Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF15 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:1.5382,1.5174,.5351;2.4872,1.4588,.6893;1.4057,1.1078,-.3527;-1.4865,-.8301,-.7627;-1.92,-.8167,.8906;-1.1011,-.5925,1.392;1.1565,.3846,-1.8791;.282,-.0706,-1.8281;-2.4894,-.0499,1.0019;1.0123,1.1235,-2.4771;-1.2289,-.8387,-1.7151;-1.0814,-1.7674,-1.9184;.3412,-.1875,2.2309;.7994,.4404,1.623;.8754,-.9868,2.2047; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070886/Gau-128598.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070886/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF1 #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/ CONF15 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 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9632 0.9867 1.6998 1.7073 1.7091 0.9867 0.986 0.9616 1.7169 0.9872 0.9614 1.6988 0.962 0.9868 0.9617 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 3 3 8 4 4 8 6 6 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 8 12 12 14 15 15 104.5399 106.6945 104.7437 106.4406 105.5658 104.5728 106.1616 104.6172 104.6944 107.0035 104.6264 106.6164 103.8348 104.9111 104.7229 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 3 4 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1149 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 179.671 178.6642 179.171 177.9123 180.1006 179.6963 179.7869 179.4217 180.667 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 145.5071 -104.1455 33.535 143.8824 -152.5669 -43.1008 -42.0434 67.4226 -14.7764 97.9854 95.9701 -151.268 34.6379 -74.8569 -76.518 173.9872 -11.1791 -122.6708 -121.3096 127.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 175 A 170 A 260 175 207.3842776318 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= 5.04D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 37 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00006 0.00085 0.00153 0.00269 0.00483 0.00703 0.01233 0.01336 0.01383 0.01728 0.02147 0.03070 0.03400 0.03966 0.04089 0.04886 0.05367 0.06655 0.06752 0.07188 0.07771 0.07963 0.08712 0.09743 0.10317 0.11161 0.14314 0.15955 0.45934 0.48967 0.49056 0.49848 0.51405 0.54699 0.55018 0.55230 0.55703 0.56312 -3.37832904e-06 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 1.82354 1.86340 3.31664 3.31682 3.31716 1.86352 1.86294 1.82369 3.32713 1.86349 1.82369 3.31714 1.82378 1.86363 1.82383 1.83774 1.92854 1.88196 1.87071 1.93823 1.83749 1.89583 1.92576 1.83729 1.89153 1.83596 1.92667 1.85376 1.89543 1.83560 3.09599 3.11666 3.11216 3.11073 3.10648 3.13460 3.14925 3.17924 3.15154 3.20725 2.41495 -1.86946 0.35563 2.35440 -2.58966 -0.57697 -0.57874 1.43394 -0.36291 1.69596 1.63019 -2.59412 0.53767 -1.42035 -1.52947 2.79569 0.03559 -1.96028 -2.02711 2.26020 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00004 -0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00005 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00008 0.00020 -0.00002 0.00001 0.00000 -0.00010 -0.00001 -0.00000 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00026 -0.00003 -0.00007 0.00002 -0.00017 0.00008 -0.00001 -0.00002 -0.00000 0.00004 -0.00003 0.00009 0.00003 0.00025 -0.00000 -0.00001 0.00003 -0.00001 0.00008 0.00003 -0.00006 0.00018 -0.00018 0.00066 0.00064 0.00085 0.00083 -0.00023 -0.00016 -0.00044 -0.00037 0.00032 0.00036 0.00029 0.00034 0.00022 0.00016 0.00032 0.00025 -0.00082 -0.00081 -0.00089 -0.00088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00008 0.00020 -0.00002 0.00001 0.00000 -0.00010 -0.00001 -0.00000 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00026 -0.00003 -0.00007 0.00002 -0.00017 0.00008 -0.00001 -0.00002 -0.00000 0.00004 -0.00003 0.00009 0.00003 0.00025 -0.00000 -0.00001 0.00003 -0.00001 0.00008 0.00003 -0.00006 0.00018 -0.00018 0.00066 0.00064 0.00085 0.00083 -0.00023 -0.00016 -0.00044 -0.00037 0.00032 0.00036 0.00029 0.00034 0.00022 0.00016 0.00032 0.00025 -0.00082 -0.00081 -0.00089 -0.00088 1.82354 1.86339 3.31663 3.31690 3.31736 1.86350 1.86295 1.82369 3.32704 1.86349 1.82369 3.31719 1.82377 1.86365 1.82383 1.83774 1.92849 1.88170 1.87068 1.93816 1.83751 1.89566 1.92584 1.83727 1.89152 1.83596 1.92671 1.85373 1.89552 1.83562 3.09623 3.11665 3.11215 3.11077 3.10647 3.13468 3.14928 3.17917 3.15172 3.20707 2.41561 -1.86882 0.35648 2.35524 -2.58988 -0.57714 -0.57918 1.43357 -0.36259 1.69633 1.63049 -2.59378 0.53789 -1.42019 -1.52916 2.79594 0.03477 -1.96109 -2.02800 2.25932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000018 0.001470 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.199170e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.965 0.9861 1.7551 1.7552 1.7554 0.9861 0.9858 0.9651 1.7606 0.9861 0.9651 1.7554 0.9651 0.9862 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 3 3 8 4 4 8 6 6 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 8 12 12 14 15 15 105.2945 110.497 107.8285 107.1837 111.0524 105.2802 108.6233 110.3377 105.2687 108.3769 105.193 110.3901 106.2125 108.6001 105.1719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 6 8 14 3 4 6 8 7 11 13 11 13 7 11 13 11 5 1 7 13 4 5 1 7 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.3869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5713 178.3137 178.232 177.9884 179.5995 180.4386 182.1568 180.5701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 138.3663 -107.1122 20.3759 134.8974 -148.3763 -33.0581 -33.1596 82.1586 -20.7934 97.1716 93.4031 -148.632 30.8063 -81.3802 -87.6324 160.1812 2.0393 -112.316 -116.1449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0101487169 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:1.5382,1.5174,.5351;2.4872,1.4588,.6892;1.4057,1.1078,-.3527;-1.4865,-.8301,-.7626;-1.92,-.8167,.8906;-1.1011,-.5925,1.392;1.1565,.3846,-1.8791;.282,-.0706,-1.8281;-2.4894,-.0499,1.0019;1.0123,1.1235,-2.4771;-1.229,-.8387,-1.7151;-1.0814,-1.7674,-1.9185;.3412,-.1875,2.2309;.7994,.4404,1.623;.8754,-.9867,2.2047; 0.000000 0.963204 0.000000 0.986681 1.542236 0.000000 4.042748 4.810147 3.505512 0.000000 4.187277 4.964014 4.038532 1.709148 0.000000 3.485904 4.192509 3.495555 2.201674 0.986027 0.000000 2.693945 3.085625 1.707339 3.115746 4.310370 4.092855 0.000000 3.111931 3.679479 2.197243 2.199956 3.577218 3.543141 0.987200 0.000000 4.346929 5.209634 4.283359 2.174404 0.961641 1.540830 4.667110 3.961048 0.000000 3.082987 3.509016 2.160512 3.605563 4.868657 4.730796 0.961418 1.542854 5.073657 0.000000 4.274541 4.986898 3.547740 0.986715 2.695844 3.119428 2.685882 1.698779 3.097259 3.074762 0.000000 4.865343 5.472004 4.111403 1.542240 3.081814 3.512762 3.104943 2.178537 3.668874 3.612839 0.962027 0.000000 2.686116 3.113244 3.079950 3.565756 2.702783 1.716931 4.228966 4.061040 3.088962 4.932938 4.296522 4.662235 0.000000 1.699798 2.181224 2.171753 3.539861 3.084061 2.175277 3.520698 3.526795 3.382635 4.162008 4.110094 4.577434 0.986775 0.000000 3.081846 3.297779 3.347998 3.795877 3.093531 2.173117 4.317122 4.177900 3.694135 5.137240 4.451450 4.630232 0.961685 1.543020 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0794,.6368,-.4667;-2.816,.9234,.0838;-1.3326,1.2277,-.2085;1.8484,-.2401,-.0825;1.2895,-1.843,-.2812;.3357,-1.839,-.0314;-.0245,2.2289,.2403;.786,1.6696,.1713;1.2905,-2.0009,-1.2298;.0542,2.8622,-.4788;2.1651,.6868,.0369;2.5897,.6891,.9002;-1.3257,-1.7917,.3991;-1.6245,-.9036,.0897;-1.3311,-1.7308,1.3588; 2.1345051 2.1154725 1.1227022 -19.12174 -19.12169 -19.12167 -19.12117 -19.12091 -1.02675 -1.01604 -1.01580 -0.99808 -0.99762 -0.53276 -0.53173 -0.53096 -0.53009 -0.52824 -0.43176 -0.42552 -0.39753 -0.39357 -0.37592 -0.32479 -0.32405 -0.32300 -0.32019 -0.31907 0.01230 0.05303 0.05406 0.08400 0.09160 0.11403 0.12867 0.13293 0.13457 0.14916 0.15622 0.16987 0.17386 0.18661 0.19074 0.19894 0.21502 0.21913 0.23151 0.24680 0.25880 0.26439 0.27532 0.30028 0.30337 0.33585 0.34876 0.36129 0.38391 0.40981 0.47811 0.49951 0.50678 0.52147 0.54163 0.57415 0.58873 0.62325 0.64357 0.64595 0.89596 0.93329 0.94005 0.97306 0.97566 0.98701 1.01377 1.01743 1.02581 1.03123 1.08153 1.09090 1.10039 1.11253 1.11429 1.20229 1.21454 1.26629 1.28549 1.30285 1.30725 1.32267 1.33129 1.34823 1.36815 1.39635 1.41761 1.43213 1.44149 1.46324 1.57042 1.60186 1.61351 1.62686 1.63927 1.70280 1.74821 1.75998 1.79038 1.80391 2.01243 2.02423 2.03207 2.03741 2.05748 2.28560 2.32498 2.33070 2.38185 2.38723 2.59099 2.60195 2.61530 2.64508 2.66059 2.71731 2.72871 2.78111 2.79673 2.80581 3.06670 3.08336 3.09173 3.10217 3.10821 3.11730 3.12376 3.16280 3.16653 3.18966 3.29504 3.29658 3.32551 3.32947 3.35930 3.62831 3.68252 3.70387 3.73541 3.75022 3.88863 3.90586 3.91390 3.92223 3.94040 4.98351 4.98946 4.99976 5.00432 5.02117 5.39483 5.39899 5.40474 5.41145 5.41460 5.66465 5.66648 5.66924 5.67848 5.68353 49.86891 49.87089 49.91877 49.92141 49.94710 1-A. -0.5149 1.7812 1.5402 2.4104 -33.7840 -37.6163 -28.8637 -2.4765 -3.3880 -1.5584 -0.3626 -4.1950 4.5576 -2.4765 -3.3880 -1.5584 -17.4962 29.2912 4.3385 0.2573 14.5045 23.6626 6.9860 -11.7711 -15.7973 8.5777 -497.5509 -550.2947 -48.0143 -30.1676 3.3398 -7.1068 -32.6606 -12.6521 -1.6316 -203.7906 -89.3889 -81.1876 21.3301 -14.0732 4.7675 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; 0.000000 0.964976 0.000000 0.986068 1.550968 0.000000 4.183404 4.932936 3.647932 0.000000 4.323701 5.109017 4.177966 1.755368 0.000000 3.605036 4.338248 3.629566 2.252923 0.985825 0.000000 2.740581 3.156663 1.755184 3.184261 4.403818 4.211270 0.000000 3.182018 3.747433 2.271246 2.268303 3.671867 3.654545 0.986119 0.000000 4.599720 5.466972 4.514370 2.286856 0.965055 1.550687 4.803762 4.104573 0.000000 3.209687 3.665471 2.278028 3.671891 4.935457 4.823237 0.965057 1.550805 5.184568 0.000000 4.396535 5.080636 3.674478 0.986134 2.741287 3.169251 2.741143 1.755356 3.215144 3.150797 0.000000 4.943880 5.516089 4.216071 1.550071 3.145028 3.576213 3.206550 2.278855 3.784771 3.734094 0.965102 0.000000 2.739550 3.227166 3.179258 3.639766 2.745750 1.760642 4.378744 4.190486 3.163907 5.073829 4.364493 4.724987 0.000000 1.755093 2.279825 2.261066 3.634166 3.161090 2.245439 3.647086 3.639456 3.541540 4.309967 4.191966 4.631696 0.986189 0.000000 3.170067 3.434034 3.548415 3.952914 3.177761 2.261708 4.644821 4.465436 3.785681 5.451154 4.619490 4.793202 0.965129 1.549918 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0944,-.8716,-.3268;-2.8321,-1.0818,.2586;-1.9026,.083,-.171;1.6146,1.037,-.0078;2.2196,-.5815,-.3175;1.4883,-1.21,-.1123;-1.4833,1.7672,.0907;-.5006,1.8481,.1075;2.4076,-.7077,-1.2556;-1.7697,2.3044,-.6581;1.2517,1.9389,.1574;1.5511,2.1735,1.0444;.162,-2.2842,.3199;-.6682,-1.7875,.1287;.1667,-2.4096,1.2768; 2.0357451 2.0308469 1.0609200 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= 6.68D-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 -2.02562521e-01 7.00791311e-01 6.05952643e-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 -0.000185337 0.001924206 0.001309104 0.002200836 0.000629916 0.000986097 -0.000264349 -0.000571008 -0.001851182 -0.000720249 -0.000129803 0.001692209 -0.000707569 -0.002464096 -0.000809078 0.001532470 0.000554221 0.001350767 0.002252772 -0.001084844 0.000944892 -0.001470358 -0.000899506 -0.000095102 -0.003127198 0.002521970 0.000580979 0.000178067 0.002865230 -0.002985297 -0.000582449 0.001389200 -0.001528170 0.000157605 -0.003210680 -0.001559922 -0.002473278 0.000401058 0.002259571 0.001105416 0.001216941 -0.000980708 0.002103621 -0.003142806 0.000685841 0.003210680 0.001643440 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395432619614 -382.395434374638 -0.000001755024 -382.395434383925 -0.000000009287 -382.395434392558 -0.000000008632 -382.395434393226 -0.000000000668 -382.395434393232 -0.000000000006 -382.395434393236 -0.000000000003 -382.395434393 7 3.810722183148e+02 -1.311438530900e+03 3.445565138479e+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) PT9549.800S Sat Apr 22 03:17:53 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 -0.761560 0.319485 0.435992 0.444054 -0.763193 0.448654 -0.753753 0.439511 0.314115 0.316248 -0.758096 0.316021 -0.765409 0.453367 0.314562 -0.00000 -19.12278 -19.12276 -19.12272 -19.12270 -19.12264 -1.02319 -1.01395 -1.01391 -0.99852 -0.99848 -0.53348 -0.53111 -0.53027 -0.53014 -0.52923 -0.42922 -0.42442 -0.39524 -0.39115 -0.37342 -0.32547 -0.32475 -0.32309 -0.32191 -0.32001 0.01167 0.05128 0.05178 0.08403 0.08988 0.11264 0.12713 0.13180 0.13338 0.14746 0.15454 0.16519 0.17107 0.18875 0.19149 0.19725 0.21193 0.21800 0.23232 0.24427 0.25155 0.26011 0.27527 0.28976 0.29019 0.32621 0.33247 0.34983 0.35677 0.39991 0.48208 0.49720 0.50597 0.52259 0.53837 0.58368 0.58796 0.60312 0.63596 0.63789 0.89465 0.94323 0.94983 0.97105 0.97452 0.98666 1.01157 1.01952 1.02229 1.02774 1.07856 1.08302 1.08900 1.10022 1.11392 1.22470 1.23267 1.25972 1.28222 1.29376 1.30010 1.30413 1.31454 1.33397 1.36480 1.36906 1.38853 1.40539 1.42295 1.44478 1.55022 1.59476 1.60649 1.61891 1.63098 1.70269 1.74361 1.75023 1.78321 1.79301 2.01676 2.02589 2.02856 2.03228 2.04924 2.26854 2.29972 2.30128 2.34618 2.35137 2.55742 2.56565 2.57500 2.58753 2.60430 2.69601 2.69971 2.73639 2.76238 2.76932 3.07068 3.08641 3.09375 3.10509 3.10631 3.11776 3.12242 3.15772 3.16114 3.18261 3.28997 3.29167 3.31704 3.32040 3.34465 3.63793 3.68716 3.69723 3.72557 3.73289 3.88252 3.89291 3.89904 3.91030 3.91920 4.97972 4.98654 4.99287 4.99620 5.00474 5.37364 5.38715 5.39053 5.40534 5.40772 5.65093 5.65396 5.66022 5.66163 5.66643 49.85789 49.86420 49.90637 49.90820 49.92591 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 -0.756594 0.320454 0.431492 0.433080 -0.755146 0.436131 -0.748485 0.430208 0.318202 0.318686 -0.748992 0.316867 -0.755233 0.442389 0.316941 -0.00000 -4.74171772e-01 2.66856352e-01 6.50356550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2052 0.6783 1.6530 2.1553 -32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279 -0.1755 -4.9292 5.1048 0.6969 -2.1326 -4.7279 -28.4348 16.6466 3.5466 -8.4146 -1.8035 -0.6201 12.0825 -2.7170 11.5706 21.7189 -544.4410 -619.5258 -41.2393 26.8931 -38.8467 -12.5380 -28.7933 -7.1619 -7.4474 -180.0551 -86.3922 -74.2615 -8.2348 27.8333 -3.4081 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954344 1.342E-9 2.884E-5 2.8257789,0.8020474,-3.6278264,-2.6071765,1.7859144,-2.8604172 C01 [X(H10O5)] 0.7101372 -0.3332599 -0.3219595 0.000004548 0.000042675 0.000016760 -0.000011400 -0.000020752 0.000008835 0.000004750 -0.000069475 0.000017572 0.000041690 0.000020686 -0.000001337 -0.000040193 0.000001410 0.000021276 0.000028454 -0.000013980 -0.000035946 -0.000000273 0.000047045 -0.000003096 0.000025600 0.000039189 0.000065606 -0.000003945 -0.000002834 -0.000012140 -0.000023487 -0.000008163 -0.000033918 0.000015606 -0.000051532 -0.000052681 -0.000020984 0.000004804 0.000005446 0.000003100 0.000028410 0.000055176 -0.000015721 -0.000019973 -0.000036915 -0.000007745 0.000002490 -0.000014639 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF15 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; Optimization 5H2O-solo/ CONF15 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/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.965 0.9861 1.7551 1.7552 1.7554 0.9861 0.9858 0.9651 1.7606 0.9861 0.9651 1.7554 0.9651 0.9862 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 3 3 8 4 4 8 6 6 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 8 12 12 14 15 15 105.2945 110.497 107.8285 107.1837 111.0524 105.2802 108.6233 110.3377 105.2687 108.3769 105.193 110.3901 106.2125 108.6001 105.1719 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 3 4 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5713 178.3137 178.232 177.9884 179.5995 180.4386 182.1568 180.5701 183.7618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 138.3663 -107.1122 20.3759 134.8974 -148.3763 -33.0581 -33.1596 82.1586 -20.7934 97.1716 93.4031 -148.632 30.8063 -81.3802 -87.6324 160.1812 2.0393 -112.316 -116.1449 129.4998 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. 0.00022 0.00029 0.00160 0.00180 0.00334 0.00378 0.00448 0.00747 0.00792 0.00875 0.01081 0.01314 0.01461 0.01471 0.01567 0.01715 0.01851 0.01873 0.01915 0.01988 0.02044 0.02115 0.02137 0.02285 0.06370 0.06687 0.06736 0.06829 0.06995 0.43755 0.43802 0.45046 0.45526 0.45790 0.52657 0.52664 0.52705 0.52718 0.52751 Angle between quadratic step and forces= 72.72 degrees. 1 2 3 0.01973399 0.00023088 0.00000001 0.00016212 0.00003936 0.00003936 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 1.82354 1.86340 3.31664 3.31682 3.31716 1.86352 1.86294 1.82369 3.32713 1.86349 1.82369 3.31714 1.82378 1.86363 1.82383 1.83774 1.92854 1.88196 1.87071 1.93823 1.83749 1.89583 1.92576 1.83729 1.89153 1.83596 1.92667 1.85376 1.89543 1.83560 3.09599 3.11666 3.11216 3.11073 3.10648 3.13460 3.14925 3.17924 3.15154 3.20725 2.41495 -1.86946 0.35563 2.35440 -2.58966 -0.57697 -0.57874 1.43394 -0.36291 1.69596 1.63019 -2.59412 0.53767 -1.42035 -1.52947 2.79569 0.03559 -1.96028 -2.02711 2.26020 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00004 -0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00005 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00089 -0.00089 0.00120 -0.00006 0.00002 0.00001 0.00052 -0.00005 -0.00001 -0.00062 -0.00004 0.00010 -0.00003 -0.00029 -0.00354 0.00112 -0.00143 -0.00088 -0.00003 0.00165 0.00611 0.00027 -0.00365 0.00025 0.00538 0.00056 -0.00328 0.00015 0.00351 0.00053 0.00241 0.00194 0.00395 -0.00027 0.00236 0.00045 0.00097 0.00180 -0.04173 -0.03701 -0.03807 -0.03336 0.02857 0.02652 0.02732 0.02527 -0.01944 -0.01428 -0.02089 -0.01573 -0.00470 -0.00396 -0.00342 -0.00267 0.03481 0.03358 0.02644 0.02521 -0.00002 -0.00001 -0.00089 -0.00090 0.00121 -0.00006 0.00004 0.00001 0.00053 -0.00006 -0.00001 -0.00063 -0.00004 0.00010 -0.00003 -0.00027 -0.00351 0.00101 -0.00146 -0.00088 -0.00003 0.00152 0.00614 0.00029 -0.00372 0.00029 0.00539 0.00051 -0.00326 0.00017 0.00338 0.00047 0.00237 0.00181 0.00387 -0.00024 0.00237 0.00043 0.00098 0.00181 -0.04174 -0.03702 -0.03808 -0.03336 0.02859 0.02652 0.02733 0.02526 -0.01942 -0.01428 -0.02088 -0.01574 -0.00472 -0.00396 -0.00342 -0.00266 0.03480 0.03358 0.02644 0.02523 1.82353 1.86339 3.31576 3.31592 3.31838 1.86347 1.86298 1.82370 3.32766 1.86344 1.82368 3.31652 1.82374 1.86373 1.82380 1.83747 1.92502 1.88297 1.86925 1.93736 1.83746 1.89735 1.93190 1.83758 1.88781 1.83625 1.93206 1.85426 1.89217 1.83576 3.09937 3.11712 3.11453 3.11255 3.11035 3.13436 3.15162 3.17967 3.15252 3.20905 2.37321 -1.90648 0.31755 2.32104 -2.56107 -0.55046 -0.55142 1.45920 -0.38233 1.68168 1.60931 -2.60986 0.53295 -1.42431 -1.53290 2.79302 0.07039 -1.92670 -2.00067 2.28542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000018 0.069378 0.019747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.395569e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.4167281622 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) -0.0096589680 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964976 0.000000 0.986068 1.550968 0.000000 4.183404 4.932936 3.647932 0.000000 4.323701 5.109017 4.177966 1.755368 0.000000 3.605036 4.338248 3.629566 2.252923 0.985825 0.000000 2.740581 3.156663 1.755184 3.184261 4.403818 4.211270 0.000000 3.182018 3.747433 2.271246 2.268303 3.671867 3.654545 0.986119 0.000000 4.599720 5.466972 4.514370 2.286856 0.965055 1.550687 4.803762 4.104573 0.000000 3.209687 3.665471 2.278028 3.671891 4.935457 4.823237 0.965057 1.550805 5.184568 0.000000 4.396535 5.080636 3.674478 0.986134 2.741287 3.169251 2.741143 1.755356 3.215144 3.150797 0.000000 4.943880 5.516089 4.216071 1.550071 3.145028 3.576213 3.206550 2.278855 3.784771 3.734094 0.965102 0.000000 2.739550 3.227166 3.179258 3.639766 2.745750 1.760642 4.378744 4.190486 3.163907 5.073829 4.364493 4.724987 0.000000 1.755093 2.279825 2.261066 3.634166 3.161090 2.245439 3.647086 3.639456 3.541540 4.309967 4.191966 4.631696 0.986189 0.000000 3.170067 3.434034 3.548415 3.952914 3.177761 2.261708 4.644821 4.465436 3.785681 5.451154 4.619490 4.793202 0.965129 1.549918 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0944,-.8716,-.3268;-2.8321,-1.0818,.2586;-1.9026,.083,-.171;1.6146,1.037,-.0078;2.2196,-.5815,-.3175;1.4883,-1.21,-.1123;-1.4833,1.7672,.0907;-.5006,1.8481,.1075;2.4076,-.7077,-1.2556;-1.7697,2.3044,-.6581;1.2517,1.9389,.1574;1.5511,2.1735,1.0444;.162,-2.2842,.3199;-.6682,-1.7875,.1287;.1667,-2.4096,1.2768; 2.0357451 2.0308469 1.0609200 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= 6.68D-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 -382.395434393233 -382.395434393 1 3.810722165098e+02 -1.311438529865e+03 3.445565146177e+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 1.53D+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= 8.92D-01 1.78D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.05D-03 1.52D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.81D-05 4.53D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.39D-08 1.94D-05. 20 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.55D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.16D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 248 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.102 0.067 54.822 0.131 -0.328 49.084 50.535 0.085 49.985 -0.016 -0.519 47.149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1775.700S Sat Apr 22 03:26:10 2023 -19.12278 -19.12276 -19.12272 -19.12270 -19.12264 -1.02319 -1.01395 -1.01391 -0.99852 -0.99848 -0.53348 -0.53111 -0.53027 -0.53014 -0.52923 -0.42922 -0.42442 -0.39524 -0.39115 -0.37342 -0.32547 -0.32475 -0.32309 -0.32191 -0.32001 0.01167 0.05128 0.05178 0.08403 0.08988 0.11264 0.12713 0.13180 0.13338 0.14746 0.15454 0.16519 0.17107 0.18875 0.19149 0.19725 0.21193 0.21800 0.23232 0.24427 0.25155 0.26011 0.27527 0.28976 0.29019 0.32621 0.33247 0.34983 0.35677 0.39991 0.48208 0.49720 0.50597 0.52259 0.53837 0.58368 0.58796 0.60312 0.63596 0.63789 0.89465 0.94323 0.94983 0.97105 0.97452 0.98666 1.01157 1.01952 1.02229 1.02774 1.07856 1.08302 1.08900 1.10022 1.11392 1.22470 1.23267 1.25972 1.28222 1.29376 1.30010 1.30413 1.31454 1.33397 1.36480 1.36906 1.38853 1.40539 1.42295 1.44478 1.55022 1.59476 1.60649 1.61891 1.63098 1.70269 1.74361 1.75023 1.78321 1.79301 2.01676 2.02589 2.02856 2.03228 2.04924 2.26854 2.29972 2.30128 2.34618 2.35137 2.55742 2.56565 2.57500 2.58753 2.60430 2.69601 2.69971 2.73639 2.76238 2.76932 3.07068 3.08641 3.09375 3.10509 3.10631 3.11776 3.12242 3.15772 3.16114 3.18261 3.28997 3.29167 3.31704 3.32040 3.34465 3.63793 3.68716 3.69723 3.72557 3.73289 3.88252 3.89291 3.89904 3.91030 3.91920 4.97972 4.98654 4.99287 4.99620 5.00474 5.37364 5.38715 5.39053 5.40534 5.40772 5.65093 5.65396 5.66022 5.66163 5.66643 49.85789 49.86420 49.90637 49.90820 49.92591 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 -0.756594 0.320454 0.431492 0.433080 -0.755146 0.436131 -0.748485 0.430208 0.318202 0.318686 -0.748992 0.316867 -0.755233 0.442389 0.316941 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.004648 -0.000813 0.000409 0.000955 0.004097 0.00000 -4.74171679e-01 2.66856404e-01 6.50356551e-01 5.51020370e+01 6.67335236e-02 5.48219398e+01 1.30562930e-01 -3.28068447e-01 4.90839700e+01 -3.0401 -0.0011 -0.0006 0.0002 14.7500 17.0585 28.7744 35.8131 65.3756 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 28.0912 34.7326 65.3705 67.1272 179.2773 215.2161 215.9066 226.8668 237.2610 243.2012 266.6362 266.8930 269.8864 272.3160 414.7529 446.3233 460.9323 480.9722 500.8254 668.7732 707.3055 808.2246 820.7626 891.0575 1602.6225 1614.2812 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0.150288e+01 0.176924 0.407383 9 0.146679e+01 0.166369 0.383079 10 0.144770e+01 0.160678 0.369974 11 0.138156e+01 0.140370 0.323213 12 0.138091e+01 0.140164 0.322741 13 0.137340e+01 0.137798 0.317293 14 0.136745e+01 0.135912 0.312950 15 0.115625e+01 0.063053 0.145184 16 0.113127e+01 0.053568 0.123344 17 0.112125e+01 0.049704 0.114448 18 0.110886e+01 0.044877 0.103333 19 0.109794e+01 0.040579 0.093437 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.414406e+06 5.617426 12.934602 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2052 0.6783 1.6530 2.1553 -32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279 -0.1755 -4.9292 5.1048 0.6969 -2.1326 -4.7279 -28.4348 16.6466 3.5466 -8.4147 -1.8035 -0.6201 12.0825 -2.7170 11.5706 21.7189 -544.4410 -619.5258 -41.2393 26.8931 -38.8467 -12.5380 -28.7933 -7.1619 -7.4474 -180.0551 -86.3923 -74.2615 -8.2348 27.8333 -3.4081 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954344 7.627E-10 2.884E-5 0.1204515 0.1333993 -382.2620351 -382.2610909 -382.3140293 2.8257789,0.8020475,-3.6278264,-2.6071762,1.7859145,-2.8604174 C01 [X(H10O5)] 0.7101371 -0.3332599 -0.3219595 -0.7646547 -0.1699991 -0.0495259 -0.1897059 -0.9816445 0.0626906 -0.0794082 0.0707886 -1.1876271 0.2938271 0.0229061 0.0068114 0.0424389 0.4253272 -0.0178688 0.0665074 -0.0228617 0.3666911 0.4084732 0.0801872 0.239198 0.075825 0.4719619 0.1677081 0.2068591 0.1700948 0.9663806 0.4816228 -0.0244638 -0.1850388 -0.0438746 0.3458745 0.1334244 -0.1829278 0.0936382 1.0216407 -1.0918482 -0.0851854 -0.0451803 -0.1045257 -0.6841817 0.0393512 -0.0628368 0.0513035 -1.1571369 0.9170667 0.1369183 0.3014874 0.107126 0.3819046 0.0032958 0.2747645 0.0219671 0.5501336 -0.9590836 -0.2529054 0.0677383 -0.2280534 -0.9330283 -0.1329343 0.0470449 -0.137867 -1.041876 0.8030581 0.3319072 -0.1015833 0.3621605 0.6527672 -0.0182534 -0.1191088 -0.0353223 0.3923978 0.388807 0.013772 -0.0234185 0.0609862 0.3136244 -0.0510394 0.0115115 -0.069864 0.3814375 0.3452149 0.046724 -0.0815342 -0.0011535 0.3691972 0.0373267 -0.043514 0.0584561 0.374154 -1.0896743 -0.1342634 0.0994168 -0.1429851 -0.7398413 -0.0792793 0.098887 -0.1033852 -1.1055422 0.4197371 -0.0037794 0.0228107 0.0146402 0.2813168 0.0059647 0.0215929 0.0653871 0.3825642 -0.9869854 -0.2650321 -0.0691254 -0.2369734 -0.8987895 0.0954766 -0.0759771 0.102073 -1.0585131 0.5249137 0.2221975 -0.195252 0.2507068 0.6396585 -0.2601456 -0.2071888 -0.2555945 0.6937767 0.3095254 0.0810162 0.0131958 0.0333879 0.355853 0.0142828 0.0437941 -0.0088137 0.421519 53.3846326|2.7325742|50.8047188|0.1484261|-0.1988689|54.8185954 0.000004547 0.000042678 0.000016761 -0.000011398 -0.000020753 0.000008836 0.000004749 -0.000069476 0.000017569 0.000041691 0.000020683 -0.000001346 -0.000040189 0.000001430 0.000021286 0.000028432 -0.000013986 -0.000035955 -0.000000266 0.000047046 -0.000003096 0.000025593 0.000039185 0.000065606 -0.000003933 -0.000002847 -0.000012139 -0.000023488 -0.000008160 -0.000033918 0.000015609 -0.000051539 -0.000052678 -0.000020986 0.000004813 0.000005448 0.000003111 0.000028410 0.000055172 -0.000015726 -0.000019979 -0.000036907 -0.000007747 0.000002496 -0.000014639 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; 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/ CONF15 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 25 203.4167281622 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) -0.0096589680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964976 0.000000 0.986068 1.550968 0.000000 4.183404 4.932936 3.647932 0.000000 4.323701 5.109017 4.177966 1.755368 0.000000 3.605036 4.338248 3.629566 2.252923 0.985825 0.000000 2.740581 3.156663 1.755184 3.184261 4.403818 4.211270 0.000000 3.182018 3.747433 2.271246 2.268303 3.671867 3.654545 0.986119 0.000000 4.599720 5.466972 4.514370 2.286856 0.965055 1.550687 4.803762 4.104573 0.000000 3.209687 3.665471 2.278028 3.671891 4.935457 4.823237 0.965057 1.550805 5.184568 0.000000 4.396535 5.080636 3.674478 0.986134 2.741287 3.169251 2.741143 1.755356 3.215144 3.150797 0.000000 4.943880 5.516089 4.216071 1.550071 3.145028 3.576213 3.206550 2.278855 3.784771 3.734094 0.965102 0.000000 2.739550 3.227166 3.179258 3.639766 2.745750 1.760642 4.378744 4.190486 3.163907 5.073829 4.364493 4.724987 0.000000 1.755093 2.279825 2.261066 3.634166 3.161090 2.245439 3.647086 3.639456 3.541540 4.309967 4.191966 4.631696 0.986189 0.000000 3.170067 3.434034 3.548415 3.952914 3.177761 2.261708 4.644821 4.465436 3.785681 5.451154 4.619490 4.793202 0.965129 1.549918 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0944,-.8716,-.3268;-2.8321,-1.0818,.2586;-1.9026,.083,-.171;1.6146,1.037,-.0078;2.2196,-.5815,-.3175;1.4883,-1.21,-.1123;-1.4833,1.7672,.0907;-.5006,1.8481,.1075;2.4076,-.7077,-1.2556;-1.7697,2.3044,-.6581;1.2517,1.9389,.1574;1.5511,2.1735,1.0444;.162,-2.2842,.3199;-.6682,-1.7875,.1287;.1667,-2.4096,1.2768; 2.0357451 2.0308469 1.0609200 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= 6.68D-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 -382.395434393234 -382.395434393 1 3.810722192111e+02 -1.311438530688e+03 3.445565127390e+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. PT57.200S Sat Apr 22 03:26:26 2023 -19.12278 -19.12276 -19.12272 -19.12270 -19.12264 -1.02319 -1.01395 -1.01391 -0.99852 -0.99848 -0.53348 -0.53111 -0.53027 -0.53014 -0.52923 -0.42922 -0.42442 -0.39524 -0.39115 -0.37342 -0.32547 -0.32475 -0.32309 -0.32191 -0.32001 0.01167 0.05128 0.05178 0.08403 0.08988 0.11264 0.12713 0.13180 0.13338 0.14746 0.15454 0.16519 0.17107 0.18875 0.19149 0.19725 0.21193 0.21800 0.23232 0.24427 0.25155 0.26011 0.27527 0.28976 0.29019 0.32621 0.33247 0.34983 0.35677 0.39991 0.48208 0.49720 0.50597 0.52259 0.53837 0.58368 0.58796 0.60312 0.63596 0.63789 0.89465 0.94323 0.94983 0.97105 0.97452 0.98666 1.01157 1.01951 1.02229 1.02774 1.07856 1.08302 1.08900 1.10022 1.11392 1.22470 1.23267 1.25972 1.28222 1.29376 1.30010 1.30413 1.31454 1.33397 1.36480 1.36906 1.38853 1.40539 1.42295 1.44478 1.55022 1.59476 1.60649 1.61891 1.63098 1.70269 1.74361 1.75023 1.78321 1.79301 2.01676 2.02589 2.02856 2.03228 2.04924 2.26854 2.29972 2.30128 2.34618 2.35137 2.55742 2.56565 2.57500 2.58753 2.60430 2.69601 2.69971 2.73639 2.76238 2.76932 3.07068 3.08641 3.09375 3.10509 3.10631 3.11776 3.12242 3.15772 3.16114 3.18261 3.28997 3.29167 3.31704 3.32040 3.34465 3.63793 3.68716 3.69723 3.72557 3.73289 3.88252 3.89291 3.89904 3.91030 3.91920 4.97972 4.98654 4.99287 4.99620 5.00474 5.37364 5.38715 5.39053 5.40534 5.40772 5.65093 5.65396 5.66022 5.66163 5.66643 49.85789 49.86420 49.90637 49.90820 49.92591 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 -0.756594 0.320454 0.431492 0.433080 -0.755146 0.436131 -0.748485 0.430208 0.318202 0.318686 -0.748992 0.316867 -0.755233 0.442389 0.316941 -0.00000 -1.2052 0.6783 1.6530 2.1553 -32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279 -0.1755 -4.9292 5.1048 0.6969 -2.1326 -4.7279 -28.4348 16.6466 3.5466 -8.4146 -1.8035 -0.6201 12.0825 -2.7170 11.5706 21.7189 -544.4410 -619.5258 -41.2393 26.8931 -38.8467 -12.5380 -28.7933 -7.1619 -7.4474 -180.0551 -86.3922 -74.2615 -8.2348 27.8333 -3.4081 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954344 RMSD=1.142e-09 Dipole=0.7101372,-0.3332598,-0.3219595 Quadrupole=2.825779,0.8020474,-3.6278264,-2.6071766,1.7859143,-2.8604171 PG=C01 [X(H10O5)] 0 1.6974255668 1.4491770219 0.5455510226 0 2.6509376949 1.350389051 0.656163605 0 1.5072753064 1.1313315845 -0.3683131394 0 -1.4858126525 -0.909270511 -0.7981723071 0 -1.9723710075 -0.8116546665 0.8855875676 0 -1.1753186967 -0.5522764492 1.4045101904 0 1.0965309056 0.5399283358 -1.969001616 0 0.2665938582 0.0110998226 -1.9059569604 0 -2.6078825134 -0.0983191173 1.0219998565 0 0.8843422248 1.2770220388 -2.5546668263 0 -1.1967780761 -0.9440930546 -1.7403540389 0 -1.0119467837 -1.8752854854 -1.9139613926 0 0.2941311176 -0.1387395546 2.2817588785 0 0.8375509416 0.4077883873 1.6664773681 0 0.8058187912 -0.9448682714 2.4224931223 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; 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/ CONF15 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 25 203.4167281622 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) -0.0096589680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964976 0.000000 0.986068 1.550968 0.000000 4.183404 4.932936 3.647932 0.000000 4.323701 5.109017 4.177966 1.755368 0.000000 3.605036 4.338248 3.629566 2.252923 0.985825 0.000000 2.740581 3.156663 1.755184 3.184261 4.403818 4.211270 0.000000 3.182018 3.747433 2.271246 2.268303 3.671867 3.654545 0.986119 0.000000 4.599720 5.466972 4.514370 2.286856 0.965055 1.550687 4.803762 4.104573 0.000000 3.209687 3.665471 2.278028 3.671891 4.935457 4.823237 0.965057 1.550805 5.184568 0.000000 4.396535 5.080636 3.674478 0.986134 2.741287 3.169251 2.741143 1.755356 3.215144 3.150797 0.000000 4.943880 5.516089 4.216071 1.550071 3.145028 3.576213 3.206550 2.278855 3.784771 3.734094 0.965102 0.000000 2.739550 3.227166 3.179258 3.639766 2.745750 1.760642 4.378744 4.190486 3.163907 5.073829 4.364493 4.724987 0.000000 1.755093 2.279825 2.261066 3.634166 3.161090 2.245439 3.647086 3.639456 3.541540 4.309967 4.191966 4.631696 0.986189 0.000000 3.170067 3.434034 3.548415 3.952914 3.177761 2.261708 4.644821 4.465436 3.785681 5.451154 4.619490 4.793202 0.965129 1.549918 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0944,-.8716,-.3268;-2.8321,-1.0818,.2586;-1.9026,.083,-.171;1.6146,1.037,-.0078;2.2196,-.5815,-.3175;1.4883,-1.21,-.1123;-1.4833,1.7672,.0907;-.5006,1.8481,.1075;2.4076,-.7077,-1.2556;-1.7697,2.3044,-.6581;1.2517,1.9389,.1574;1.5511,2.1735,1.0444;.162,-2.2842,.3199;-.6682,-1.7875,.1287;.1667,-2.4096,1.2768; 2.0357451 2.0308469 1.0609200 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= 6.68D-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 -382.395434393234 -382.395434393 1 3.810722192111e+02 -1.311438530688e+03 3.445565127390e+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 8.0284 154.43 0.0094 0.000 25 26 0.67825 -382.100397369 2 Singlet-A 8.0720 153.60 0.0305 0.000 21 28 -0.10840 24 26 0.67674 3 Singlet-A 8.1202 152.69 0.0749 0.000 23 26 0.66932 4 Singlet-A 8.1567 152.00 0.1545 0.000 22 26 0.67074 25 27 -0.10262 5 Singlet-A 8.1785 151.60 0.1678 0.000 21 26 0.66423 24 28 -0.11683 6 Singlet-A 9.1505 135.49 0.0213 0.000 21 27 -0.11968 22 26 0.10077 22 27 -0.16122 24 26 -0.10725 24 27 0.22908 25 27 0.56159 7 Singlet-A 9.2072 134.66 0.0131 0.000 20 26 -0.17915 21 26 0.10221 21 28 0.33330 22 27 0.11860 23 27 0.17220 23 28 -0.20895 24 28 0.39846 25 27 0.12126 25 28 0.10030 8 Singlet-A 9.2165 134.52 0.0091 0.000 21 28 0.12281 22 27 -0.17584 24 28 -0.21053 25 26 -0.11919 25 28 0.56912 9 Singlet-A 9.2219 134.45 0.0064 0.000 22 28 0.18444 22 29 0.12420 23 26 0.13091 23 27 0.39420 23 28 0.22798 24 27 0.35943 25 27 -0.18795 10 Singlet-A 9.2321 134.30 0.0202 0.000 20 26 -0.20941 21 26 -0.14966 21 27 0.13383 22 27 0.33234 22 28 -0.10137 23 28 0.40201 24 27 -0.14072 24 28 -0.11491 25 27 0.15442 25 29 -0.14730 11 Singlet-A 9.3391 132.76 0.0330 0.000 20 26 -0.10883 21 27 0.13114 22 28 -0.20345 23 27 -0.36554 24 27 0.43548 24 28 0.17448 25 28 0.18938 12 Singlet-A 9.3642 132.40 0.0356 0.000 20 26 0.18470 21 27 -0.14901 21 28 -0.15047 22 28 0.27553 23 27 -0.17569 23 28 0.29590 24 27 -0.13947 24 28 0.38066 25 28 0.19657 13 Singlet-A 9.3851 132.11 0.0161 0.000 20 26 0.14461 21 27 -0.27087 21 28 0.36652 22 27 0.19993 22 28 0.28264 23 27 -0.22431 24 27 0.18192 24 28 -0.19529 14 Singlet-A 9.4017 131.87 0.0062 0.000 21 27 -0.19494 21 28 -0.34928 22 27 0.42414 23 27 0.15263 23 28 -0.23821 25 28 0.19833 15 Singlet-A 9.4091 131.77 0.0059 0.000 21 27 0.47370 22 28 0.40017 23 28 -0.18942 25 27 0.20339 16 Singlet-A 9.5677 129.59 0.0029 0.000 20 26 0.57159 21 27 0.21621 21 28 0.12676 22 27 0.11783 22 28 -0.24161 17 Singlet-A 9.9338 124.81 0.0534 0.000 19 26 0.59457 20 27 -0.15450 20 28 0.11705 22 29 0.13782 24 29 -0.10733 25 29 0.18665 18 Singlet-A 9.9870 124.15 0.0022 0.000 19 26 -0.25817 21 28 0.10175 22 27 0.13771 22 29 0.19214 23 29 -0.18387 24 29 -0.23596 25 29 0.46790 19 Singlet-A 10.0262 123.66 0.0767 0.000 18 26 0.42133 20 27 0.12869 20 28 0.12214 21 29 0.27229 23 29 0.29752 25 28 0.10627 25 29 0.16131 25 30 0.16746 20 Singlet-A 10.0615 123.23 0.0093 0.000 18 26 0.15079 21 29 -0.19500 21 30 -0.10410 22 29 0.47413 22 30 -0.10741 23 27 -0.11744 23 30 -0.12254 24 29 0.33307 PT1740S Sat Apr 22 03:33:42 2023 -19.12278 -19.12276 -19.12272 -19.12270 -19.12264 -1.02319 -1.01395 -1.01391 -0.99852 -0.99848 -0.53348 -0.53111 -0.53027 -0.53014 -0.52923 -0.42922 -0.42442 -0.39524 -0.39115 -0.37342 -0.32547 -0.32475 -0.32309 -0.32191 -0.32001 0.01167 0.05128 0.05178 0.08403 0.08988 0.11264 0.12713 0.13180 0.13338 0.14746 0.15454 0.16519 0.17107 0.18875 0.19149 0.19725 0.21193 0.21800 0.23232 0.24427 0.25155 0.26011 0.27527 0.28976 0.29019 0.32621 0.33247 0.34983 0.35677 0.39991 0.48208 0.49720 0.50597 0.52259 0.53837 0.58368 0.58796 0.60312 0.63596 0.63789 0.89465 0.94323 0.94983 0.97105 0.97452 0.98666 1.01157 1.01951 1.02229 1.02774 1.07856 1.08302 1.08900 1.10022 1.11392 1.22470 1.23267 1.25972 1.28222 1.29376 1.30010 1.30413 1.31454 1.33397 1.36480 1.36906 1.38853 1.40539 1.42295 1.44478 1.55022 1.59476 1.60649 1.61891 1.63098 1.70269 1.74361 1.75023 1.78321 1.79301 2.01676 2.02589 2.02856 2.03228 2.04924 2.26854 2.29972 2.30128 2.34618 2.35137 2.55742 2.56565 2.57500 2.58753 2.60430 2.69601 2.69971 2.73639 2.76238 2.76932 3.07068 3.08641 3.09375 3.10509 3.10631 3.11776 3.12242 3.15772 3.16114 3.18261 3.28997 3.29167 3.31704 3.32040 3.34465 3.63793 3.68716 3.69723 3.72557 3.73289 3.88252 3.89291 3.89904 3.91030 3.91920 4.97972 4.98654 4.99287 4.99620 5.00474 5.37364 5.38715 5.39053 5.40534 5.40772 5.65093 5.65396 5.66022 5.66163 5.66643 49.85789 49.86420 49.90637 49.90820 49.92591 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 -0.756594 0.320454 0.431492 0.433080 -0.755146 0.436131 -0.748485 0.430208 0.318202 0.318686 -0.748992 0.316867 -0.755233 0.442389 0.316941 0.00000 -1.2052 0.6783 1.6530 2.1553 -32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279 -0.1755 -4.9292 5.1048 0.6969 -2.1326 -4.7279 -28.4348 16.6466 3.5466 -8.4146 -1.8035 -0.6201 12.0825 -2.7170 11.5706 21.7189 -544.4410 -619.5258 -41.2393 26.8931 -38.8467 -12.5380 -28.7933 -7.1619 -7.4474 -180.0551 -86.3922 -74.2615 -8.2348 27.8333 -3.4081 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954344 RMSD=1.142e-09 PG=C01[X(H10O5)] 0 1.6974255668 1.4491770219 0.5455510226 0 2.6509376949 1.350389051 0.656163605 0 1.5072753064 1.1313315845 -0.3683131394 0 -1.4858126525 -0.909270511 -0.7981723071 0 -1.9723710075 -0.8116546665 0.8855875676 0 -1.1753186967 -0.5522764492 1.4045101904 0 1.0965309056 0.5399283358 -1.969001616 0 0.2665938582 0.0110998226 -1.9059569604 0 -2.6078825134 -0.0983191173 1.0219998565 0 0.8843422248 1.2770220388 -2.5546668263 0 -1.1967780761 -0.9440930546 -1.7403540389 0 -1.0119467837 -1.8752854854 -1.9139613926 0 0.2941311176 -0.1387395546 2.2817588785 0 0.8375509416 0.4077883873 1.6664773681 0 0.8058187912 -0.9448682714 2.4224931223 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:1.6974,1.4492,.5456;2.6509,1.3504,.6562;1.5073,1.1313,-.3683;-1.4858,-.9093,-.7982;-1.9724,-.8117,.8856;-1.1753,-.5523,1.4045;1.0965,.5399,-1.969;.2666,.0111,-1.906;-2.6079,-.0983,1.022;.8843,1.277,-2.5547;-1.1968,-.9441,-1.7404;-1.0119,-1.8753,-1.914;.2941,-.1387,2.2818;.8376,.4078,1.6665;.8058,-.9449,2.4225; 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/ CONF15 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 25 203.4167281622 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) -0.0096589680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964976 0.000000 0.986068 1.550968 0.000000 4.183404 4.932936 3.647932 0.000000 4.323701 5.109017 4.177966 1.755368 0.000000 3.605036 4.338248 3.629566 2.252923 0.985825 0.000000 2.740581 3.156663 1.755184 3.184261 4.403818 4.211270 0.000000 3.182018 3.747433 2.271246 2.268303 3.671867 3.654545 0.986119 0.000000 4.599720 5.466972 4.514370 2.286856 0.965055 1.550687 4.803762 4.104573 0.000000 3.209687 3.665471 2.278028 3.671891 4.935457 4.823237 0.965057 1.550805 5.184568 0.000000 4.396535 5.080636 3.674478 0.986134 2.741287 3.169251 2.741143 1.755356 3.215144 3.150797 0.000000 4.943880 5.516089 4.216071 1.550071 3.145028 3.576213 3.206550 2.278855 3.784771 3.734094 0.965102 0.000000 2.739550 3.227166 3.179258 3.639766 2.745750 1.760642 4.378744 4.190486 3.163907 5.073829 4.364493 4.724987 0.000000 1.755093 2.279825 2.261066 3.634166 3.161090 2.245439 3.647086 3.639456 3.541540 4.309967 4.191966 4.631696 0.986189 0.000000 3.170067 3.434034 3.548415 3.952914 3.177761 2.261708 4.644821 4.465436 3.785681 5.451154 4.619490 4.793202 0.965129 1.549918 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0944,-.8716,-.3268;-2.8321,-1.0818,.2586;-1.9026,.083,-.171;1.6146,1.037,-.0078;2.2196,-.5815,-.3175;1.4883,-1.21,-.1123;-1.4833,1.7672,.0907;-.5006,1.8481,.1075;2.4076,-.7077,-1.2556;-1.7697,2.3044,-.6581;1.2517,1.9389,.1574;1.5511,2.1735,1.0444;.162,-2.2842,.3199;-.6682,-1.7875,.1287;.1667,-2.4096,1.2768; 2.0357451 2.0308469 1.0609200 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= 4.66D-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 -382.399388813365 -382.408911790629 -0.009522977264 -382.408955095416 -0.000043304787 -382.408963767481 -0.000008672065 -382.408968773157 -0.000005005676 -382.408968808131 -0.000000034974 -382.408968808209 -0.000000000079 -382.408968808258 -0.000000000049 -382.408968808 8 3.810419182845e+02 -1.311510733057e+03 3.446454816203e+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. PT395.300S Sat Apr 22 03:35:39 2023 -19.12254 -19.12253 -19.12250 -19.12249 -19.12243 -1.02223 -1.01296 -1.01291 -0.99746 -0.99741 -0.53238 -0.53001 -0.52917 -0.52908 -0.52814 -0.42932 -0.42453 -0.39548 -0.39137 -0.37381 -0.32574 -0.32502 -0.32344 -0.32210 -0.32034 0.01043 0.04973 0.05043 0.08154 0.08814 0.11175 0.12644 0.13064 0.13220 0.14645 0.15334 0.16366 0.16995 0.18641 0.18877 0.19522 0.20986 0.21578 0.22900 0.24148 0.24936 0.25698 0.27030 0.28729 0.28817 0.31802 0.32412 0.34024 0.34726 0.38324 0.46170 0.48153 0.48818 0.49987 0.51784 0.53135 0.55224 0.56167 0.57460 0.58082 0.59782 0.60937 0.61665 0.65431 0.66553 0.69546 0.70319 0.72002 0.74317 0.78200 0.79112 0.79857 0.80590 0.82640 0.83892 0.84209 0.85471 0.86431 0.87604 0.88814 0.92330 0.92959 0.93808 0.94862 0.95562 1.00195 1.02145 1.02819 1.03082 1.03467 1.05658 1.06713 1.08318 1.09046 1.10659 1.12477 1.13736 1.13862 1.15622 1.15880 1.18587 1.20432 1.21767 1.23814 1.25641 1.26993 1.28869 1.31180 1.32860 1.33252 1.36213 1.38402 1.48178 1.51402 1.52130 1.53527 1.55051 1.56552 1.58186 1.58654 1.59468 1.61093 1.62842 1.65491 1.76187 1.80831 1.83567 1.84655 1.89460 1.91947 2.19419 2.20053 2.23296 2.23490 2.23796 2.65432 2.69337 2.69973 2.74029 2.75304 2.76499 2.80007 2.81808 2.82655 2.86742 3.03829 3.10266 3.12048 3.13628 3.14938 3.16380 3.18040 3.19723 3.25312 3.28046 3.28313 3.30673 3.31735 3.37696 3.38405 3.40190 3.42474 3.44116 3.45457 3.46403 3.49188 3.50561 3.56263 3.56814 3.60855 3.77336 3.78788 3.79107 3.80217 3.81446 3.99762 4.01189 4.01973 4.02251 4.03646 4.14627 4.15640 4.21104 4.22841 4.26232 4.28734 4.28947 4.29794 4.32075 4.32967 4.61889 4.62383 4.63608 4.64925 4.66510 4.81674 4.82662 4.84408 4.85696 4.86571 5.04615 5.05089 5.08496 5.08978 5.10025 5.12754 5.12971 5.13491 5.14397 5.16951 5.26627 5.27774 5.27828 5.28164 5.28875 5.35122 5.35952 5.37269 5.41296 5.42072 5.42860 5.44899 5.45305 5.46202 5.46613 5.57609 5.57826 5.58067 5.58217 5.58653 5.64057 5.66850 5.67528 5.69089 5.70213 5.77284 5.78954 5.79010 5.89989 5.91027 6.90396 6.91102 6.97630 6.98118 6.98970 6.99182 7.00671 7.04412 7.04627 7.09972 14.38419 14.38670 14.38700 14.38888 14.38942 14.39560 14.40072 14.40178 14.40674 14.41151 14.42846 14.43555 14.43819 14.45078 14.45329 14.65699 14.65752 14.66179 14.66780 14.67051 15.05907 15.06050 15.06285 15.06421 15.06779 49.99636 50.00340 50.00575 50.00706 50.01292 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 -0.798692 0.298566 0.498432 0.500224 -0.798985 0.501670 -0.798059 0.498901 0.297157 0.299125 -0.797151 0.297474 -0.799531 0.504897 0.295972 -0.00000 -1.1409 0.6452 1.5655 2.0418 -32.2560 -36.8149 -27.2220 0.6599 -2.0385 -4.5125 -0.1584 -4.7173 4.8756 0.6599 -2.0385 -4.5125 -27.4536 16.0278 3.4252 -8.0935 -1.7491 -0.5524 11.7778 -2.6317 11.0093 20.9142 -541.0880 -613.6137 -40.7666 26.0935 -38.0984 -12.2909 -27.9087 -6.9284 -7.1297 -179.0346 -85.7200 -73.8564 -7.7962 27.5200 -3.3169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4089688 RMSD=9.916e-09 Dipole=0.6722402,-0.3158097,-0.3059859 Quadrupole=2.7037704,0.7666973,-3.4704676,-2.4882471,1.699317,-2.7331186 PG=C01 [X(H10O5)] 0 1.6974255668 1.4491770219 0.5455510226 0 2.6509376949 1.350389051 0.656163605 0 1.5072753064 1.1313315845 -0.3683131394 0 -1.4858126525 -0.909270511 -0.7981723071 0 -1.9723710075 -0.8116546665 0.8855875676 0 -1.1753186967 -0.5522764492 1.4045101904 0 1.0965309056 0.5399283358 -1.969001616 0 0.2665938582 0.0110998226 -1.9059569604 0 -2.6078825134 -0.0983191173 1.0219998565 0 0.8843422248 1.2770220388 -2.5546668263 0 -1.1967780761 -0.9440930546 -1.7403540389 0 -1.0119467837 -1.8752854854 -1.9139613926 0 0.2941311176 -0.1387395546 2.2817588785 0 0.8375509416 0.4077883873 1.6664773681 0 0.8058187912 -0.9448682714 2.4224931223