Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF28 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:-1.2888,1.0031,1.4492;-1.0792,.0416,1.4647;-1.875,1.1022,.6921;-.5417,-1.6902,.3545;-.4607,-1.6667,-1.368;.185,-.9406,-1.5359;1.2995,.3422,-1.7751;.9106,.8812,-2.4706;.006,-2.4708,-1.6155;1.2423,.9025,-.9663;-.5793,-1.6268,1.3372;.3444,-1.5809,1.604;1.0969,1.8671,.4524;.2303,1.5951,.831;.9539,2.7628,.1316; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070890/Gau-6608.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070890/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF2 #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/ CONF28 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 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9842 0.9626 1.7437 1.7463 1.7246 0.9855 0.9861 0.962 1.716 0.962 0.9856 1.7217 0.9626 0.984 0.9621 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 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 104.043 98.7234 102.5128 102.175 105.5671 104.7175 104.8994 105.8384 104.555 98.3512 102.0593 104.0502 103.6825 105.0352 104.7637 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 10 14 2 4 6 10 14 11 11 7 13 13 11 11 7 13 13 7 3 1 4 5 7 3 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3076 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 176.1733 178.1899 178.7694 176.1153 179.4922 182.3902 179.3972 181.0307 181.1268 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 15 36.3251 142.0661 -67.7524 37.9886 53.5245 163.198 -52.6596 57.014 -134.2195 -24.1379 116.0498 -133.8685 57.6879 -46.2161 166.8626 62.9585 -18.8248 -128.34 91.2568 -18.2584 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 260 175 209.5627367500 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= 4.50D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 52 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00062 0.00167 0.00214 0.00559 0.00609 0.00821 0.01184 0.01323 0.01509 0.02045 0.02351 0.02540 0.03332 0.03654 0.04077 0.04479 0.04923 0.05949 0.06418 0.06814 0.07488 0.08386 0.08618 0.09051 0.10678 0.11290 0.13916 0.14313 0.44446 0.49488 0.50215 0.50255 0.52972 0.54552 0.54912 0.55606 0.56112 0.59459 -1.06673180e-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 1.86352 1.82378 3.32931 3.32637 3.32097 1.86352 1.86333 1.82375 3.32106 1.82377 1.86350 3.32023 1.82402 1.86299 1.82378 1.83514 1.84835 1.91025 1.88814 1.93175 1.83803 1.91819 1.89063 1.83688 1.85828 1.88793 1.83623 1.88057 1.93337 1.83854 3.11640 3.07829 3.10387 3.09826 3.09755 3.10075 3.09703 3.15889 3.08487 3.19775 1.44054 -2.88501 -0.58289 1.37475 0.57410 2.65212 -1.39407 0.68394 -2.17244 -0.18216 2.04121 -2.25170 0.50303 -1.50430 2.51928 0.51196 -0.33415 -2.34647 1.72767 -0.28465 0.00001 0.00003 -0.00001 0.00001 -0.00005 -0.00012 -0.00002 -0.00004 -0.00003 -0.00001 0.00006 -0.00003 -0.00009 0.00004 -0.00008 0.00007 -0.00001 -0.00005 0.00009 -0.00004 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00004 -0.00008 0.00016 -0.00002 -0.00012 -0.00003 0.00007 -0.00009 -0.00009 -0.00011 -0.00004 -0.00004 0.00005 -0.00010 -0.00003 0.00003 -0.00006 0.00006 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00002 -0.00007 -0.00003 -0.00007 -0.00002 -0.00000 -0.00000 0.00004 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00000 -0.00008 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00007 -0.00001 -0.00007 -0.00003 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00018 -0.00020 -0.00015 -0.00017 0.00016 0.00018 0.00020 0.00022 0.00012 0.00006 0.00009 0.00003 0.00012 0.00018 0.00014 0.00021 -0.00016 -0.00016 -0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00000 -0.00008 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00007 -0.00001 -0.00007 -0.00003 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00018 -0.00021 -0.00015 -0.00017 0.00016 0.00018 0.00020 0.00022 0.00012 0.00006 0.00009 0.00003 0.00012 0.00018 0.00014 0.00021 -0.00016 -0.00016 -0.00022 -0.00022 1.86352 1.82378 3.32935 3.32643 3.32095 1.86353 1.86334 1.82375 3.32103 1.82377 1.86350 3.32016 1.82402 1.86298 1.82378 1.83514 1.84827 1.91025 1.88818 1.93175 1.83803 1.91818 1.89055 1.83687 1.85821 1.88790 1.83625 1.88055 1.93339 1.83854 3.11641 3.07831 3.10386 3.09828 3.09759 3.10069 3.09704 3.15892 3.08487 3.19774 1.44036 -2.88521 -0.58304 1.37457 0.57426 2.65230 -1.39388 0.68416 -2.17232 -0.18211 2.04130 -2.25168 0.50315 -1.50412 2.51943 0.51216 -0.33431 -2.34664 1.72745 -0.28487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000056 0.000346 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.679513e-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 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9861 0.9651 1.7618 1.7602 1.7574 0.9861 0.986 0.9651 1.7574 0.9651 0.9861 1.757 0.9652 0.9858 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 105.1455 105.9028 109.4494 108.1827 110.6813 105.3113 109.9043 108.3249 105.2454 106.4713 108.1704 105.208 107.7486 110.774 105.3403 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 2 4 6 10 14 2 4 6 10 11 11 7 13 13 11 11 7 13 7 3 1 4 5 7 3 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.5565 -DE/DX = 0.0|-DE/DX = 0.0001|-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 176.373 177.8389 177.517 177.4767 177.6598 177.4467 180.9909 176.7498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 82.5369 -165.2988 -33.3972 78.7671 32.8934 151.9551 -79.8746 39.1871 -124.4716 -10.4372 116.9524 -129.0131 28.8214 -86.1899 144.3442 29.333 -19.1454 -134.4429 98.9882 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0106087611 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:-1.2888,1.0031,1.4492;-1.0792,.0417,1.4647;-1.875,1.1022,.6921;-.5417,-1.6902,.3545;-.4606,-1.6667,-1.368;.185,-.9406,-1.5359;1.2995,.3422,-1.7751;.9107,.8812,-2.4706;.006,-2.4708,-1.6154;1.2423,.9025,-.9663;-.5793,-1.6268,1.3372;.3444,-1.5809,1.604;1.0968,1.8671,.4524;.2303,1.5951,.831;.9539,2.7628,.1316; 0.000000 0.984162 0.000000 0.962610 1.534583 0.000000 3.001748 2.126210 3.112746 0.000000 3.968697 3.365315 3.729784 1.724565 0.000000 3.855038 3.401023 3.657963 2.159592 0.986104 0.000000 4.187210 4.030527 4.091714 3.472140 2.701759 1.716002 0.000000 4.496419 4.489012 4.220355 4.086885 3.096475 2.172320 0.961984 0.000000 4.810070 4.120374 4.650714 2.188629 0.962025 1.542696 3.100208 3.575664 0.000000 3.500274 3.469965 3.536665 3.413105 3.108427 2.199820 0.985582 1.540561 3.650864 0.000000 2.726194 1.746348 3.089032 0.985460 2.708093 3.051249 4.134420 4.796822 3.126231 3.875817 0.000000 3.060801 2.163046 3.599489 1.535689 3.080311 3.208552 4.003635 4.794288 3.357318 3.685131 0.962608 0.000000 2.726121 3.015369 3.078032 3.917750 4.269367 3.559194 2.707077 3.090385 4.927802 1.721740 3.974900 3.712323 0.000000 1.743692 2.128279 2.166656 3.408191 3.993987 3.468947 3.082944 3.445694 4.750396 2.175801 3.360350 3.270675 0.983991 0.000000 3.140456 3.649022 3.327778 4.702705 4.885709 4.133592 3.100705 3.211482 5.598291 2.179306 4.803393 4.626799 0.962073 1.541528 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:1.1198,-1.7657,.6991;.2705,-1.8113,.204;.8654,-1.4446,1.5702;-1.5732,-.8674,-.2762;-2.0584,.6016,.4859;-1.3043,1.2022,.2789;.0402,2.2016,-.0929;.2537,2.6464,.7329;-2.7898,.9368,-.0416;.7965,1.5888,-.2469;-1.2231,-1.6891,-.6926;-.9154,-1.3999,-1.5576;2.0972,.4863,-.4861;1.7861,-.3389,-.0497;2.8058,.8101,.0784; 2.1756099 2.1356610 1.2289360 -19.12311 -19.12277 -19.12225 -19.12171 -19.12160 -1.02731 -1.01646 -1.01641 -0.99957 -0.99852 -0.53470 -0.53157 -0.53082 -0.52845 -0.52703 -0.42538 -0.42162 -0.40155 -0.39625 -0.38482 -0.32587 -0.32450 -0.32159 -0.32102 -0.31779 0.01019 0.05431 0.05634 0.07342 0.09222 0.11819 0.12673 0.12871 0.13589 0.15431 0.15916 0.16890 0.17425 0.18226 0.18882 0.20693 0.21127 0.22455 0.23727 0.24248 0.24630 0.26469 0.26806 0.29753 0.29856 0.30392 0.35473 0.37843 0.40597 0.43589 0.48530 0.50610 0.51096 0.52642 0.54722 0.57903 0.58495 0.63215 0.63986 0.65377 0.91371 0.92970 0.93905 0.97522 0.98100 0.99199 1.00756 1.01883 1.02700 1.04590 1.07301 1.08290 1.09082 1.11075 1.11588 1.17413 1.21859 1.26019 1.28402 1.30890 1.31497 1.31575 1.34322 1.36052 1.37025 1.41675 1.43007 1.43848 1.45196 1.47182 1.57500 1.59998 1.60079 1.62580 1.65980 1.68894 1.71675 1.76139 1.76872 1.81131 2.01182 2.02467 2.03493 2.04354 2.05540 2.29669 2.32003 2.33881 2.38739 2.41619 2.59365 2.61229 2.62305 2.65547 2.66640 2.72568 2.73547 2.77431 2.80423 2.80800 3.06291 3.07435 3.08280 3.10046 3.11421 3.11864 3.13898 3.15699 3.16941 3.18505 3.29090 3.31356 3.32158 3.33970 3.35024 3.67192 3.69530 3.71027 3.71863 3.73991 3.88805 3.90589 3.91606 3.92177 3.93109 4.98180 4.99363 5.00135 5.02030 5.03820 5.38326 5.40015 5.40448 5.40964 5.42412 5.66234 5.67262 5.67490 5.67900 5.68482 49.87507 49.88101 49.91274 49.92034 49.95291 1-A. 0.5838 3.6084 1.8742 4.1078 -31.5759 -42.5179 -30.5794 1.0288 8.8607 5.0938 3.3152 -7.6268 4.3116 1.0288 8.8607 5.0938 0.0898 29.7671 2.0701 3.2596 27.7667 2.1975 0.9706 -6.0582 13.6590 9.1190 -403.0062 -560.0054 -76.9744 -2.0678 48.9695 8.8624 44.6451 22.0618 4.8299 -180.8666 -116.9371 -88.7865 -1.7515 -4.7255 1.3178 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:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; 0.000000 0.986133 0.000000 0.965105 1.549581 0.000000 3.165505 2.248388 3.521980 0.000000 4.336207 3.613693 4.562852 1.757381 0.000000 4.175055 3.627250 4.437018 2.267622 0.986034 0.000000 4.388129 4.206302 4.675315 3.666421 2.742919 1.757429 0.000000 4.818809 4.722559 4.932254 4.269611 3.201016 2.274825 0.965095 0.000000 5.103312 4.334269 5.423592 2.284240 0.965087 1.551201 3.159342 3.694164 0.000000 3.658855 3.644554 3.999174 3.640532 3.183138 2.269523 0.986119 1.550595 3.721524 0.000000 2.745650 1.760241 3.161805 0.986134 2.741755 3.185395 4.400693 5.019499 3.232114 4.191413 0.000000 3.171129 2.256055 3.784405 1.550327 3.173334 3.572626 4.706779 5.449993 3.432655 4.483068 0.965229 0.000000 2.746047 3.143754 3.215569 4.145338 4.385500 3.661114 2.741509 3.173173 5.002507 1.756991 4.306315 4.517063 0.000000 1.761795 2.242427 2.273252 3.619597 4.192086 3.647250 3.178514 3.619449 4.895704 2.261629 3.615658 3.903100 0.985850 0.000000 3.178944 3.760675 3.438254 4.937065 5.097895 4.337340 3.232334 3.411960 5.772210 2.285015 5.085289 5.378593 0.965102 1.551366 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:1.3451,-1.8482,.3538;.3804,-1.8743,.1509;1.404,-1.9475,1.3119;-1.6552,-.9611,-.1277;-2.1855,.6677,.2651;-1.4173,1.2761,.156;-.0062,2.3113,-.0046;.1418,2.7948,.8174;-2.8451,.9737,-.3695;.7883,1.7376,-.1145;-1.3259,-1.8777,-.2818;-1.3944,-2.0146,-1.2348;2.1477,.6644,-.41;1.8911,-.2369,-.1038;2.9048,.9131,.1344; 2.0369836 2.0312754 1.0648537 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= 6.11D-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 2.29691973e-01 1.41965862e+00 7.37363433e-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 0.000438842 0.001649142 0.001741841 0.000302796 -0.002277073 0.000284396 -0.002649183 0.001287875 -0.001830041 -0.000410095 -0.000211245 -0.002157793 -0.002735308 -0.000101624 0.000577083 0.001257000 0.001311291 -0.000565570 0.001483063 -0.002328960 -0.000382838 -0.000743065 0.001812401 -0.003208003 0.000911748 -0.003147907 -0.001311915 0.000189960 0.001157334 0.001736840 -0.001713234 -0.000364507 0.001983296 0.002695407 -0.000638629 0.001978927 0.002793019 -0.001356689 0.000580892 -0.002032920 -0.000386773 0.001328151 0.000211971 0.003595363 -0.000755267 0.003595363 0.001676991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395188783285 -382.395245797675 -0.000057014390 -382.395246079199 -0.000000281524 -382.395246387411 -0.000000308212 -382.395246414103 -0.000000026692 -382.395246414549 -0.000000000445 -382.395246414808 -0.000000000259 -382.395246415 7 3.810700966035e+02 -1.311507332578e+03 3.445931004913e+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) PT13264.100S Sat Apr 22 04:17:20 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 -0.740519 0.427217 0.308546 0.443008 -0.767937 0.439758 -0.750360 0.313817 0.321183 0.444007 -0.748611 0.311276 -0.767501 0.446689 0.319428 -0.00000 -19.12286 -19.12278 -19.12276 -19.12267 -19.12266 -1.02315 -1.01393 -1.01390 -0.99859 -0.99848 -0.53485 -0.53220 -0.53043 -0.52923 -0.52774 -0.42443 -0.42381 -0.39724 -0.39091 -0.37829 -0.32618 -0.32524 -0.32254 -0.32109 -0.31814 0.01145 0.05065 0.05194 0.08546 0.09038 0.11093 0.12690 0.13071 0.13684 0.14495 0.15568 0.16547 0.17266 0.18186 0.19002 0.19283 0.21032 0.23176 0.23628 0.24336 0.24389 0.26412 0.26766 0.28879 0.29314 0.30126 0.32180 0.36701 0.38661 0.40899 0.48326 0.49761 0.50252 0.52655 0.53727 0.58322 0.58563 0.60031 0.63256 0.63891 0.89748 0.94687 0.95784 0.96975 0.97823 0.98471 1.00783 1.01770 1.02718 1.02915 1.07547 1.08369 1.09062 1.10038 1.10743 1.20708 1.23574 1.25835 1.26908 1.28967 1.29986 1.32188 1.32487 1.33921 1.34683 1.37635 1.39293 1.41082 1.43590 1.44870 1.58381 1.59051 1.60667 1.61578 1.62887 1.67622 1.70966 1.74085 1.77892 1.81714 2.02034 2.02442 2.03028 2.03290 2.04668 2.26595 2.29771 2.30362 2.35346 2.35455 2.55691 2.56981 2.58086 2.58208 2.60603 2.69535 2.70396 2.73789 2.76287 2.77293 3.06568 3.07414 3.09628 3.10699 3.11697 3.12245 3.13402 3.14334 3.15760 3.17711 3.28915 3.30205 3.31307 3.32415 3.33390 3.66262 3.68040 3.70081 3.71552 3.72681 3.88400 3.89363 3.90204 3.91030 3.91579 4.97338 4.98601 4.99276 4.99920 5.01100 5.37068 5.38618 5.38810 5.40737 5.41237 5.65023 5.65539 5.65889 5.66387 5.67492 49.86405 49.86552 49.90476 49.90747 49.92622 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 -0.754405 0.436546 0.316462 0.443477 -0.757823 0.431861 -0.751650 0.318490 0.320436 0.436861 -0.756344 0.316476 -0.763140 0.441157 0.321595 -0.00000 2.13386774e-01 7.06317888e-01 6.61747877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5424 1.7953 1.6820 2.5192 -29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287 2.7077 -5.2797 2.5720 1.0178 14.2005 5.4287 5.8955 19.7883 3.2521 1.8953 21.1920 -1.5650 -1.0177 -9.8416 14.4962 -2.1029 -460.5540 -605.6931 -46.5155 3.7200 81.8638 8.5464 51.4289 24.5284 5.5672 -197.7710 -104.2294 -73.7946 -1.8908 29.8874 -1.0835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952464 7.955E-9 7.391E-5 -6.0050192,8.361953,-2.3569338,-7.7908792,0.8137372,-4.7705712 C01 [X(H10O5)] -0.1287538 0.524233 -0.8312228 0.000014707 -0.000093735 -0.000017690 -0.000027496 -0.000001728 -0.000001095 0.000016221 0.000097908 -0.000012017 0.000056292 0.000036227 0.000097352 0.000026366 0.000062829 0.000094271 0.000070076 -0.000058784 -0.000079829 0.000007795 -0.000023080 -0.000031033 -0.000046745 -0.000050984 0.000014502 -0.000078512 -0.000001208 0.000025825 0.000017030 0.000144509 0.000007206 -0.000024232 -0.000057163 -0.000010079 -0.000024199 0.000013752 -0.000124889 0.000088479 -0.000199426 -0.000076405 -0.000087107 0.000223166 0.000093653 -0.000008675 -0.000092282 0.000020226 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:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF28 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:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; Optimization 5H2O-solo/ CONF28 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/CONF28/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 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9861 0.9651 1.7618 1.7602 1.7574 0.9861 0.986 0.9651 1.7574 0.9651 0.9861 1.757 0.9652 0.9858 0.9651 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 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 105.1455 105.9028 109.4494 108.1827 110.6813 105.3113 109.9043 108.3249 105.2454 106.4713 108.1704 105.208 107.7486 110.774 105.3403 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 10 14 2 4 6 10 14 11 11 7 13 13 11 11 7 13 13 7 3 1 4 5 7 3 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5565 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 176.373 177.8389 177.517 177.4767 177.6598 177.4467 180.9909 176.7498 183.2174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 15 82.5369 -165.2988 -33.3972 78.7671 32.8934 151.9551 -79.8746 39.1871 -124.4716 -10.4372 116.9524 -129.0131 28.8214 -86.1899 144.3442 29.333 -19.1454 -134.4429 98.9882 -16.3093 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 0.00019 0.00140 0.00174 0.00319 0.00353 0.00434 0.00642 0.00787 0.00843 0.01130 0.01294 0.01318 0.01439 0.01478 0.01614 0.01760 0.01819 0.01835 0.01883 0.01947 0.01985 0.02001 0.02096 0.05974 0.06594 0.06719 0.06968 0.07304 0.43701 0.43819 0.45074 0.45486 0.45853 0.52615 0.52655 0.52666 0.52705 0.52748 Angle between NR and scaled steps= 7.08 degrees. Angle between quadratic step and forces= 79.07 degrees. 1 2 3 0.04805978 0.00140027 0.00000049 0.00108016 0.00023915 0.00023915 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 1.86352 1.82378 3.32931 3.32637 3.32097 1.86352 1.86333 1.82375 3.32106 1.82377 1.86350 3.32023 1.82402 1.86299 1.82378 1.83514 1.84835 1.91025 1.88814 1.93175 1.83803 1.91819 1.89063 1.83688 1.85828 1.88793 1.83623 1.88057 1.93337 1.83854 3.11640 3.07829 3.10387 3.09826 3.09755 3.10075 3.09703 3.15889 3.08487 3.19775 1.44054 -2.88501 -0.58289 1.37475 0.57410 2.65212 -1.39407 0.68394 -2.17244 -0.18216 2.04121 -2.25170 0.50303 -1.50430 2.51928 0.51196 -0.33415 -2.34647 1.72767 -0.28465 0.00001 0.00003 -0.00001 0.00001 -0.00005 -0.00012 -0.00002 -0.00004 -0.00003 -0.00001 0.00006 -0.00003 -0.00009 0.00004 -0.00008 0.00007 -0.00001 -0.00005 0.00009 -0.00004 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00004 -0.00008 0.00016 -0.00002 -0.00012 -0.00003 0.00007 -0.00009 -0.00009 -0.00011 -0.00004 -0.00004 0.00005 -0.00010 -0.00003 0.00003 -0.00006 0.00006 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00002 -0.00007 -0.00003 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00161 0.00207 -0.00344 -0.00007 0.00008 -0.00009 -0.00001 0.00005 0.00039 -0.00389 -0.00012 0.00026 0.00003 0.00171 -0.00713 -0.00074 0.01129 0.00387 0.00113 -0.00674 -0.00844 0.00046 -0.00611 -0.00348 -0.00124 0.00414 0.00104 -0.00023 -0.00287 0.00374 -0.00618 -0.00703 -0.01368 -0.01021 -0.00562 0.00581 -0.00585 0.00219 -0.02387 -0.03125 -0.02107 -0.02844 0.07027 0.07402 0.07455 0.07830 0.07835 0.06900 0.06617 0.05682 -0.02000 -0.01434 -0.00900 -0.00335 -0.09790 -0.10232 -0.11017 -0.11459 0.00000 0.00002 -0.00164 0.00213 -0.00336 0.00002 0.00006 -0.00009 -0.00003 0.00005 0.00030 -0.00398 -0.00012 0.00023 0.00003 0.00181 -0.00743 -0.00062 0.01095 0.00384 0.00121 -0.00642 -0.00915 0.00050 -0.00614 -0.00350 -0.00129 0.00335 0.00118 -0.00005 -0.00313 0.00378 -0.00675 -0.00780 -0.01436 -0.01031 -0.00534 0.00578 -0.00562 0.00200 -0.02389 -0.03132 -0.02089 -0.02833 0.07020 0.07393 0.07458 0.07832 0.07826 0.06885 0.06616 0.05675 -0.02010 -0.01434 -0.00910 -0.00335 -0.09783 -0.10212 -0.11039 -0.11468 1.86353 1.82381 3.32767 3.32850 3.31761 1.86354 1.86340 1.82366 3.32103 1.82382 1.86380 3.31625 1.82390 1.86322 1.82381 1.83694 1.84092 1.90963 1.89910 1.93559 1.83924 1.91177 1.88147 1.83738 1.85213 1.88443 1.83493 1.88391 1.93455 1.83849 3.11327 3.08207 3.09713 3.09045 3.08319 3.09043 3.09169 3.16467 3.07924 3.19975 1.41665 -2.91633 -0.60379 1.34642 0.64430 2.72605 -1.31949 0.76226 -2.09418 -0.11331 2.10736 -2.19495 0.48293 -1.51864 2.51018 0.50861 -0.43198 -2.44859 1.61727 -0.39934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000056 0.187294 0.048152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.705237e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4512797727 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) -0.0096868593 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986133 0.000000 0.965105 1.549581 0.000000 3.165505 2.248388 3.521980 0.000000 4.336207 3.613693 4.562852 1.757381 0.000000 4.175055 3.627250 4.437018 2.267622 0.986034 0.000000 4.388129 4.206302 4.675315 3.666421 2.742919 1.757429 0.000000 4.818809 4.722559 4.932254 4.269611 3.201016 2.274825 0.965095 0.000000 5.103312 4.334269 5.423592 2.284240 0.965087 1.551201 3.159342 3.694164 0.000000 3.658855 3.644554 3.999174 3.640532 3.183138 2.269523 0.986119 1.550595 3.721524 0.000000 2.745650 1.760241 3.161805 0.986134 2.741755 3.185395 4.400693 5.019499 3.232114 4.191413 0.000000 3.171129 2.256055 3.784405 1.550327 3.173334 3.572626 4.706779 5.449993 3.432655 4.483068 0.965229 0.000000 2.746047 3.143754 3.215569 4.145338 4.385500 3.661114 2.741509 3.173173 5.002507 1.756991 4.306315 4.517063 0.000000 1.761795 2.242427 2.273252 3.619597 4.192086 3.647250 3.178514 3.619449 4.895704 2.261629 3.615658 3.903100 0.985850 0.000000 3.178944 3.760675 3.438254 4.937065 5.097895 4.337340 3.232334 3.411960 5.772210 2.285015 5.085289 5.378593 0.965102 1.551366 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:1.3451,-1.8482,.3538;.3804,-1.8743,.1509;1.404,-1.9475,1.3119;-1.6552,-.9611,-.1277;-2.1855,.6677,.2651;-1.4173,1.2761,.156;-.0062,2.3113,-.0046;.1418,2.7948,.8174;-2.8451,.9737,-.3695;.7883,1.7376,-.1145;-1.3259,-1.8777,-.2818;-1.3944,-2.0146,-1.2348;2.1477,.6644,-.41;1.8911,-.2369,-.1038;2.9048,.9131,.1344; 2.0369836 2.0312754 1.0648537 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= 6.11D-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 -382.395246414809 -382.395246415 1 3.810700901386e+02 -1.311507329233e+03 3.445931036107e+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= 2.11D+01 1.60D+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= 8.17D-01 1.76D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.59D-03 1.44D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.10D-05 5.21D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.42D-08 1.68D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.47D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.83D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.215 0.168 54.928 0.443 0.859 48.887 50.897 0.171 50.077 1.350 0.974 46.740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1798S Sat Apr 22 04:26:10 2023 -19.12286 -19.12278 -19.12276 -19.12268 -19.12266 -1.02315 -1.01393 -1.01390 -0.99859 -0.99848 -0.53485 -0.53220 -0.53043 -0.52923 -0.52774 -0.42443 -0.42381 -0.39724 -0.39091 -0.37829 -0.32618 -0.32524 -0.32254 -0.32109 -0.31814 0.01145 0.05065 0.05194 0.08546 0.09038 0.11093 0.12690 0.13071 0.13684 0.14495 0.15568 0.16547 0.17266 0.18186 0.19002 0.19283 0.21032 0.23176 0.23628 0.24336 0.24389 0.26412 0.26766 0.28879 0.29314 0.30126 0.32180 0.36701 0.38661 0.40899 0.48326 0.49761 0.50252 0.52655 0.53727 0.58322 0.58563 0.60031 0.63256 0.63891 0.89748 0.94687 0.95784 0.96975 0.97823 0.98471 1.00783 1.01770 1.02718 1.02915 1.07547 1.08369 1.09062 1.10038 1.10743 1.20708 1.23574 1.25835 1.26908 1.28967 1.29986 1.32188 1.32487 1.33921 1.34683 1.37635 1.39293 1.41082 1.43590 1.44870 1.58381 1.59051 1.60667 1.61578 1.62887 1.67622 1.70966 1.74085 1.77892 1.81714 2.02034 2.02442 2.03028 2.03290 2.04668 2.26595 2.29771 2.30362 2.35346 2.35455 2.55691 2.56981 2.58086 2.58208 2.60603 2.69535 2.70396 2.73789 2.76287 2.77293 3.06568 3.07414 3.09628 3.10699 3.11697 3.12245 3.13402 3.14334 3.15760 3.17711 3.28915 3.30205 3.31307 3.32415 3.33390 3.66262 3.68040 3.70081 3.71552 3.72681 3.88400 3.89363 3.90204 3.91030 3.91579 4.97338 4.98601 4.99276 4.99920 5.01100 5.37068 5.38618 5.38810 5.40737 5.41237 5.65023 5.65539 5.65889 5.66387 5.67492 49.86405 49.86552 49.90476 49.90747 49.92622 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 -0.754405 0.436545 0.316462 0.443477 -0.757823 0.431861 -0.751650 0.318490 0.320436 0.436860 -0.756344 0.316477 -0.763139 0.441157 0.321595 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.001397 -0.005526 0.003701 0.003610 -0.000387 0.00000 2.13386757e-01 7.06318460e-01 6.61746698e-01 5.52145144e+01 1.67564524e-01 5.49279986e+01 4.43354428e-01 8.58753491e-01 4.88873868e+01 -11.7561 -0.0008 0.0009 0.0012 1.8004 8.3381 20.5132 29.4399 55.5576 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 15.4877 28.9097 55.4947 59.8361 178.4687 212.3016 213.0864 223.1687 236.1912 242.4680 261.4180 264.7742 269.5756 276.9172 413.2380 429.4375 460.6085 486.3897 531.6893 664.9540 674.9068 773.6079 797.1979 863.9364 1601.6373 1616.2119 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952464 4.481E-9 7.39E-5 0.1201026 0.1331769 -382.2620696 -382.2611254 -382.3151541 -6.0050178,8.3619511,-2.3569334,-7.7908799,0.8137372,-4.7705703 C01 [X(H10O5)] -0.1287525 0.5242327 -0.8312227 -0.8504866 -0.0301655 0.2340485 -0.0005119 -1.1817958 0.0425928 0.2288458 0.029525 -0.9055569 0.3549216 -0.1166203 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; 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:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; 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/ CONF28 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 25 203.4512797727 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) -0.0096868593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986133 0.000000 0.965105 1.549581 0.000000 3.165505 2.248388 3.521980 0.000000 4.336207 3.613693 4.562852 1.757381 0.000000 4.175055 3.627250 4.437018 2.267622 0.986034 0.000000 4.388129 4.206302 4.675315 3.666421 2.742919 1.757429 0.000000 4.818809 4.722559 4.932254 4.269611 3.201016 2.274825 0.965095 0.000000 5.103312 4.334269 5.423592 2.284240 0.965087 1.551201 3.159342 3.694164 0.000000 3.658855 3.644554 3.999174 3.640532 3.183138 2.269523 0.986119 1.550595 3.721524 0.000000 2.745650 1.760241 3.161805 0.986134 2.741755 3.185395 4.400693 5.019499 3.232114 4.191413 0.000000 3.171129 2.256055 3.784405 1.550327 3.173334 3.572626 4.706779 5.449993 3.432655 4.483068 0.965229 0.000000 2.746047 3.143754 3.215569 4.145338 4.385500 3.661114 2.741509 3.173173 5.002507 1.756991 4.306315 4.517063 0.000000 1.761795 2.242427 2.273252 3.619597 4.192086 3.647250 3.178514 3.619449 4.895704 2.261629 3.615658 3.903100 0.985850 0.000000 3.178944 3.760675 3.438254 4.937065 5.097895 4.337340 3.232334 3.411960 5.772210 2.285015 5.085289 5.378593 0.965102 1.551366 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:1.3451,-1.8482,.3538;.3804,-1.8743,.1509;1.404,-1.9475,1.3119;-1.6552,-.9611,-.1277;-2.1855,.6677,.2651;-1.4173,1.2761,.156;-.0062,2.3113,-.0046;.1418,2.7948,.8174;-2.8451,.9737,-.3695;.7883,1.7376,-.1145;-1.3259,-1.8777,-.2818;-1.3944,-2.0146,-1.2348;2.1477,.6644,-.41;1.8911,-.2369,-.1038;2.9048,.9131,.1344; 2.0369836 2.0312754 1.0648537 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= 6.11D-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 -382.395246414805 -382.395246415 1 3.810700998234e+02 -1.311507332054e+03 3.445930967474e+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. PT58.400S Sat Apr 22 04:26:26 2023 -19.12286 -19.12278 -19.12276 -19.12267 -19.12266 -1.02315 -1.01393 -1.01390 -0.99859 -0.99848 -0.53485 -0.53220 -0.53043 -0.52923 -0.52774 -0.42443 -0.42381 -0.39724 -0.39091 -0.37829 -0.32618 -0.32524 -0.32254 -0.32109 -0.31814 0.01145 0.05065 0.05194 0.08546 0.09038 0.11093 0.12690 0.13071 0.13684 0.14495 0.15568 0.16547 0.17266 0.18186 0.19002 0.19283 0.21032 0.23176 0.23628 0.24336 0.24389 0.26412 0.26766 0.28879 0.29314 0.30126 0.32180 0.36701 0.38661 0.40899 0.48326 0.49761 0.50252 0.52655 0.53727 0.58322 0.58563 0.60031 0.63256 0.63891 0.89748 0.94687 0.95784 0.96975 0.97823 0.98471 1.00783 1.01770 1.02718 1.02915 1.07547 1.08369 1.09062 1.10038 1.10743 1.20708 1.23574 1.25835 1.26908 1.28967 1.29986 1.32188 1.32487 1.33921 1.34683 1.37635 1.39293 1.41082 1.43590 1.44870 1.58381 1.59051 1.60667 1.61578 1.62887 1.67622 1.70966 1.74085 1.77892 1.81714 2.02034 2.02442 2.03028 2.03290 2.04668 2.26595 2.29771 2.30362 2.35346 2.35455 2.55691 2.56981 2.58086 2.58208 2.60603 2.69535 2.70396 2.73789 2.76287 2.77293 3.06568 3.07414 3.09628 3.10699 3.11697 3.12245 3.13402 3.14334 3.15760 3.17711 3.28915 3.30205 3.31307 3.32415 3.33390 3.66262 3.68040 3.70081 3.71552 3.72681 3.88400 3.89363 3.90204 3.91030 3.91579 4.97338 4.98601 4.99276 4.99920 5.01100 5.37068 5.38618 5.38810 5.40738 5.41237 5.65023 5.65539 5.65889 5.66387 5.67492 49.86405 49.86552 49.90476 49.90747 49.92622 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 -0.754405 0.436546 0.316462 0.443477 -0.757822 0.431861 -0.751650 0.318490 0.320436 0.436861 -0.756344 0.316476 -0.763140 0.441158 0.321595 -0.00000 0.5424 1.7953 1.6820 2.5192 -29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287 2.7077 -5.2797 2.5720 1.0178 14.2005 5.4287 5.8956 19.7884 3.2521 1.8953 21.1920 -1.5650 -1.0177 -9.8416 14.4962 -2.1029 -460.5540 -605.6931 -46.5155 3.7200 81.8638 8.5465 51.4289 24.5284 5.5672 -197.7710 -104.2294 -73.7946 -1.8908 29.8874 -1.0835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952464 RMSD=6.778e-09 Dipole=-0.1287545,0.5242331,-0.8312229 Quadrupole=-6.0050197,8.3619541,-2.3569344,-7.7908785,0.8137377,-4.7705719 PG=C01 [X(H10O5)] 0 -1.0511897739 1.0367722722 1.7131467346 0 -1.0477163752 0.0673231937 1.5325531614 0 -1.8863489486 1.3576853878 1.3512742032 0 -0.6372048155 -1.7582557737 0.2859616729 0 -0.1580353034 -1.8436113462 -1.4026767893 0 0.3818482845 -1.0449999718 -1.6100615937 0 1.2960041464 0.4186633679 -1.9425741731 0 0.903846944 0.8885854712 -2.6887606026 0 0.4294858895 -2.5944089557 -1.5527251163 0 1.1981046126 1.0269870545 -1.172646313 0 -0.9573558745 -1.6614272451 1.2136403219 0 -0.2562967463 -2.0327014475 1.7634937797 0 1.0692884376 2.0195076308 0.2714199155 0 0.2869561397 1.7059247113 0.7828118831 0 0.872879273 2.9357896063 0.0406107497 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:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; 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/ CONF28 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 25 203.4512797727 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) -0.0096868593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986133 0.000000 0.965105 1.549581 0.000000 3.165505 2.248388 3.521980 0.000000 4.336207 3.613693 4.562852 1.757381 0.000000 4.175055 3.627250 4.437018 2.267622 0.986034 0.000000 4.388129 4.206302 4.675315 3.666421 2.742919 1.757429 0.000000 4.818809 4.722559 4.932254 4.269611 3.201016 2.274825 0.965095 0.000000 5.103312 4.334269 5.423592 2.284240 0.965087 1.551201 3.159342 3.694164 0.000000 3.658855 3.644554 3.999174 3.640532 3.183138 2.269523 0.986119 1.550595 3.721524 0.000000 2.745650 1.760241 3.161805 0.986134 2.741755 3.185395 4.400693 5.019499 3.232114 4.191413 0.000000 3.171129 2.256055 3.784405 1.550327 3.173334 3.572626 4.706779 5.449993 3.432655 4.483068 0.965229 0.000000 2.746047 3.143754 3.215569 4.145338 4.385500 3.661114 2.741509 3.173173 5.002507 1.756991 4.306315 4.517063 0.000000 1.761795 2.242427 2.273252 3.619597 4.192086 3.647250 3.178514 3.619449 4.895704 2.261629 3.615658 3.903100 0.985850 0.000000 3.178944 3.760675 3.438254 4.937065 5.097895 4.337340 3.232334 3.411960 5.772210 2.285015 5.085289 5.378593 0.965102 1.551366 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:1.3451,-1.8482,.3538;.3804,-1.8743,.1509;1.404,-1.9475,1.3119;-1.6552,-.9611,-.1277;-2.1855,.6677,.2651;-1.4173,1.2761,.156;-.0062,2.3113,-.0046;.1418,2.7948,.8174;-2.8451,.9737,-.3695;.7883,1.7376,-.1145;-1.3259,-1.8777,-.2818;-1.3944,-2.0146,-1.2348;2.1477,.6644,-.41;1.8911,-.2369,-.1038;2.9048,.9131,.1344; 2.0369836 2.0312754 1.0648537 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= 6.11D-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 -382.395246414805 -382.395246415 1 3.810700998234e+02 -1.311507332054e+03 3.445930967474e+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 7.9716 155.53 0.0072 0.000 24 27 0.10285 25 26 0.68088 -382.102294533 2 Singlet-A 8.0544 153.93 0.0154 0.000 24 26 0.67120 25 27 0.11868 3 Singlet-A 8.0839 153.37 0.0440 0.000 23 26 0.67401 4 Singlet-A 8.1603 151.94 0.1696 0.000 22 26 0.67495 5 Singlet-A 8.1978 151.24 0.1951 0.000 21 26 0.67444 23 27 -0.10611 24 28 0.10136 6 Singlet-A 9.1045 136.18 0.0069 0.000 21 27 0.12675 22 27 -0.10547 24 26 -0.13283 24 27 0.14037 25 26 -0.10030 25 27 0.61507 7 Singlet-A 9.1498 135.50 0.0284 0.000 22 26 0.11609 23 26 -0.10733 23 27 -0.14287 23 28 -0.19792 24 27 0.49808 24 28 0.12445 24 30 0.10355 25 28 -0.30711 8 Singlet-A 9.1749 135.13 0.0041 0.000 21 28 -0.14071 22 27 0.12966 22 29 -0.10287 24 26 0.10211 24 27 0.26701 24 28 0.12064 25 26 -0.10585 25 28 0.54449 9 Singlet-A 9.2090 134.63 0.0182 0.000 21 26 -0.16395 21 28 -0.10067 23 27 -0.34120 23 28 0.22802 24 27 -0.16137 24 28 0.43589 25 27 0.11067 10 Singlet-A 9.2382 134.21 0.0133 0.000 20 26 -0.19016 21 27 0.31533 21 28 -0.11409 22 28 -0.31684 23 26 0.10762 23 28 0.36235 24 27 0.14759 25 29 0.15435 11 Singlet-A 9.3297 132.89 0.0356 0.000 21 27 -0.13175 23 27 0.54793 24 28 0.37918 12 Singlet-A 9.3773 132.22 0.0143 0.000 22 27 0.63174 25 27 0.14062 25 28 -0.15328 13 Singlet-A 9.3782 132.20 0.0401 0.000 21 27 -0.33680 22 27 0.10542 22 28 0.20942 23 28 0.46120 24 27 0.20441 24 28 -0.22018 14 Singlet-A 9.4085 131.78 0.0121 0.000 20 26 -0.13391 21 27 -0.24901 21 28 0.44044 22 28 -0.39467 25 28 0.14317 15 Singlet-A 9.4157 131.68 0.0054 0.000 21 27 0.30715 21 28 0.43430 22 28 0.33897 23 28 0.10262 24 28 0.19818 25 27 -0.11898 16 Singlet-A 9.6745 128.16 0.0122 0.000 20 26 0.63201 21 27 0.15552 21 28 0.11909 22 28 -0.15016 17 Singlet-A 9.9320 124.83 0.0407 0.000 19 26 0.61078 20 28 -0.15519 25 29 0.20365 18 Singlet-A 9.9938 124.06 0.0037 0.000 19 26 -0.26625 22 28 0.15107 22 29 0.17036 23 29 -0.13125 25 29 0.54099 19 Singlet-A 10.0706 123.11 0.0565 0.000 18 26 -0.25553 20 27 -0.10363 21 29 0.19801 22 29 0.32694 23 29 0.19739 24 29 0.36173 25 30 -0.18155 20 Singlet-A 10.1293 122.40 0.1080 0.000 18 26 0.49128 20 27 0.15215 21 30 0.12205 22 29 0.31849 23 29 0.23207 23 30 0.11911 PT1834.400S Sat Apr 22 04:34:12 2023 -19.12286 -19.12278 -19.12276 -19.12267 -19.12266 -1.02315 -1.01393 -1.01390 -0.99859 -0.99848 -0.53485 -0.53220 -0.53043 -0.52923 -0.52774 -0.42443 -0.42381 -0.39724 -0.39091 -0.37829 -0.32618 -0.32524 -0.32254 -0.32109 -0.31814 0.01145 0.05065 0.05194 0.08546 0.09038 0.11093 0.12690 0.13071 0.13684 0.14495 0.15568 0.16547 0.17266 0.18186 0.19002 0.19283 0.21032 0.23176 0.23628 0.24336 0.24389 0.26412 0.26766 0.28879 0.29314 0.30126 0.32180 0.36701 0.38661 0.40899 0.48326 0.49761 0.50252 0.52655 0.53727 0.58322 0.58563 0.60031 0.63256 0.63891 0.89748 0.94687 0.95784 0.96975 0.97823 0.98471 1.00783 1.01770 1.02718 1.02915 1.07547 1.08369 1.09062 1.10038 1.10743 1.20708 1.23574 1.25835 1.26908 1.28967 1.29986 1.32188 1.32487 1.33921 1.34683 1.37635 1.39293 1.41082 1.43590 1.44870 1.58381 1.59051 1.60667 1.61578 1.62887 1.67622 1.70966 1.74085 1.77892 1.81714 2.02034 2.02442 2.03028 2.03290 2.04668 2.26595 2.29771 2.30362 2.35346 2.35455 2.55691 2.56981 2.58086 2.58208 2.60603 2.69535 2.70396 2.73789 2.76287 2.77293 3.06568 3.07414 3.09628 3.10699 3.11697 3.12245 3.13402 3.14334 3.15760 3.17711 3.28915 3.30205 3.31307 3.32415 3.33390 3.66262 3.68040 3.70081 3.71552 3.72681 3.88400 3.89363 3.90204 3.91030 3.91579 4.97338 4.98601 4.99276 4.99920 5.01100 5.37068 5.38618 5.38810 5.40738 5.41237 5.65023 5.65539 5.65889 5.66387 5.67492 49.86405 49.86552 49.90476 49.90747 49.92622 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 -0.754405 0.436546 0.316462 0.443477 -0.757822 0.431861 -0.751650 0.318490 0.320436 0.436861 -0.756344 0.316476 -0.763140 0.441158 0.321595 -0.00000 0.5424 1.7953 1.6820 2.5192 -29.4361 -37.4235 -29.5719 1.0178 14.2005 5.4287 2.7077 -5.2797 2.5720 1.0178 14.2005 5.4287 5.8956 19.7884 3.2521 1.8953 21.1920 -1.5650 -1.0177 -9.8416 14.4962 -2.1029 -460.5540 -605.6931 -46.5155 3.7200 81.8638 8.5465 51.4289 24.5284 5.5672 -197.7710 -104.2294 -73.7946 -1.8908 29.8874 -1.0835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952464 RMSD=6.778e-09 PG=C01[X(H10O5)] 0 -1.0511897739 1.0367722722 1.7131467346 0 -1.0477163752 0.0673231937 1.5325531614 0 -1.8863489486 1.3576853878 1.3512742032 0 -0.6372048155 -1.7582557737 0.2859616729 0 -0.1580353034 -1.8436113462 -1.4026767893 0 0.3818482845 -1.0449999718 -1.6100615937 0 1.2960041464 0.4186633679 -1.9425741731 0 0.903846944 0.8885854712 -2.6887606026 0 0.4294858895 -2.5944089557 -1.5527251163 0 1.1981046126 1.0269870545 -1.172646313 0 -0.9573558745 -1.6614272451 1.2136403219 0 -0.2562967463 -2.0327014475 1.7634937797 0 1.0692884376 2.0195076308 0.2714199155 0 0.2869561397 1.7059247113 0.7828118831 0 0.872879273 2.9357896063 0.0406107497 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:-1.0512,1.0368,1.7131;-1.0477,.0673,1.5326;-1.8863,1.3577,1.3513;-.6372,-1.7583,.286;-.158,-1.8436,-1.4027;.3818,-1.045,-1.6101;1.296,.4187,-1.9426;.9038,.8886,-2.6888;.4295,-2.5944,-1.5527;1.1981,1.027,-1.1726;-.9574,-1.6614,1.2136;-.2563,-2.0327,1.7635;1.0693,2.0195,.2714;.287,1.7059,.7828;.8729,2.9358,.0406; 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/ CONF28 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 25 203.4512797727 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) -0.0096868593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986133 0.000000 0.965105 1.549581 0.000000 3.165505 2.248388 3.521980 0.000000 4.336207 3.613693 4.562852 1.757381 0.000000 4.175055 3.627250 4.437018 2.267622 0.986034 0.000000 4.388129 4.206302 4.675315 3.666421 2.742919 1.757429 0.000000 4.818809 4.722559 4.932254 4.269611 3.201016 2.274825 0.965095 0.000000 5.103312 4.334269 5.423592 2.284240 0.965087 1.551201 3.159342 3.694164 0.000000 3.658855 3.644554 3.999174 3.640532 3.183138 2.269523 0.986119 1.550595 3.721524 0.000000 2.745650 1.760241 3.161805 0.986134 2.741755 3.185395 4.400693 5.019499 3.232114 4.191413 0.000000 3.171129 2.256055 3.784405 1.550327 3.173334 3.572626 4.706779 5.449993 3.432655 4.483068 0.965229 0.000000 2.746047 3.143754 3.215569 4.145338 4.385500 3.661114 2.741509 3.173173 5.002507 1.756991 4.306315 4.517063 0.000000 1.761795 2.242427 2.273252 3.619597 4.192086 3.647250 3.178514 3.619449 4.895704 2.261629 3.615658 3.903100 0.985850 0.000000 3.178944 3.760675 3.438254 4.937065 5.097895 4.337340 3.232334 3.411960 5.772210 2.285015 5.085289 5.378593 0.965102 1.551366 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:1.3451,-1.8482,.3538;.3804,-1.8743,.1509;1.404,-1.9475,1.3119;-1.6552,-.9611,-.1277;-2.1855,.6677,.2651;-1.4173,1.2761,.156;-.0062,2.3113,-.0046;.1418,2.7948,.8174;-2.8451,.9737,-.3695;.7883,1.7376,-.1145;-1.3259,-1.8777,-.2818;-1.3944,-2.0146,-1.2348;2.1477,.6644,-.41;1.8911,-.2369,-.1038;2.9048,.9131,.1344; 2.0369836 2.0312754 1.0648537 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= 4.23D-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 -382.399202693634 -382.408788244980 -0.009585551346 -382.408832252683 -0.000044007703 -382.408841286210 -0.000009033527 -382.408846412159 -0.000005125950 -382.408846447273 -0.000000035114 -382.408846447364 -0.000000000091 -382.408846447360 0.000000000004 -382.408846447 8 3.810389264844e+02 -1.311578474098e+03 3.446818120977e+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. PT372.600S Sat Apr 22 04:35:59 2023 -19.12264 -19.12258 -19.12255 -19.12247 -19.12244 -1.02218 -1.01292 -1.01289 -0.99752 -0.99741 -0.53375 -0.53109 -0.52935 -0.52814 -0.52665 -0.42455 -0.42391 -0.39751 -0.39115 -0.37872 -0.32644 -0.32547 -0.32273 -0.32143 -0.31848 0.01023 0.04885 0.05061 0.08346 0.08864 0.10969 0.12605 0.12990 0.13534 0.14405 0.15450 0.16385 0.17121 0.18025 0.18759 0.19081 0.20761 0.22979 0.23288 0.23923 0.24089 0.26171 0.26411 0.28550 0.28916 0.29840 0.31486 0.35257 0.37266 0.39618 0.46478 0.48111 0.48663 0.50338 0.50567 0.52983 0.54970 0.56482 0.56974 0.58301 0.59298 0.61767 0.62881 0.64884 0.66142 0.68690 0.69981 0.70958 0.74321 0.76923 0.79942 0.80585 0.82398 0.82615 0.83963 0.84485 0.85156 0.86538 0.87787 0.89562 0.90990 0.92148 0.93643 0.94848 0.96568 0.99333 1.01527 1.02697 1.03456 1.03789 1.06012 1.06481 1.07658 1.08264 1.09702 1.11767 1.12515 1.13959 1.15064 1.16306 1.19476 1.21616 1.23289 1.24684 1.26347 1.27237 1.28529 1.29497 1.33222 1.33883 1.37890 1.39634 1.47097 1.49207 1.51460 1.53451 1.55318 1.56065 1.57172 1.58238 1.60514 1.62252 1.65388 1.65640 1.76041 1.79460 1.84086 1.84835 1.91346 1.93606 2.18954 2.20487 2.22983 2.23335 2.24180 2.65725 2.67826 2.70744 2.74127 2.74928 2.77439 2.80819 2.82695 2.83024 2.86652 3.06147 3.09682 3.10492 3.12181 3.14754 3.15814 3.18412 3.20057 3.23833 3.27898 3.28487 3.31162 3.32611 3.36071 3.37667 3.40462 3.41702 3.44483 3.45852 3.46140 3.48969 3.49941 3.55927 3.56962 3.60826 3.77692 3.79395 3.80807 3.81605 3.85760 3.99659 4.00591 4.02544 4.02835 4.03363 4.11113 4.14723 4.17147 4.19787 4.25259 4.28597 4.29974 4.32751 4.33593 4.34878 4.62312 4.62892 4.64551 4.65752 4.66231 4.81271 4.82727 4.84803 4.85608 4.86717 5.04053 5.05098 5.07306 5.07563 5.09569 5.13045 5.13601 5.13940 5.14516 5.16764 5.26329 5.26914 5.27776 5.28576 5.29302 5.35134 5.36655 5.36924 5.41744 5.41876 5.42655 5.44187 5.44835 5.45630 5.45917 5.57503 5.57806 5.57876 5.58244 5.58667 5.64136 5.67038 5.68412 5.69515 5.70132 5.77373 5.78548 5.79369 5.90503 5.91039 6.90831 6.91606 6.97481 6.97717 6.98639 6.99946 7.01004 7.04285 7.04638 7.09862 14.38221 14.38587 14.38812 14.38918 14.39198 14.39686 14.39937 14.40276 14.40887 14.41316 14.42306 14.43090 14.44156 14.45035 14.45495 14.65787 14.66043 14.66160 14.66816 14.67166 15.05876 15.06207 15.06280 15.06410 15.06597 50.00275 50.00438 50.00772 50.00842 50.01316 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 -0.799731 0.504171 0.296298 0.505674 -0.799109 0.497745 -0.793478 0.296004 0.298791 0.498409 -0.801591 0.296106 -0.797815 0.502158 0.296367 -0.00000 0.5177 1.7056 1.5935 2.3909 -29.2112 -36.8684 -29.3793 0.9594 13.5872 5.1757 2.6084 -5.0488 2.4403 0.9594 13.5872 5.1757 5.7168 18.9887 3.1203 1.7850 20.4254 -1.4339 -0.9587 -9.5216 13.8598 -1.9691 -459.6866 -600.1487 -45.8286 3.4155 78.8869 8.1376 50.0705 23.6067 5.3365 -196.1448 -103.1685 -73.3926 -2.3695 28.9781 -0.9934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088464 RMSD=7.488e-09 Dipole=-0.1207335,0.4984247,-0.7885643 Quadrupole=-5.7445381,8.0059144,-2.2613763,-7.4544424,0.7660511,-4.5466399 PG=C01 [X(H10O5)] 0 -1.0511897739 1.0367722722 1.7131467346 0 -1.0477163752 0.0673231937 1.5325531614 0 -1.8863489486 1.3576853878 1.3512742032 0 -0.6372048155 -1.7582557737 0.2859616729 0 -0.1580353034 -1.8436113462 -1.4026767893 0 0.3818482845 -1.0449999718 -1.6100615937 0 1.2960041464 0.4186633679 -1.9425741731 0 0.903846944 0.8885854712 -2.6887606026 0 0.4294858895 -2.5944089557 -1.5527251163 0 1.1981046126 1.0269870545 -1.172646313 0 -0.9573558745 -1.6614272451 1.2136403219 0 -0.2562967463 -2.0327014475 1.7634937797 0 1.0692884376 2.0195076308 0.2714199155 0 0.2869561397 1.7059247113 0.7828118831 0 0.872879273 2.9357896063 0.0406107497