -0.01014 -0.00513 -0.00445 -0.00619 0.00606 0.00012 -0.00093 0.01412 0.00332 0.00180 -0.00196 -0.00518 -0.02492 -0.00043 0.02219 -0.00974 0.05112 0.06374 0.07529 0.08790 -0.00309 -0.00975 0.01206 0.00540 0.09032 0.09388 0.05992 0.06347 -0.05787 -0.07671 -0.08171 -0.10056 -0.06484 -0.06414 -0.06570 -0.06499 1.86333 1.82354 3.31236 3.31840 3.31178 1.86371 1.82350 1.86324 1.86387 3.32297 1.82375 3.31511 1.82414 1.82376 1.86347 1.83893 1.90707 1.94286 1.93918 1.90719 1.83823 1.87979 1.83591 1.91773 1.89095 1.91251 1.83412 1.91678 1.89718 1.83788 3.11838 3.11604 3.12506 3.10894 3.12508 3.17078 3.13752 3.16536 3.20373 3.16298 -2.13990 2.15861 -0.04659 -2.03126 -0.13843 1.91670 1.87937 -2.34868 -0.31817 1.67702 -2.41995 -0.42476 2.29458 -1.95037 0.27478 2.31302 -1.73780 0.25845 2.49756 -1.78938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000062 0.154751 0.053242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.140515e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.8451467247 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) -0.0095819693 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986100 0.000000 0.964932 1.552062 0.000000 3.190768 2.274648 3.718310 0.000000 4.403882 3.672244 5.005833 1.754990 0.000000 5.109239 4.332302 5.599086 2.278744 0.965103 0.000000 4.413185 4.221442 4.915925 3.677007 2.745265 3.166509 0.000000 3.673240 3.662732 4.177371 3.668427 3.173638 3.754729 0.986078 0.000000 4.227468 3.667962 4.813250 2.269042 0.986112 1.549875 1.760028 2.263109 0.000000 4.794292 4.610657 5.132121 4.091275 3.217757 3.401481 0.965022 1.550367 2.277081 0.000000 2.740335 1.754761 3.158446 0.986117 2.740475 3.210135 4.399472 4.218432 3.180099 4.770002 0.000000 3.195904 2.271938 3.701568 1.551527 3.156924 3.667144 5.076929 4.900610 3.745872 5.551305 0.965013 0.000000 2.739944 3.193386 3.198539 4.231116 4.378657 5.095622 2.740871 1.755099 3.659703 3.150801 4.422934 5.032341 0.000000 3.153362 3.661790 3.745926 4.698548 4.777198 5.580946 3.199526 2.276014 4.094179 3.773289 4.902893 5.372015 0.965071 0.000000 1.754208 2.273741 2.275574 3.668453 4.195156 4.939758 3.187034 2.267744 3.653843 3.606009 3.681248 4.264709 0.986107 1.551086 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:1.5424,1.7365,.0375;.5635,1.8397,.0977;1.8883,2.0846,.8684;-1.5832,1.098,-.0267;-2.2302,-.5105,-.2986;-2.9402,-.698,.3276;-.2163,-2.3078,.2021;.6341,-1.8223,.0854;-1.5253,-1.1692,-.0944;-.2252,-2.585,1.1264;-1.1847,1.9834,.1457;-1.4876,2.5451,-.5783;2.1261,-.9328,-.1657;2.4516,-1.0752,-1.063;1.9257,.0312,-.1116; 2.0257196 2.0236899 1.0395111 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= 6.93D-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 -382.395342756115 -382.395342756 1 3.810723781011e+02 -1.310362488254e+03 3.440518987623e+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= 2.12D+01 1.62D+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= 1.05D+00 1.95D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.95D-03 1.28D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.09D-05 5.06D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.51D-08 2.57D-05. 20 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.54D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.47D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 248 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.435 -0.052 55.191 -0.306 -0.072 48.209 50.879 0.000 50.439 -0.455 -0.405 46.180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1853.500S Sat Apr 22 01:49:07 2023 -19.12272 -19.12266 -19.12265 -19.12260 -19.12251 -1.02304 -1.01385 -1.01382 -0.99846 -0.99839 -0.53387 -0.53116 -0.53074 -0.53008 -0.52844 -0.42906 -0.42623 -0.39419 -0.39114 -0.37180 -0.32629 -0.32439 -0.32340 -0.32217 -0.31922 0.01211 0.05067 0.05119 0.08634 0.09008 0.11025 0.12555 0.13274 0.13539 0.14777 0.15369 0.16687 0.17305 0.18321 0.19204 0.19987 0.21760 0.22088 0.22767 0.23837 0.24661 0.25957 0.28772 0.29201 0.29977 0.30350 0.33567 0.34568 0.36467 0.39787 0.48207 0.49943 0.50419 0.52196 0.53734 0.58556 0.58755 0.59636 0.63671 0.63995 0.89340 0.94815 0.95315 0.96547 0.96695 0.98449 1.01300 1.02008 1.02387 1.02550 1.08455 1.08893 1.09414 1.09786 1.10725 1.20627 1.24498 1.26635 1.27935 1.29520 1.30025 1.30883 1.31548 1.34585 1.35785 1.38245 1.38718 1.40844 1.41490 1.43569 1.55051 1.59234 1.59991 1.62289 1.62500 1.68520 1.74817 1.76356 1.77341 1.80706 2.01581 2.02404 2.02739 2.03129 2.04681 2.26546 2.29957 2.30270 2.34487 2.34854 2.55718 2.56724 2.57301 2.57804 2.59070 2.69542 2.70348 2.73658 2.76236 2.76586 3.07320 3.08368 3.09515 3.10503 3.11092 3.11692 3.13124 3.14763 3.16206 3.17890 3.28866 3.29867 3.30987 3.32598 3.34073 3.64809 3.67369 3.70322 3.72150 3.73847 3.88306 3.89612 3.90018 3.90769 3.91455 4.97725 4.98759 4.98903 4.99266 5.00451 5.37687 5.38889 5.38913 5.40710 5.40964 5.64932 5.65458 5.65694 5.66005 5.67078 49.85933 49.86263 49.90617 49.90699 49.92457 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 -0.753135 0.433927 0.318219 0.431272 -0.756883 0.319710 -0.754003 0.436377 0.440061 0.316928 -0.749957 0.318486 -0.756345 0.318112 0.437232 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000989 0.002889 -0.000698 -0.000200 -0.001001 -0.00000 -3.20140296e-01 2.67152294e-01 6.73465806e-01 5.54348786e+01 -5.24051117e-02 5.51912139e+01 -3.06337216e-01 -7.19449612e-02 4.82091638e+01 -25.8898 -2.1697 -0.0012 -0.0003 0.0009 8.2283 17.0700 28.3332 64.4469 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 -16.9759 27.5824 64.3256 66.4803 176.0983 207.6221 213.8158 215.7004 229.0167 248.4460 268.4531 269.5293 271.6549 281.3509 405.9966 431.4118 440.4782 466.4180 528.7192 681.7680 695.7837 782.8683 810.9413 874.7285 1601.2786 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0.00103 0.00829 0.99997 asymmetric 1 0.09722 0.09712 0.04989 2.02572 2.02369 1.03951 315470.3 39.68 92.55 95.65 253.37 298.72 307.63 310.34 329.50 357.46 386.24 387.79 390.85 404.80 584.14 620.71 633.75 671.07 760.71 980.91 1001.08 1126.37 1166.76 1258.54 2303.88 2320.82 2334.85 2342.84 2365.23 4753.49 4820.16 4821.27 4906.41 4908.78 5507.46 5508.04 5509.74 5510.50 5512.60 0.120156 0.132305 0.133250 0.082752 -382.275186 -382.263037 -382.262093 -382.312591 83.023 40.226 106.281 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.713 81.245 34.265 38.162 1 0.593 1.984 5.996 2 0.597 1.971 4.320 3 0.598 1.970 4.255 4 0.628 1.872 2.369 5 0.641 1.829 2.064 6 0.644 1.820 2.011 7 0.645 1.817 1.995 8 0.652 1.797 1.887 9 0.662 1.765 1.742 10 0.673 1.731 1.606 11 0.674 1.729 1.599 12 0.675 1.725 1.586 13 0.681 1.708 1.525 14 0.771 1.457 0.941 15 0.792 1.402 0.854 16 0.800 1.382 0.825 17 0.824 1.325 0.748 18 0.884 1.186 0.590 0.864472e-38 -38.063249 -87.643870 0.160233e+18 17.204751 39.615404 0.612152e-51 -51.213141 -117.922615 1 0.750738e+01 0.875488 2.015886 2 0.320860e+01 0.506315 1.165834 3 0.310376e+01 0.491888 1.132614 4 0.114208e+01 0.057696 0.132850 5 0.957530e+00 -0.018848 -0.043399 6 0.927480e+00 -0.032695 -0.075284 7 0.918667e+00 -0.036842 -0.084831 8 0.860386e+00 -0.065307 -0.150374 9 0.786146e+00 -0.104497 -0.240613 10 0.720473e+00 -0.142382 -0.327847 11 0.717204e+00 -0.144357 -0.332394 12 0.710820e+00 -0.148240 -0.341336 13 0.682864e+00 -0.165666 -0.381460 14 0.437073e+00 -0.359446 -0.827654 15 0.403435e+00 -0.394227 -0.907741 16 0.392312e+00 -0.406368 -0.935697 17 0.362726e+00 -0.440421 -1.014107 18 0.302844e+00 -0.518781 -1.194538 0.113464e+05 4.054860 9.336660 1 0.802401e+01 0.904392 2.082438 2 0.374732e+01 0.573721 1.321042 3 0.364377e+01 0.561551 1.293020 4 0.174673e+01 0.242227 0.557748 5 0.158021e+01 0.198716 0.457560 6 0.155367e+01 0.191359 0.440619 7 0.154592e+01 0.189187 0.435619 8 0.149512e+01 0.174676 0.402206 9 0.143168e+01 0.155846 0.358848 10 0.137697e+01 0.138925 0.319888 11 0.137429e+01 0.138078 0.317937 12 0.136906e+01 0.136423 0.314124 13 0.134635e+01 0.129157 0.297395 14 0.116410e+01 0.065992 0.151951 15 0.114246e+01 0.057842 0.133187 16 0.113554e+01 0.055202 0.127107 17 0.111771e+01 0.048331 0.111285 18 0.108456e+01 0.035255 0.081178 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.420428e+06 5.623692 12.949029 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8137 0.6790 1.7118 2.0133 -30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322 0.7702 -2.7216 1.9515 0.3990 -3.6243 -4.5322 -20.6037 17.4671 2.8568 -4.3722 0.9096 4.3637 8.6509 -4.8569 9.4633 24.9462 -526.4150 -586.5801 -39.7320 20.4706 -50.2379 -14.3655 -46.2561 -7.1248 -6.7296 -182.5070 -91.6249 -79.7587 8.4593 22.4291 -0.8539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953428 1.014E-9 6.946E-5 0.1201563 0.1323054 -382.2630373 -382.2620931 -382.3125907 1.4787914,1.8735697,-3.3523611,-2.2470283,-1.6398379,2.4001565 C01 [X(H10O5)] 0.2739781 -0.6920679 0.2709138 -0.9420009 -0.2323385 0.1164811 -0.2582228 -0.9840766 -0.1067488 0.1149828 -0.0812828 -1.0105904 0.5412151 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-0.0138571 0.3639788 -0.7648021 -0.1819427 0.0936564 -0.1643211 -0.986141 -0.0284977 0.0742642 -0.0144675 -1.1848119 0.3302338 0.0918307 0.0171981 0.0480475 0.3613776 0.0231629 0.0451851 -0.0108196 0.3909423 0.5031255 0.1925133 -0.1916111 0.2193275 0.5756399 -0.2848499 -0.2123154 -0.2602831 0.7727266 50.8684263|2.9242374|53.5505546|-1.8246465|1.2790899|54.4162754 0.000062475 0.000019479 -0.000109795 -0.000051022 0.000039724 0.000032090 -0.000024747 -0.000059377 0.000044923 0.000158726 0.000006866 0.000014522 0.000051218 0.000022769 -0.000123027 -0.000066865 0.000054319 0.000010038 -0.000100100 0.000065254 -0.000105036 -0.000020953 0.000027675 0.000105123 0.000027313 -0.000161274 0.000131496 0.000011915 0.000006144 -0.000027234 0.000059451 -0.000033242 0.000123579 -0.000124729 0.000002566 -0.000123894 -0.000018484 -0.000010252 0.000035564 -0.000000445 0.000021315 -0.000029277 0.000036247 -0.000001965 0.000020928 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; 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/ CONF7 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 25 202.8451467247 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) -0.0095819693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986100 0.000000 0.964932 1.552062 0.000000 3.190768 2.274648 3.718310 0.000000 4.403882 3.672244 5.005833 1.754990 0.000000 5.109239 4.332302 5.599086 2.278744 0.965103 0.000000 4.413185 4.221442 4.915925 3.677007 2.745265 3.166509 0.000000 3.673240 3.662732 4.177371 3.668427 3.173638 3.754729 0.986078 0.000000 4.227468 3.667962 4.813250 2.269042 0.986112 1.549875 1.760028 2.263109 0.000000 4.794292 4.610657 5.132121 4.091275 3.217757 3.401481 0.965022 1.550367 2.277081 0.000000 2.740335 1.754761 3.158446 0.986117 2.740475 3.210135 4.399472 4.218432 3.180099 4.770002 0.000000 3.195904 2.271938 3.701568 1.551527 3.156924 3.667144 5.076929 4.900610 3.745872 5.551305 0.965013 0.000000 2.739944 3.193386 3.198539 4.231116 4.378657 5.095622 2.740871 1.755099 3.659703 3.150801 4.422934 5.032341 0.000000 3.153362 3.661790 3.745926 4.698548 4.777198 5.580946 3.199526 2.276014 4.094179 3.773289 4.902893 5.372015 0.965071 0.000000 1.754208 2.273741 2.275574 3.668453 4.195156 4.939758 3.187034 2.267744 3.653843 3.606009 3.681248 4.264709 0.986107 1.551086 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:1.5424,1.7365,.0375;.5635,1.8397,.0977;1.8883,2.0846,.8684;-1.5832,1.098,-.0267;-2.2302,-.5105,-.2986;-2.9402,-.698,.3276;-.2163,-2.3078,.2021;.6341,-1.8223,.0854;-1.5253,-1.1692,-.0944;-.2252,-2.585,1.1264;-1.1847,1.9834,.1457;-1.4876,2.5451,-.5783;2.1261,-.9328,-.1657;2.4516,-1.0752,-1.063;1.9257,.0312,-.1116; 2.0257196 2.0236899 1.0395111 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= 6.93D-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 -382.395342756115 -382.395342756 1 3.810723769193e+02 -1.310362487903e+03 3.440518995932e+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. PT54.700S Sat Apr 22 01:49:21 2023 -19.12272 -19.12266 -19.12265 -19.12260 -19.12251 -1.02304 -1.01385 -1.01382 -0.99846 -0.99839 -0.53387 -0.53116 -0.53074 -0.53008 -0.52844 -0.42906 -0.42623 -0.39419 -0.39114 -0.37180 -0.32629 -0.32439 -0.32340 -0.32217 -0.31922 0.01211 0.05067 0.05119 0.08634 0.09008 0.11025 0.12555 0.13274 0.13539 0.14777 0.15369 0.16687 0.17305 0.18321 0.19204 0.19987 0.21760 0.22088 0.22767 0.23837 0.24661 0.25957 0.28772 0.29201 0.29977 0.30350 0.33567 0.34568 0.36467 0.39787 0.48207 0.49943 0.50419 0.52196 0.53734 0.58556 0.58755 0.59636 0.63671 0.63995 0.89340 0.94815 0.95315 0.96547 0.96695 0.98449 1.01300 1.02008 1.02387 1.02550 1.08455 1.08893 1.09414 1.09786 1.10725 1.20627 1.24498 1.26635 1.27935 1.29520 1.30025 1.30883 1.31548 1.34585 1.35785 1.38245 1.38718 1.40844 1.41490 1.43569 1.55051 1.59234 1.59991 1.62289 1.62500 1.68520 1.74817 1.76356 1.77341 1.80706 2.01581 2.02404 2.02739 2.03129 2.04681 2.26546 2.29957 2.30270 2.34487 2.34854 2.55718 2.56724 2.57301 2.57804 2.59070 2.69542 2.70348 2.73658 2.76236 2.76586 3.07320 3.08368 3.09515 3.10503 3.11092 3.11692 3.13124 3.14763 3.16206 3.17890 3.28866 3.29867 3.30987 3.32598 3.34073 3.64809 3.67369 3.70322 3.72150 3.73847 3.88306 3.89612 3.90018 3.90769 3.91455 4.97725 4.98759 4.98903 4.99266 5.00451 5.37687 5.38889 5.38913 5.40710 5.40964 5.64932 5.65458 5.65694 5.66005 5.67078 49.85933 49.86263 49.90617 49.90699 49.92457 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 -0.753135 0.433927 0.318219 0.431272 -0.756882 0.319710 -0.754003 0.436377 0.440061 0.316928 -0.749958 0.318486 -0.756345 0.318112 0.437232 -0.00000 -0.8137 0.6790 1.7118 2.0133 -30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322 0.7702 -2.7216 1.9515 0.3990 -3.6243 -4.5322 -20.6037 17.4671 2.8568 -4.3722 0.9096 4.3637 8.6509 -4.8569 9.4633 24.9462 -526.4150 -586.5801 -39.7320 20.4706 -50.2378 -14.3655 -46.2561 -7.1248 -6.7296 -182.5070 -91.6249 -79.7587 8.4593 22.4291 -0.8539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953428 RMSD=1.541e-09 Dipole=0.273978,-0.6920679,0.2709137 Quadrupole=1.4787924,1.873569,-3.3523613,-2.2470273,-1.6398372,2.4001564 PG=C01 [X(H10O5)] 0 -0.3008880148 0.7484238557 2.1748959534 0 -0.661176855 -0.090887427 1.8032219408 0 0.2962028634 0.4793823364 2.8835513935 0 -1.1591169029 -1.5338596216 0.1168328218 0 -0.7876489475 -1.471503478 -1.5972601058 0 -0.4606173872 -2.3268177704 -1.9020755082 0 1.2475915141 0.3391823032 -1.9373946193 0 1.2177077345 0.9497614321 -1.1636695134 0 -0.0376349104 -0.8455455884 -1.7316940389 0 2.1071959743 -0.0961061747 -1.8838154049 0 -1.3305098264 -1.5467142773 1.0878563145 0 -2.2913400163 -1.5444507147 1.1775842386 0 1.1099025441 2.0361700715 0.2105456882 0 0.5996239732 2.820812542 -0.024643761 0 0.5890870074 1.589883249 0.9190555009 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; 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/ CONF7 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 25 202.8451467247 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) -0.0095819693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986100 0.000000 0.964932 1.552062 0.000000 3.190768 2.274648 3.718310 0.000000 4.403882 3.672244 5.005833 1.754990 0.000000 5.109239 4.332302 5.599086 2.278744 0.965103 0.000000 4.413185 4.221442 4.915925 3.677007 2.745265 3.166509 0.000000 3.673240 3.662732 4.177371 3.668427 3.173638 3.754729 0.986078 0.000000 4.227468 3.667962 4.813250 2.269042 0.986112 1.549875 1.760028 2.263109 0.000000 4.794292 4.610657 5.132121 4.091275 3.217757 3.401481 0.965022 1.550367 2.277081 0.000000 2.740335 1.754761 3.158446 0.986117 2.740475 3.210135 4.399472 4.218432 3.180099 4.770002 0.000000 3.195904 2.271938 3.701568 1.551527 3.156924 3.667144 5.076929 4.900610 3.745872 5.551305 0.965013 0.000000 2.739944 3.193386 3.198539 4.231116 4.378657 5.095622 2.740871 1.755099 3.659703 3.150801 4.422934 5.032341 0.000000 3.153362 3.661790 3.745926 4.698548 4.777198 5.580946 3.199526 2.276014 4.094179 3.773289 4.902893 5.372015 0.965071 0.000000 1.754208 2.273741 2.275574 3.668453 4.195156 4.939758 3.187034 2.267744 3.653843 3.606009 3.681248 4.264709 0.986107 1.551086 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:1.5424,1.7365,.0375;.5635,1.8397,.0977;1.8883,2.0846,.8684;-1.5832,1.098,-.0267;-2.2302,-.5105,-.2986;-2.9402,-.698,.3276;-.2163,-2.3078,.2021;.6341,-1.8223,.0854;-1.5253,-1.1692,-.0944;-.2252,-2.585,1.1264;-1.1847,1.9834,.1457;-1.4876,2.5451,-.5783;2.1261,-.9328,-.1657;2.4516,-1.0752,-1.063;1.9257,.0312,-.1116; 2.0257196 2.0236899 1.0395111 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= 6.93D-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 -382.395342756115 -382.395342756 1 3.810723769193e+02 -1.310362487903e+03 3.440518995932e+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 8.0142 154.71 0.0260 0.000 25 26 0.67853 25 27 0.11592 -382.100826641 2 Singlet-A 8.0901 153.25 0.0110 0.000 24 26 0.67793 3 Singlet-A 8.1383 152.35 0.0886 0.000 22 26 0.11796 22 28 -0.10060 23 26 0.66145 4 Singlet-A 8.1623 151.90 0.1352 0.000 22 26 0.66379 23 26 -0.11654 23 28 -0.10752 5 Singlet-A 8.2147 150.93 0.1787 0.000 21 26 0.67160 21 27 0.10697 6 Singlet-A 9.1341 135.74 0.0067 0.000 21 27 -0.13684 21 30 -0.10117 23 27 -0.10506 24 28 0.10073 25 26 -0.15014 25 27 0.61870 7 Singlet-A 9.1688 135.22 0.0184 0.000 20 26 -0.17584 21 27 -0.15943 21 28 0.15163 22 28 -0.12803 24 26 -0.12937 24 28 0.14541 25 28 0.55211 8 Singlet-A 9.2063 134.67 0.0112 0.000 20 26 -0.13350 21 26 -0.13460 22 27 -0.26907 22 28 -0.21206 23 28 -0.10592 23 29 0.14531 24 26 -0.10402 24 27 -0.31343 24 28 0.31913 25 28 -0.21547 9 Singlet-A 9.2155 134.54 0.0145 0.000 22 28 0.30052 22 29 -0.10938 23 26 0.17135 23 27 0.42451 23 28 0.12705 24 27 -0.31618 25 28 0.12008 10 Singlet-A 9.2221 134.44 0.0300 0.000 20 26 0.14857 21 26 -0.10636 21 27 0.19268 22 26 0.15858 22 27 0.24273 22 28 -0.16799 23 28 0.42506 24 28 0.29542 11 Singlet-A 9.3314 132.87 0.0333 0.000 20 26 -0.16177 21 28 0.21207 22 27 -0.16081 22 28 0.12878 23 27 0.30826 24 27 0.45898 25 28 -0.21522 12 Singlet-A 9.3661 132.38 0.0169 0.000 20 26 -0.14579 21 27 0.29404 22 27 -0.16171 22 28 0.42426 23 27 -0.29845 24 28 0.23975 25 28 0.10164 13 Singlet-A 9.3702 132.32 0.0285 0.000 20 26 0.13079 21 27 -0.27562 21 28 -0.23802 22 27 0.24553 22 28 0.18810 23 28 -0.22982 24 27 0.10512 24 28 0.39095 25 27 -0.10526 14 Singlet-A 9.3824 132.15 0.0037 0.000 21 27 0.44056 22 28 -0.14620 23 27 0.21264 23 28 -0.38513 25 27 0.17170 25 28 0.13896 15 Singlet-A 9.4084 131.78 0.0032 0.000 20 26 -0.14872 21 28 0.46659 22 27 0.40365 23 28 -0.16164 24 27 -0.15354 25 28 -0.10367 16 Singlet-A 9.5430 129.92 0.0078 0.000 20 26 0.55373 21 28 0.31811 22 27 -0.20314 17 Singlet-A 9.9487 124.62 0.0742 0.000 19 26 0.63882 20 28 -0.21934 18 Singlet-A 10.0064 123.91 0.0490 0.000 18 26 0.53574 20 27 -0.22924 21 29 0.10598 22 29 0.12688 25 29 0.21321 25 30 0.19947 19 Singlet-A 10.0707 123.11 0.0176 0.000 18 26 -0.23480 19 26 0.12441 22 29 0.11462 23 28 0.11173 23 29 0.36080 24 29 -0.15569 25 29 0.39305 25 30 0.15077 20 Singlet-A 10.0980 122.78 0.0012 0.000 22 28 0.10734 22 29 0.35628 23 27 0.10546 23 30 0.11135 24 29 0.50052 25 30 -0.10249 PT1755.800S Sat Apr 22 01:56:42 2023 -19.12272 -19.12266 -19.12265 -19.12260 -19.12251 -1.02304 -1.01385 -1.01382 -0.99846 -0.99839 -0.53387 -0.53116 -0.53074 -0.53008 -0.52844 -0.42906 -0.42623 -0.39419 -0.39114 -0.37180 -0.32629 -0.32439 -0.32340 -0.32217 -0.31922 0.01211 0.05067 0.05119 0.08634 0.09008 0.11025 0.12555 0.13274 0.13539 0.14777 0.15369 0.16687 0.17305 0.18321 0.19204 0.19987 0.21760 0.22088 0.22767 0.23837 0.24661 0.25957 0.28772 0.29201 0.29977 0.30350 0.33567 0.34568 0.36467 0.39787 0.48207 0.49943 0.50419 0.52196 0.53734 0.58556 0.58755 0.59636 0.63671 0.63995 0.89340 0.94815 0.95315 0.96547 0.96695 0.98449 1.01300 1.02008 1.02387 1.02550 1.08455 1.08893 1.09414 1.09786 1.10725 1.20627 1.24498 1.26635 1.27935 1.29520 1.30025 1.30883 1.31548 1.34585 1.35785 1.38245 1.38718 1.40844 1.41490 1.43569 1.55051 1.59234 1.59991 1.62289 1.62500 1.68520 1.74817 1.76356 1.77341 1.80706 2.01581 2.02404 2.02739 2.03129 2.04681 2.26546 2.29957 2.30270 2.34487 2.34854 2.55718 2.56724 2.57301 2.57804 2.59070 2.69542 2.70348 2.73658 2.76236 2.76586 3.07320 3.08368 3.09515 3.10503 3.11092 3.11692 3.13124 3.14763 3.16206 3.17890 3.28866 3.29867 3.30987 3.32598 3.34073 3.64809 3.67369 3.70322 3.72150 3.73847 3.88306 3.89612 3.90018 3.90769 3.91455 4.97725 4.98759 4.98903 4.99266 5.00451 5.37687 5.38889 5.38913 5.40710 5.40964 5.64932 5.65458 5.65694 5.66005 5.67078 49.85933 49.86263 49.90617 49.90699 49.92457 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 -0.753135 0.433927 0.318219 0.431272 -0.756882 0.319710 -0.754003 0.436377 0.440061 0.316928 -0.749958 0.318486 -0.756345 0.318112 0.437232 -0.00000 -0.8137 0.6790 1.7118 2.0133 -30.7893 -34.2811 -29.6079 0.3990 -3.6243 -4.5322 0.7702 -2.7216 1.9515 0.3990 -3.6243 -4.5322 -20.6037 17.4671 2.8568 -4.3722 0.9096 4.3637 8.6509 -4.8569 9.4633 24.9462 -526.4150 -586.5801 -39.7320 20.4706 -50.2378 -14.3655 -46.2561 -7.1248 -6.7296 -182.5070 -91.6249 -79.7587 8.4593 22.4291 -0.8539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953428 RMSD=1.541e-09 PG=C01[X(H10O5)] 0 -0.3008880148 0.7484238557 2.1748959534 0 -0.661176855 -0.090887427 1.8032219408 0 0.2962028634 0.4793823364 2.8835513935 0 -1.1591169029 -1.5338596216 0.1168328218 0 -0.7876489475 -1.471503478 -1.5972601058 0 -0.4606173872 -2.3268177704 -1.9020755082 0 1.2475915141 0.3391823032 -1.9373946193 0 1.2177077345 0.9497614321 -1.1636695134 0 -0.0376349104 -0.8455455884 -1.7316940389 0 2.1071959743 -0.0961061747 -1.8838154049 0 -1.3305098264 -1.5467142773 1.0878563145 0 -2.2913400163 -1.5444507147 1.1775842386 0 1.1099025441 2.0361700715 0.2105456882 0 0.5996239732 2.820812542 -0.024643761 0 0.5890870074 1.589883249 0.9190555009 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:-.3009,.7484,2.1749;-.6612,-.0909,1.8032;.2962,.4794,2.8836;-1.1591,-1.5339,.1168;-.7876,-1.4715,-1.5973;-.4606,-2.3268,-1.9021;1.2476,.3392,-1.9374;1.2177,.9498,-1.1637;-.0376,-.8455,-1.7317;2.1072,-.0961,-1.8838;-1.3305,-1.5467,1.0879;-2.2913,-1.5445,1.1776;1.1099,2.0362,.2105;.5996,2.8208,-.0246;.5891,1.5899,.9191; 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/ CONF7 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 25 202.8451467247 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) -0.0095819693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986100 0.000000 0.964932 1.552062 0.000000 3.190768 2.274648 3.718310 0.000000 4.403882 3.672244 5.005833 1.754990 0.000000 5.109239 4.332302 5.599086 2.278744 0.965103 0.000000 4.413185 4.221442 4.915925 3.677007 2.745265 3.166509 0.000000 3.673240 3.662732 4.177371 3.668427 3.173638 3.754729 0.986078 0.000000 4.227468 3.667962 4.813250 2.269042 0.986112 1.549875 1.760028 2.263109 0.000000 4.794292 4.610657 5.132121 4.091275 3.217757 3.401481 0.965022 1.550367 2.277081 0.000000 2.740335 1.754761 3.158446 0.986117 2.740475 3.210135 4.399472 4.218432 3.180099 4.770002 0.000000 3.195904 2.271938 3.701568 1.551527 3.156924 3.667144 5.076929 4.900610 3.745872 5.551305 0.965013 0.000000 2.739944 3.193386 3.198539 4.231116 4.378657 5.095622 2.740871 1.755099 3.659703 3.150801 4.422934 5.032341 0.000000 3.153362 3.661790 3.745926 4.698548 4.777198 5.580946 3.199526 2.276014 4.094179 3.773289 4.902893 5.372015 0.965071 0.000000 1.754208 2.273741 2.275574 3.668453 4.195156 4.939758 3.187034 2.267744 3.653843 3.606009 3.681248 4.264709 0.986107 1.551086 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:1.5424,1.7365,.0375;.5635,1.8397,.0977;1.8883,2.0846,.8684;-1.5832,1.098,-.0267;-2.2302,-.5105,-.2986;-2.9402,-.698,.3276;-.2163,-2.3078,.2021;.6341,-1.8223,.0854;-1.5253,-1.1692,-.0944;-.2252,-2.585,1.1264;-1.1847,1.9834,.1457;-1.4876,2.5451,-.5783;2.1261,-.9328,-.1657;2.4516,-1.0752,-1.063;1.9257,.0312,-.1116; 2.0257196 2.0236899 1.0395111 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= 4.97D-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 -382.399295957425 -382.408810069306 -0.009514111881 -382.408853164961 -0.000043095655 -382.408861707451 -0.000008542490 -382.408866677053 -0.000004969601 -382.408866712002 -0.000000034949 -382.408866712047 -0.000000000046 -382.408866712138 -0.000000000091 -382.408866712137 0.000000000001 -382.408866712 9 3.810421099899e+02 -1.310429295934e+03 3.441354505979e+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. PT434.200S Sat Apr 22 01:58:46 2023 -19.12251 -19.12243 -19.12243 -19.12237 -19.12230 -1.02208 -1.01287 -1.01283 -0.99740 -0.99733 -0.53277 -0.53009 -0.52965 -0.52897 -0.52737 -0.42917 -0.42632 -0.39443 -0.39135 -0.37220 -0.32657 -0.32469 -0.32373 -0.32236 -0.31956 0.01081 0.04911 0.04975 0.08396 0.08838 0.10920 0.12479 0.13181 0.13412 0.14658 0.15237 0.16558 0.17175 0.18151 0.18972 0.19693 0.21464 0.21861 0.22493 0.23565 0.24505 0.25705 0.28499 0.28985 0.29298 0.29860 0.32701 0.33522 0.35492 0.38219 0.45442 0.48291 0.48698 0.50199 0.51641 0.53903 0.55645 0.55951 0.56694 0.58143 0.59049 0.60913 0.62109 0.64583 0.66540 0.69914 0.70710 0.71986 0.75178 0.78431 0.79515 0.79810 0.80483 0.81700 0.84002 0.84202 0.85100 0.85863 0.86715 0.86935 0.92020 0.93941 0.94225 0.95090 0.96184 0.99390 1.01826 1.02772 1.03208 1.03534 1.05895 1.06996 1.07753 1.09282 1.10636 1.12896 1.13953 1.14189 1.14719 1.16432 1.18063 1.19283 1.20850 1.23033 1.25245 1.27884 1.29279 1.31353 1.31821 1.33826 1.36961 1.39413 1.48690 1.50278 1.52574 1.53422 1.55339 1.56415 1.57088 1.57473 1.59227 1.60649 1.63096 1.64836 1.75326 1.82516 1.84258 1.84938 1.89540 1.92067 2.19043 2.19223 2.22919 2.23611 2.24153 2.66873 2.68426 2.69364 2.74144 2.75740 2.76427 2.79170 2.81471 2.82620 2.87555 3.06823 3.09606 3.11456 3.12956 3.13986 3.15031 3.17399 3.20480 3.25526 3.27543 3.28295 3.30829 3.31882 3.36632 3.38540 3.39794 3.42975 3.43726 3.45671 3.45825 3.49099 3.50422 3.56110 3.57227 3.60093 3.77260 3.77604 3.78604 3.79154 3.85235 3.99722 4.00816 4.01633 4.02822 4.03401 4.11417 4.16016 4.19714 4.22968 4.26738 4.28617 4.29614 4.30080 4.31768 4.35129 4.61730 4.62339 4.63434 4.65441 4.65632 4.82368 4.82625 4.84421 4.84816 4.87209 5.04279 5.06125 5.08112 5.08824 5.10713 5.12752 5.12887 5.13817 5.14686 5.16443 5.26562 5.27696 5.27839 5.27994 5.28786 5.35568 5.35942 5.36680 5.41888 5.41957 5.44149 5.45288 5.45323 5.46331 5.46442 5.57638 5.57783 5.57864 5.57998 5.58606 5.64156 5.67137 5.67352 5.69249 5.69490 5.77366 5.78390 5.78725 5.90572 5.91039 6.90261 6.91534 6.97883 6.98391 6.98827 6.99273 6.99739 7.04595 7.05052 7.09644 14.38322 14.38443 14.38811 14.38890 14.39175 14.39718 14.40220 14.40421 14.40593 14.40993 14.43076 14.43290 14.44029 14.44276 14.45547 14.65685 14.65781 14.66004 14.66895 14.66964 15.06003 15.06147 15.06167 15.06474 15.06567 49.99842 50.00106 50.00474 50.00710 50.01058 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 -0.799960 0.501029 0.298664 0.499871 -0.798253 0.296447 -0.798041 0.503021 0.501912 0.296525 -0.799135 0.298928 -0.803539 0.298720 0.503811 -0.00000 -0.7737 0.6446 1.6213 1.9086 -30.5196 -33.8601 -29.4133 0.3897 -3.4621 -4.3428 0.7447 -2.5957 1.8511 0.3897 -3.4621 -4.3428 -19.8822 16.8066 2.7462 -4.2402 0.8490 4.1325 8.4127 -4.6952 9.1361 24.1879 -524.4599 -582.5224 -39.1356 19.9957 -48.5355 -13.9681 -44.7192 -6.8880 -6.4653 -181.5043 -90.6352 -79.0368 8.1951 21.7679 -0.8566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088667 RMSD=1.164e-09 Dipole=0.2587749,-0.6565903,0.2564925 Quadrupole=1.4139312,1.7857251,-3.1996563,-2.1438668,-1.573399,2.3048628 PG=C01 [X(H10O5)] 0 -0.3008880148 0.7484238557 2.1748959534 0 -0.661176855 -0.090887427 1.8032219408 0 0.2962028634 0.4793823364 2.8835513935 0 -1.1591169029 -1.5338596216 0.1168328218 0 -0.7876489475 -1.471503478 -1.5972601058 0 -0.4606173872 -2.3268177704 -1.9020755082 0 1.2475915141 0.3391823032 -1.9373946193 0 1.2177077345 0.9497614321 -1.1636695134 0 -0.0376349104 -0.8455455884 -1.7316940389 0 2.1071959743 -0.0961061747 -1.8838154049 0 -1.3305098264 -1.5467142773 1.0878563145 0 -2.2913400163 -1.5444507147 1.1775842386 0 1.1099025441 2.0361700715 0.2105456882 0 0.5996239732 2.820812542 -0.024643761 0 0.5890870074 1.589883249 0.9190555009