Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 5H2O-solo/ CONF18 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:.5517,.0054,2.1255;.8658,.658,1.4551;1.336,-.2143,2.6374;-2.3359,-.443,-.5132;.0059,-2.117,.5605;.2218,-1.3659,1.1632;-.185,1.2537,-1.8896;-.7901,2.0012,-1.9143;-.533,-2.71,1.0928;-.7451,.4871,-1.6223;-1.6917,-.8446,-1.1052;-1.0894,-1.3449,-.5049;1.4168,1.7187,.2291;.8363,1.5525,-.5517;2.2697,1.3501,-.0207; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071314/Gau-16569.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071314/" 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/ CONF18 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 5 5 5 7 7 7 10 11 13 13 2 3 6 13 11 6 9 12 8 10 14 11 12 14 15 0.9869 0.962 1.7074 1.7123 0.9627 0.9869 0.962 1.712 0.962 0.9863 1.7095 1.7137 0.9866 0.987 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 6 6 9 8 8 10 4 4 10 2 2 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 10 14 14 10 12 12 14 15 15 104.6541 102.1068 105.9048 104.7003 100.1791 105.3057 104.692 105.0775 105.2498 103.3543 104.2356 103.9129 105.8323 103.5212 104.5618 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 1 7 5 7 1 1 7 5 7 2 6 10 12 14 2 6 10 12 14 13 5 11 11 13 13 5 11 11 13 4 4 1 13 5 4 4 1 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4283 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 176.6109 178.0271 176.3313 179.4104 182.7931 178.0024 180.0541 180.557 180.5513 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 9 12 9 12 14 15 14 15 4 10 4 10 4 12 4 12 2 15 2 15 -164.5168 -56.0347 86.2373 -165.2807 148.4304 39.2223 38.8148 -70.3933 -52.5211 54.6035 55.754 162.8786 -32.985 -141.3391 77.1889 -31.1652 104.2089 -146.9058 -5.9046 102.9807 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 260 175 208.7388089549 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= 5.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 39 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00004 0.00107 0.00148 0.00424 0.00560 0.01014 0.01222 0.01622 0.02132 0.02292 0.02405 0.02791 0.03698 0.03887 0.04058 0.05062 0.05755 0.06178 0.06855 0.07426 0.07991 0.09196 0.09565 0.10270 0.11289 0.12955 0.14586 0.16142 0.45928 0.48278 0.49805 0.50988 0.52293 0.54704 0.54840 0.55398 0.57164 0.59701 -8.99933776e-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 1.86377 1.82389 3.32030 3.32115 1.82397 1.86341 1.82376 3.32383 1.82388 1.86344 3.31819 3.32827 1.86347 1.86348 1.82370 1.83653 1.88444 1.91728 1.83582 1.88734 1.92276 1.83643 1.91332 1.90409 1.89857 1.83364 1.88202 1.88802 1.91762 1.83572 3.09966 3.10684 3.12485 3.10873 3.12919 3.10550 3.10537 3.19135 3.08657 3.17293 -2.56706 -0.51392 1.72718 -2.50286 2.34921 0.35088 0.29082 -1.70751 -1.60991 0.42053 0.39657 2.42701 -0.26830 -2.25228 1.79533 -0.18865 1.99812 -2.23103 0.00272 2.05675 -0.00002 -0.00009 -0.00009 0.00005 -0.00005 -0.00004 -0.00007 -0.00011 -0.00006 -0.00009 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00006 -0.00002 0.00007 -0.00005 -0.00005 -0.00003 -0.00000 0.00003 -0.00001 0.00004 -0.00000 0.00004 -0.00008 0.00007 -0.00010 0.00003 -0.00006 0.00010 -0.00004 -0.00002 -0.00005 0.00001 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00004 0.00007 0.00005 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00001 0.00001 0.00006 -0.00004 0.00001 -0.00000 0.00000 0.00010 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00009 -0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00011 -0.00008 0.00005 -0.00002 0.00004 0.00004 0.00004 -0.00005 0.00002 0.00014 0.00010 -0.00003 0.00010 -0.00003 -0.00019 -0.00016 -0.00016 -0.00013 0.00029 0.00024 0.00020 0.00015 -0.00028 -0.00024 -0.00034 -0.00030 0.00014 0.00015 0.00022 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00004 0.00001 -0.00000 0.00000 0.00010 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00009 -0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00011 -0.00008 0.00005 -0.00002 0.00004 0.00004 0.00004 -0.00005 0.00002 0.00014 0.00010 -0.00003 0.00010 -0.00003 -0.00019 -0.00016 -0.00016 -0.00013 0.00029 0.00024 0.00020 0.00015 -0.00028 -0.00024 -0.00034 -0.00030 0.00014 0.00015 0.00022 0.00023 1.86378 1.82390 3.32036 3.32112 1.82398 1.86341 1.82376 3.32393 1.82388 1.86345 3.31823 3.32821 1.86347 1.86348 1.82370 1.83654 1.88441 1.91727 1.83579 1.88730 1.92270 1.83642 1.91331 1.90401 1.89854 1.83361 1.88204 1.88799 1.91761 1.83570 3.09977 3.10676 3.12490 3.10871 3.12923 3.10554 3.10542 3.19130 3.08659 3.17307 -2.56696 -0.51396 1.72729 -2.50289 2.34902 0.35072 0.29066 -1.70764 -1.60962 0.42077 0.39677 2.42716 -0.26858 -2.25252 1.79499 -0.18895 1.99826 -2.23088 0.00294 2.05698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000049 0.000575 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.663738e-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 5 5 5 7 7 7 10 11 13 13 2 3 6 13 11 6 9 12 8 10 14 11 12 14 15 0.9863 0.9652 1.757 1.7575 0.9652 0.9861 0.9651 1.7589 0.9652 0.9861 1.7559 1.7612 0.9861 0.9861 0.9651 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 4 4 10 2 2 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 10 14 14 10 12 12 14 15 15 105.2256 107.9703 109.8519 105.1846 108.1364 110.1661 105.2195 109.6249 109.0964 108.7799 105.0598 107.8321 108.1756 109.8716 105.1788 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 5 7 1 1 7 5 2 6 10 12 14 2 6 10 12 13 5 11 11 13 13 5 11 11 4 4 1 13 5 4 4 1 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.5972 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 178.0091 179.0408 178.1171 179.2895 177.932 177.9248 182.851 176.8477 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 8 8 14 14 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 9 12 9 12 14 15 14 15 4 10 4 10 4 12 4 12 2 15 2 -147.0819 -29.4455 98.9602 -143.4034 134.5998 20.1039 16.6628 -97.8331 -92.2411 24.0945 22.7218 139.0574 -15.3725 -129.0462 102.8647 -10.809 114.4841 -127.8285 0.1558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0103765056 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:.5517,.0054,2.1255;.8658,.658,1.4551;1.336,-.2143,2.6374;-2.3359,-.443,-.5132;.0059,-2.1171,.5605;.2218,-1.3659,1.1632;-.185,1.2537,-1.8896;-.7901,2.0012,-1.9143;-.533,-2.71,1.0928;-.7451,.4871,-1.6223;-1.6917,-.8446,-1.1052;-1.0894,-1.3449,-.5049;1.4168,1.7187,.2291;.8363,1.5525,-.5517;2.2697,1.3501,-.0207; 0.000000 0.986910 0.000000 0.961962 1.542631 0.000000 3.937313 3.916301 4.843726 0.000000 2.692932 3.039841 3.114988 3.072364 0.000000 1.707449 2.143879 2.177378 3.194385 0.986933 0.000000 4.268743 3.556131 4.996183 3.065866 4.171502 4.043207 0.000000 4.701484 3.987377 5.490581 3.213473 4.870116 4.672514 0.962000 0.000000 3.101044 3.664889 3.479606 3.311979 0.961965 1.543132 4.972619 5.595007 0.000000 3.994996 3.477742 4.792484 2.150742 3.480002 3.482494 0.986325 1.542588 4.199825 0.000000 4.024045 3.918386 4.855022 0.962669 2.697317 3.013121 2.699682 3.092875 3.107022 1.713728 0.000000 3.381647 3.417004 4.127318 1.538597 1.712008 2.121841 3.080260 3.643085 2.173892 2.173334 0.986621 0.000000 2.698241 1.712304 3.089189 4.393927 4.100458 3.437413 2.696394 3.089348 4.915449 3.101312 4.244229 4.025585 0.000000 3.105142 2.197312 3.679828 3.747868 3.923274 3.440292 1.709505 2.168739 4.769525 2.186834 3.527513 3.479279 0.986951 0.000000 3.060417 2.151299 3.222519 4.966813 4.181387 3.601745 3.086637 3.656737 5.057662 3.521197 4.656759 4.333697 0.962144 1.541846 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:1.6152,1.3265,.6217;.7077,1.6138,.3609;2.203,1.9484,.1822;-.2791,-2.0574,1.3023;1.8111,-1.0151,-.6937;1.7799,-.1489,-.2216;-2.2616,-.262,-.1964;-2.8217,-.2279,.585;2.5587,-1.4786,-.3043;-1.5983,-.9646,.0018;-.4046,-2.1434,.3517;.4208,-1.7678,-.037;-.8658,2.0447,-.1591;-1.3828,1.2042,-.1778;-.7419,2.2732,-1.0854; 2.1946798 2.1101049 1.1778978 -19.12190 -19.12170 -19.12159 -19.12158 -19.12135 -1.02708 -1.01614 -1.01595 -0.99803 -0.99789 -0.53531 -0.53149 -0.52961 -0.52873 -0.52763 -0.42807 -0.42259 -0.40072 -0.39505 -0.38057 -0.32616 -0.32436 -0.32102 -0.32000 -0.31763 0.01198 0.05306 0.05376 0.08356 0.09315 0.11069 0.12911 0.13217 0.13540 0.14912 0.15969 0.17119 0.18064 0.18210 0.18340 0.19021 0.20359 0.23282 0.24068 0.24734 0.26136 0.26559 0.27612 0.29951 0.30154 0.32641 0.34016 0.35994 0.40120 0.43715 0.47931 0.50392 0.51279 0.52774 0.54642 0.56703 0.59060 0.62276 0.63673 0.64969 0.91147 0.93280 0.95131 0.96051 0.98265 0.99120 1.01036 1.01402 1.03204 1.03932 1.08004 1.08685 1.09351 1.10674 1.11886 1.19677 1.21004 1.25003 1.28502 1.30215 1.30710 1.32909 1.34418 1.36138 1.37475 1.39639 1.42756 1.43986 1.46309 1.47998 1.58680 1.59577 1.62160 1.62856 1.64769 1.68375 1.68641 1.75369 1.79096 1.82202 2.01433 2.02176 2.03443 2.03731 2.05482 2.29259 2.32805 2.33351 2.38309 2.40666 2.60056 2.60531 2.62478 2.64897 2.66882 2.72323 2.74538 2.78769 2.80200 2.80976 3.06111 3.07551 3.08988 3.10084 3.10730 3.12716 3.13188 3.14979 3.16893 3.17942 3.29950 3.30141 3.32346 3.33818 3.34983 3.65923 3.68492 3.70167 3.73567 3.73728 3.89840 3.90748 3.91669 3.92041 3.93217 4.98204 4.98987 5.00292 5.02290 5.02482 5.39997 5.40453 5.40657 5.40914 5.41458 5.66205 5.67149 5.67510 5.68033 5.68548 49.86718 49.88212 49.91578 49.92118 49.95157 1-A. 2.2869 1.0674 1.6410 3.0103 -27.4584 -37.1701 -33.8138 0.1538 -4.5454 -11.3634 5.3557 -4.3560 -0.9997 0.1538 -4.5454 -11.3634 21.2966 17.0081 4.0564 25.6718 -1.9387 15.2160 -11.4410 -1.3985 -6.2924 -1.0114 -428.6420 -569.5052 -76.6312 -7.0374 -45.7254 12.9800 -42.4781 -2.4970 -28.3607 -145.0596 -115.0107 -81.4803 -18.6789 1.5851 -2.7543 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; 0.000000 0.986263 0.000000 0.965163 1.550560 0.000000 4.740509 4.641567 5.567867 0.000000 2.742422 3.174383 3.207683 3.168538 0.000000 1.757030 2.264762 2.273865 3.593091 0.986073 0.000000 4.403280 3.675427 5.079951 3.205402 4.379406 4.214900 0.000000 4.947903 4.217433 5.699936 3.367245 5.028813 4.851308 0.965154 0.000000 3.155947 3.760224 3.629507 3.403644 0.965094 1.549928 5.119796 5.668551 0.000000 4.206769 3.663766 4.939124 2.264542 3.655077 3.659715 0.986088 1.550350 4.344174 0.000000 4.389381 4.229069 5.129456 0.965205 2.743715 3.187025 2.746468 3.167885 3.224344 1.761244 0.000000 3.656590 3.667141 4.350350 1.548751 1.758896 2.268440 3.181829 3.725201 2.279368 2.266734 0.986106 0.000000 2.742776 1.757479 3.166059 4.901837 4.388407 3.669326 2.741663 3.192511 5.110349 3.197761 4.442521 4.243237 0.000000 3.181037 2.267673 3.742607 4.176697 4.190891 3.652876 1.755909 2.270048 4.951833 2.277832 3.698105 3.674317 0.986111 0.000000 3.217041 2.274447 3.389420 5.556041 4.823386 4.130640 3.153226 3.718387 5.624631 3.692156 4.974054 4.767391 0.965061 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4269,1.7768,.3346;.4567,1.8583,.1775;1.8356,2.4086,-.2699;-.0301,-2.6899,.9653;2.1373,-.784,-.3423;1.9101,.1428,-.0939;-2.2335,-.6287,-.1166;-2.7918,-.7887,.6543;2.8569,-1.0353,.2497;-1.4736,-1.2495,-.0193;-.0888,-2.334,.07;.7271,-1.7921,-.0443;-1.2867,1.9428,-.0281;-1.6354,1.0218,-.0791;-1.4975,2.3405,-.8818; 2.0280412 2.0195196 1.0375266 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= 6.74D-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 8.99732686e-01 4.19932695e-01 6.45630117e-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 -0.002376878 -0.000055268 0.000758896 0.000501311 0.001361176 -0.001067217 0.002395410 -0.000767244 0.002707581 -0.002885592 0.001038337 0.001071795 0.001258378 -0.000838798 -0.002241830 0.000375361 0.000973779 0.001259062 0.002407128 0.000108523 -0.001281776 -0.001920019 0.002937314 -0.000961438 -0.001454135 -0.002944539 0.001536113 -0.001035741 -0.001410095 0.000134400 -0.000650673 -0.000598883 -0.002171919 0.001286706 -0.001061023 0.000463575 -0.000559042 0.001690794 0.001849398 -0.000795842 0.000103119 -0.001420819 0.003453630 -0.000537192 -0.000635820 0.003453630 0.001570220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395172801668 -382.395175165772 -0.000002364104 -382.395175173196 -0.000000007424 -382.395175192283 -0.000000019088 -382.395175192799 -0.000000000516 -382.395175192831 -0.000000000032 -382.395175192838 -0.000000000007 -382.395175193 7 3.810703483411e+02 -1.310156051701e+03 3.439576605678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10357.300S Sat Apr 22 22:00:35 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 -0.765103 0.445282 0.322183 0.308992 -0.764298 0.437204 -0.773499 0.317765 0.321051 0.453616 -0.744771 0.440553 -0.743111 0.435596 0.308541 -0.00000 -19.12278 -19.12275 -19.12265 -19.12259 -19.12259 -1.02304 -1.01387 -1.01385 -0.99856 -0.99841 -0.53473 -0.53167 -0.52967 -0.52901 -0.52836 -0.42610 -0.42311 -0.39737 -0.39168 -0.37651 -0.32755 -0.32424 -0.32274 -0.32004 -0.31853 0.01188 0.05019 0.05078 0.08972 0.09127 0.10606 0.12445 0.13318 0.14077 0.14323 0.15322 0.16341 0.17413 0.18360 0.19402 0.19644 0.21275 0.22395 0.23486 0.23851 0.25419 0.26211 0.27223 0.28929 0.29188 0.30136 0.31591 0.35091 0.39692 0.41763 0.48287 0.49309 0.50588 0.52450 0.53759 0.58538 0.58751 0.58862 0.63379 0.64283 0.89432 0.94919 0.95475 0.96703 0.97761 0.98190 1.01389 1.01723 1.02377 1.02709 1.07656 1.08441 1.09300 1.10113 1.10888 1.20810 1.23753 1.25650 1.27484 1.28820 1.30634 1.31082 1.32835 1.33704 1.35620 1.37996 1.39207 1.41078 1.41939 1.45175 1.58339 1.58517 1.61224 1.62494 1.62948 1.67301 1.68707 1.74655 1.79444 1.80796 2.01746 2.02169 2.03205 2.03517 2.04564 2.26174 2.30073 2.30306 2.34763 2.35590 2.55817 2.56648 2.57784 2.58387 2.59669 2.69616 2.70228 2.73678 2.76327 2.76822 3.06783 3.08060 3.09457 3.10513 3.11528 3.12605 3.13077 3.14358 3.15938 3.17295 3.29536 3.29772 3.31350 3.32842 3.33090 3.67069 3.67235 3.69732 3.71975 3.72336 3.88458 3.89145 3.90600 3.90870 3.91455 4.97392 4.98202 4.98909 5.00199 5.00711 5.37301 5.38758 5.38987 5.40956 5.41192 5.65007 5.65464 5.65788 5.66931 5.67127 49.86196 49.86959 49.90511 49.90554 49.92451 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 -0.756047 0.440644 0.318736 0.317595 -0.756512 0.432380 -0.762592 0.318732 0.319004 0.445966 -0.757641 0.441303 -0.754649 0.435621 0.317459 0.00000 3.79920508e-01 2.31398355e-01 7.02853278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9657 0.5882 1.7865 2.1142 -28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874 2.9286 -0.7346 -2.1940 0.6800 -0.8942 -16.7874 13.9996 16.4714 2.1812 10.7289 -3.4303 17.3276 -7.1157 -2.8013 -1.5467 1.0236 -486.4901 -564.1348 -45.5160 -1.4180 -12.6490 17.6067 -99.5722 0.2919 -21.2123 -168.8325 -106.7985 -89.5938 -49.0547 2.1109 -4.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3951752 1.536E-9 7.008E-5 11.1924808,-4.4064936,-6.7859871,0.3018997,2.1571268,-7.7594451 C01 [X(H10O5)] -0.3813763 0.1409605 0.7256513 0.000044606 -0.000056804 -0.000114557 0.000121945 -0.000036946 0.000097982 -0.000106638 -0.000017273 -0.000005305 0.000037729 0.000024473 -0.000080685 -0.000002746 0.000050111 0.000044213 -0.000059693 0.000071401 0.000030395 -0.000003652 -0.000072977 0.000032591 0.000052166 -0.000042479 0.000037355 0.000009939 -0.000042359 -0.000117752 -0.000000491 0.000084998 -0.000075803 -0.000047887 -0.000072699 0.000101728 0.000041619 0.000068932 0.000124991 -0.000096891 -0.000011943 -0.000173077 -0.000046896 0.000054610 -0.000017171 0.000056891 -0.000001045 0.000115094 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 5H2O-solo/ CONF18 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; Optimization 5H2O-solo/ CONF18 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/CONF18/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 5 5 5 7 7 7 10 11 13 13 2 3 6 13 11 6 9 12 8 10 14 11 12 14 15 0.9863 0.9652 1.757 1.7575 0.9652 0.9861 0.9651 1.7589 0.9652 0.9861 1.7559 1.7612 0.9861 0.9861 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 6 6 9 8 8 10 4 4 10 2 2 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 10 14 14 10 12 12 14 15 15 105.2256 107.9703 109.8519 105.1846 108.1364 110.1661 105.2195 109.6249 109.0964 108.7799 105.0598 107.8321 108.1756 109.8716 105.1788 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 1 7 5 7 1 1 7 5 7 2 6 10 12 14 2 6 10 12 14 13 5 11 11 13 13 5 11 11 13 4 4 1 13 5 4 4 1 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5972 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 178.0091 179.0408 178.1171 179.2895 177.932 177.9248 182.851 176.8477 181.7955 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 9 12 9 12 14 15 14 15 4 10 4 10 4 12 4 12 2 15 2 15 -147.0819 -29.4455 98.9602 -143.4034 134.5998 20.1039 16.6628 -97.8331 -92.2411 24.0945 22.7218 139.0574 -15.3725 -129.0462 102.8647 -10.809 114.4841 -127.8285 0.1558 117.8432 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. -0.00024 -0.00005 0.00117 0.00184 0.00279 0.00343 0.00384 0.00674 0.00798 0.00920 0.01142 0.01227 0.01293 0.01446 0.01450 0.01577 0.01720 0.01806 0.01851 0.01905 0.01915 0.01964 0.02082 0.02121 0.05974 0.06553 0.06724 0.07173 0.07209 0.43693 0.43816 0.45055 0.45644 0.45816 0.52616 0.52640 0.52673 0.52677 0.52739 Angle between quadratic step and forces= 76.92 degrees. 1 2 3 0.02641674 0.00047723 0.00000008 0.00035603 0.00006906 0.00006906 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 1.86377 1.82389 3.32030 3.32115 1.82397 1.86341 1.82376 3.32383 1.82388 1.86344 3.31819 3.32827 1.86347 1.86348 1.82370 1.83653 1.88444 1.91728 1.83582 1.88734 1.92276 1.83643 1.91332 1.90409 1.89857 1.83364 1.88202 1.88802 1.91762 1.83572 3.09966 3.10684 3.12485 3.10873 3.12919 3.10550 3.10537 3.19135 3.08657 3.17293 -2.56706 -0.51392 1.72718 -2.50286 2.34921 0.35088 0.29082 -1.70751 -1.60991 0.42053 0.39657 2.42701 -0.26830 -2.25228 1.79533 -0.18865 1.99812 -2.23103 0.00272 2.05675 -0.00002 -0.00009 -0.00009 0.00005 -0.00005 -0.00004 -0.00007 -0.00011 -0.00006 -0.00009 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00006 -0.00002 0.00007 -0.00005 -0.00005 -0.00003 -0.00000 0.00003 -0.00001 0.00004 -0.00000 0.00004 -0.00008 0.00007 -0.00010 0.00003 -0.00006 0.00010 -0.00004 -0.00002 -0.00005 0.00001 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00004 0.00007 0.00005 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00005 -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 -0.00015 -0.00017 -0.00621 0.00221 -0.00021 0.00032 -0.00013 -0.00909 -0.00016 -0.00019 -0.00089 -0.00097 0.00049 0.00007 0.00001 0.00075 -0.00121 -0.00289 0.00216 -0.00358 0.00285 0.00002 -0.00739 -0.00078 0.00431 0.00219 -0.00231 0.00325 -0.00498 0.00123 -0.00771 -0.00088 -0.00444 -0.00051 -0.00088 -0.00142 -0.01201 0.00256 -0.01428 0.00408 -0.05000 -0.04511 -0.04697 -0.04208 0.00031 -0.00019 0.00324 0.00275 0.04907 0.05701 0.05435 0.06229 -0.02291 -0.02586 -0.03187 -0.03482 0.02060 0.01789 0.02579 0.02308 -0.00014 -0.00017 -0.00622 0.00222 -0.00021 0.00031 -0.00013 -0.00912 -0.00016 -0.00018 -0.00087 -0.00097 0.00047 0.00009 0.00001 0.00080 -0.00133 -0.00289 0.00219 -0.00380 0.00293 0.00001 -0.00734 -0.00087 0.00443 0.00222 -0.00248 0.00319 -0.00497 0.00125 -0.00784 -0.00106 -0.00457 -0.00075 -0.00096 -0.00141 -0.01205 0.00257 -0.01425 0.00407 -0.04995 -0.04508 -0.04694 -0.04207 0.00031 -0.00018 0.00325 0.00275 0.04914 0.05701 0.05439 0.06226 -0.02290 -0.02581 -0.03185 -0.03476 0.02064 0.01789 0.02582 0.02308 1.86363 1.82373 3.31409 3.32338 1.82376 1.86372 1.82363 3.31471 1.82372 1.86325 3.31731 3.32730 1.86394 1.86357 1.82371 1.83733 1.88311 1.91439 1.83801 1.88353 1.92569 1.83643 1.90597 1.90322 1.90300 1.83586 1.87954 1.89121 1.91265 1.83696 3.09182 3.10578 3.12029 3.10798 3.12823 3.10409 3.09333 3.19392 3.07233 3.17700 -2.61701 -0.55900 1.68024 -2.54493 2.34952 0.35070 0.29407 -1.70476 -1.56077 0.47754 0.45096 2.48927 -0.29120 -2.27809 1.76348 -0.22341 2.01876 -2.21314 0.02854 2.07983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000049 0.078987 0.026466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020455e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7351673808 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) -0.0096012891 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965163 1.550560 0.000000 4.740509 4.641567 5.567867 0.000000 2.742422 3.174383 3.207683 3.168538 0.000000 1.757030 2.264762 2.273865 3.593091 0.986073 0.000000 4.403280 3.675427 5.079951 3.205402 4.379406 4.214900 0.000000 4.947903 4.217433 5.699936 3.367245 5.028813 4.851308 0.965154 0.000000 3.155947 3.760224 3.629507 3.403644 0.965094 1.549928 5.119796 5.668551 0.000000 4.206769 3.663766 4.939124 2.264542 3.655077 3.659715 0.986088 1.550350 4.344174 0.000000 4.389381 4.229069 5.129456 0.965205 2.743715 3.187025 2.746468 3.167885 3.224344 1.761244 0.000000 3.656590 3.667141 4.350350 1.548751 1.758896 2.268440 3.181829 3.725201 2.279368 2.266734 0.986106 0.000000 2.742776 1.757479 3.166059 4.901837 4.388407 3.669326 2.741663 3.192511 5.110349 3.197761 4.442521 4.243237 0.000000 3.181037 2.267673 3.742607 4.176697 4.190891 3.652876 1.755909 2.270048 4.951833 2.277832 3.698105 3.674317 0.986111 0.000000 3.217041 2.274447 3.389420 5.556041 4.823386 4.130640 3.153226 3.718387 5.624631 3.692156 4.974054 4.767391 0.965061 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4269,1.7768,.3346;.4567,1.8583,.1775;1.8356,2.4086,-.2699;-.0301,-2.6899,.9653;2.1373,-.784,-.3423;1.9101,.1428,-.0939;-2.2335,-.6287,-.1166;-2.7918,-.7887,.6543;2.8569,-1.0353,.2497;-1.4736,-1.2495,-.0193;-.0888,-2.334,.07;.7271,-1.7921,-.0443;-1.2867,1.9428,-.0281;-1.6354,1.0218,-.0791;-1.4975,2.3405,-.8818; 2.0280412 2.0195196 1.0375266 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= 6.74D-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 -382.395175192841 -382.395175193 1 3.810703467754e+02 -1.310156050805e+03 3.439576612371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. Fock matrices will be formed incrementally for 20 cycles. 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=113642406. 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= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.13D+01 1.53D+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= 9.19D-01 1.99D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.17D-03 1.15D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.68D-05 5.72D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D-08 1.67D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.02D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.26D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.680 -0.014 55.306 -0.592 -0.792 47.884 51.289 0.050 50.740 -0.425 -1.850 45.523 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1394.300S Sat Apr 22 22:03:32 2023 -19.12278 -19.12275 -19.12265 -19.12259 -19.12259 -1.02304 -1.01387 -1.01385 -0.99856 -0.99841 -0.53473 -0.53167 -0.52967 -0.52901 -0.52836 -0.42610 -0.42311 -0.39737 -0.39168 -0.37651 -0.32755 -0.32424 -0.32274 -0.32004 -0.31853 0.01188 0.05019 0.05078 0.08972 0.09127 0.10606 0.12445 0.13318 0.14077 0.14323 0.15322 0.16341 0.17413 0.18360 0.19402 0.19644 0.21275 0.22395 0.23486 0.23851 0.25419 0.26211 0.27223 0.28929 0.29188 0.30136 0.31591 0.35091 0.39692 0.41763 0.48287 0.49309 0.50588 0.52450 0.53759 0.58538 0.58751 0.58862 0.63379 0.64283 0.89432 0.94919 0.95475 0.96703 0.97761 0.98190 1.01389 1.01723 1.02377 1.02709 1.07656 1.08441 1.09300 1.10113 1.10888 1.20810 1.23753 1.25650 1.27484 1.28820 1.30634 1.31082 1.32835 1.33704 1.35620 1.37996 1.39207 1.41078 1.41939 1.45175 1.58339 1.58517 1.61224 1.62494 1.62948 1.67301 1.68707 1.74655 1.79444 1.80796 2.01746 2.02169 2.03205 2.03517 2.04564 2.26174 2.30073 2.30306 2.34763 2.35590 2.55817 2.56648 2.57784 2.58387 2.59669 2.69616 2.70228 2.73678 2.76327 2.76822 3.06783 3.08060 3.09457 3.10513 3.11528 3.12605 3.13077 3.14358 3.15938 3.17295 3.29536 3.29772 3.31350 3.32842 3.33090 3.67069 3.67235 3.69732 3.71975 3.72336 3.88458 3.89145 3.90600 3.90870 3.91455 4.97392 4.98202 4.98909 5.00199 5.00711 5.37301 5.38758 5.38987 5.40956 5.41192 5.65007 5.65464 5.65788 5.66931 5.67127 49.86196 49.86959 49.90511 49.90554 49.92451 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 -0.756047 0.440644 0.318736 0.317595 -0.756512 0.432380 -0.762592 0.318732 0.319004 0.445966 -0.757641 0.441303 -0.754649 0.435621 0.317459 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.003334 -0.005128 0.002106 0.001257 -0.001569 0.00000 3.79920420e-01 2.31398237e-01 7.02853027e-01 5.56795416e+01 -1.35456693e-02 5.53056514e+01 -5.91607602e-01 -7.92422751e-01 4.78837263e+01 -36.1890 -18.7650 -7.8459 -0.0005 0.0008 0.0013 11.4478 14.9859 59.0233 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 -32.9432 -8.4804 58.9343 65.0756 175.4373 183.5105 212.3493 213.9153 231.6986 242.0207 263.0443 263.5820 268.8717 273.6821 408.1717 430.7346 460.8719 497.6899 520.7021 664.1012 685.9714 765.4555 801.1952 853.0229 1607.1671 1609.8811 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0.138595 0.319127 12 0.136416e+01 0.134865 0.310538 13 0.116211e+01 0.065248 0.150239 14 0.114300e+01 0.058045 0.133653 15 0.112129e+01 0.049720 0.114483 16 0.109958e+01 0.041228 0.094931 17 0.108819e+01 0.036706 0.084519 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.421023e+06 5.624306 12.950443 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9657 0.5882 1.7865 2.1142 -28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874 2.9286 -0.7346 -2.1940 0.6800 -0.8942 -16.7874 13.9996 16.4714 2.1812 10.7289 -3.4303 17.3276 -7.1157 -2.8013 -1.5467 1.0236 -486.4901 -564.1349 -45.5160 -1.4180 -12.6490 17.6067 -99.5722 0.2919 -21.2123 -168.8325 -106.7985 -89.5938 -49.0547 2.1109 -4.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3951752 9.852E-10 7.008E-5 0.1198888 0.1312352 -382.26394 -382.2629958 -382.3109223 11.1924806,-4.4064936,-6.785987,0.3018995,2.1571268,-7.7594449 C01 [X(H10O5)] -0.3813762 0.1409604 0.725651 -0.6952549 -0.1307896 -0.0242754 -0.1136803 -1.1700162 0.037841 -0.0550312 0.0386854 -1.0766348 0.3513778 0.0353696 -0.0567349 0.0598448 0.7556498 -0.3282503 -0.0700379 -0.3433946 0.7464374 0.2704721 0.0089014 -0.0285766 -0.0360334 0.3985272 0.0180853 0.0151999 0.0266351 0.4210092 0.3298124 0.0235067 0.0387349 0.0004365 0.4182925 0.0264088 0.0945864 0.0135944 0.3407072 -0.9676218 -0.0334635 -0.2636091 -0.0539182 -1.0798202 0.0157939 -0.2860927 -0.0069676 -0.8915705 0.5936172 0.2601659 0.1952249 0.2609872 0.7901038 0.2286313 0.1722665 0.2065695 0.4645302 -0.8229574 -0.2316864 -0.1150975 -0.2005919 -1.0629919 0.0155601 -0.1228306 0.0177144 -1.0562727 0.2791566 0.0613746 -0.0122265 0.0028915 0.3737491 -0.0003406 0.0020651 0.0022287 0.435303 0.3839595 -0.0355863 0.0280538 -0.0202047 0.4132697 -0.0268875 0.0687243 0.0186771 0.2908058 0.4844624 0.268122 -0.067474 0.2955215 0.9244662 -0.1124881 -0.0702864 -0.1240821 0.4460943 -0.8700947 -0.0729774 -0.1942104 -0.0624121 -1.1424714 0.1345105 -0.2198838 0.1440829 -0.9287311 0.5351447 -0.1522712 0.3011664 -0.1307273 0.5376239 -0.2111645 0.2796544 -0.2060376 0.7811286 -0.8930685 -0.0871083 -0.2160737 -0.0958568 -1.0300211 0.1391625 -0.2496944 0.1465723 -1.0127115 0.6855489 0.0789532 0.3937632 0.0764737 0.4411604 0.0809608 0.3567492 0.0772893 0.7226985 0.3354456 0.0074894 0.0213348 0.0172694 0.4324781 -0.0178232 0.0846112 -0.0115671 0.3172065 51.9711179|2.2463934|54.0503219|3.0609768|-2.192225|52.8474795 0.000044605 -0.000056799 -0.000114555 0.000121945 -0.000036945 0.000097979 -0.000106635 -0.000017274 -0.000005304 0.000037744 0.000024466 -0.000080690 -0.000002748 0.000050120 0.000044237 -0.000059704 0.000071380 0.000030384 -0.000003653 -0.000072975 0.000032595 0.000052169 -0.000042482 0.000037355 0.000009953 -0.000042352 -0.000117761 -0.000000489 0.000085001 -0.000075806 -0.000047895 -0.000072697 0.000101748 0.000041608 0.000068938 0.000124971 -0.000096894 -0.000011936 -0.000173061 -0.000046909 0.000054604 -0.000017186 0.000056904 -0.000001048 0.000115092 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; 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/ CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7351673808 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) -0.0096012891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965163 1.550560 0.000000 4.740509 4.641567 5.567867 0.000000 2.742422 3.174383 3.207683 3.168538 0.000000 1.757030 2.264762 2.273865 3.593091 0.986073 0.000000 4.403280 3.675427 5.079951 3.205402 4.379406 4.214900 0.000000 4.947903 4.217433 5.699936 3.367245 5.028813 4.851308 0.965154 0.000000 3.155947 3.760224 3.629507 3.403644 0.965094 1.549928 5.119796 5.668551 0.000000 4.206769 3.663766 4.939124 2.264542 3.655077 3.659715 0.986088 1.550350 4.344174 0.000000 4.389381 4.229069 5.129456 0.965205 2.743715 3.187025 2.746468 3.167885 3.224344 1.761244 0.000000 3.656590 3.667141 4.350350 1.548751 1.758896 2.268440 3.181829 3.725201 2.279368 2.266734 0.986106 0.000000 2.742776 1.757479 3.166059 4.901837 4.388407 3.669326 2.741663 3.192511 5.110349 3.197761 4.442521 4.243237 0.000000 3.181037 2.267673 3.742607 4.176697 4.190891 3.652876 1.755909 2.270048 4.951833 2.277832 3.698105 3.674317 0.986111 0.000000 3.217041 2.274447 3.389420 5.556041 4.823386 4.130640 3.153226 3.718387 5.624631 3.692156 4.974054 4.767391 0.965061 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4269,1.7768,.3346;.4567,1.8583,.1775;1.8356,2.4086,-.2699;-.0301,-2.6899,.9653;2.1373,-.784,-.3423;1.9101,.1428,-.0939;-2.2335,-.6287,-.1166;-2.7918,-.7887,.6543;2.8569,-1.0353,.2497;-1.4736,-1.2495,-.0193;-.0888,-2.334,.07;.7271,-1.7921,-.0443;-1.2867,1.9428,-.0281;-1.6354,1.0218,-.0791;-1.4975,2.3405,-.8818; 2.0280412 2.0195196 1.0375266 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= 6.74D-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 -382.395175192836 -382.395175193 1 3.810703491205e+02 -1.310156051509e+03 3.439576595962e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. Fock matrices will be formed incrementally for 20 cycles. PT54.100S Sat Apr 22 22:03:40 2023 -19.12278 -19.12275 -19.12265 -19.12259 -19.12259 -1.02304 -1.01387 -1.01385 -0.99856 -0.99841 -0.53473 -0.53167 -0.52967 -0.52901 -0.52836 -0.42610 -0.42311 -0.39737 -0.39168 -0.37651 -0.32755 -0.32424 -0.32274 -0.32004 -0.31853 0.01188 0.05019 0.05078 0.08972 0.09127 0.10606 0.12445 0.13318 0.14077 0.14323 0.15322 0.16341 0.17413 0.18360 0.19402 0.19644 0.21275 0.22395 0.23486 0.23851 0.25419 0.26211 0.27223 0.28929 0.29188 0.30136 0.31591 0.35091 0.39692 0.41763 0.48287 0.49309 0.50588 0.52450 0.53759 0.58538 0.58751 0.58862 0.63379 0.64283 0.89432 0.94919 0.95475 0.96703 0.97761 0.98190 1.01389 1.01723 1.02377 1.02709 1.07656 1.08441 1.09300 1.10113 1.10888 1.20810 1.23753 1.25650 1.27484 1.28820 1.30634 1.31082 1.32835 1.33704 1.35620 1.37996 1.39207 1.41078 1.41939 1.45175 1.58339 1.58517 1.61224 1.62494 1.62948 1.67301 1.68707 1.74655 1.79444 1.80796 2.01746 2.02169 2.03205 2.03517 2.04564 2.26174 2.30073 2.30306 2.34763 2.35590 2.55817 2.56648 2.57784 2.58387 2.59669 2.69616 2.70228 2.73678 2.76327 2.76822 3.06783 3.08060 3.09457 3.10513 3.11528 3.12605 3.13077 3.14358 3.15938 3.17295 3.29536 3.29772 3.31350 3.32842 3.33090 3.67069 3.67235 3.69732 3.71975 3.72336 3.88458 3.89145 3.90600 3.90870 3.91455 4.97392 4.98202 4.98909 5.00199 5.00711 5.37301 5.38758 5.38987 5.40956 5.41192 5.65007 5.65464 5.65788 5.66931 5.67127 49.86196 49.86959 49.90511 49.90554 49.92451 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 -0.756047 0.440644 0.318736 0.317595 -0.756512 0.432380 -0.762592 0.318732 0.319004 0.445966 -0.757641 0.441303 -0.754649 0.435621 0.317459 -0.00000 0.9657 0.5882 1.7865 2.1142 -28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874 2.9286 -0.7346 -2.1940 0.6800 -0.8942 -16.7874 13.9996 16.4714 2.1812 10.7289 -3.4303 17.3276 -7.1157 -2.8014 -1.5467 1.0236 -486.4901 -564.1348 -45.5160 -1.4180 -12.6490 17.6067 -99.5722 0.2919 -21.2123 -168.8325 -106.7985 -89.5938 -49.0547 2.1109 -4.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BELVIS15 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3951752 RMSD=1.513e-09 Dipole=-0.3813764,0.1409606,0.7256514 Quadrupole=11.1924809,-4.4064937,-6.7859872,0.3018997,2.1571268,-7.7594453 PG=C01 [X(H10O5)] 0 0.9157590836 -0.1120964915 2.1599548665 0 1.1238842032 0.5895521113 1.4988281704 0 1.7715652079 -0.4050860619 2.4965451975 0 -2.4851896366 -0.7933914427 -1.0714236746 0 -0.3220803989 -2.1498561393 0.8049019625 0 0.1222133057 -1.433453611 1.31647784 0 -0.2191931702 1.3397911563 -1.8391424269 0 -0.8772316912 2.0414309033 -1.9179427029 0 -0.9569541377 -2.5413826636 1.4173137686 0 -0.7356908272 0.5197394341 -1.6571648179 0 -1.5803226277 -0.9931751608 -1.3414645136 0 -1.163972715 -1.4124111413 -0.5519717791 0 1.3993508177 1.8566881802 0.3125662888 0 0.8343581529 1.6699852686 -0.4737793604 0 2.3070869275 1.8106332273 -0.0118350836 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; 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/ CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7351673808 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) -0.0096012891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965163 1.550560 0.000000 4.740509 4.641567 5.567867 0.000000 2.742422 3.174383 3.207683 3.168538 0.000000 1.757030 2.264762 2.273865 3.593091 0.986073 0.000000 4.403280 3.675427 5.079951 3.205402 4.379406 4.214900 0.000000 4.947903 4.217433 5.699936 3.367245 5.028813 4.851308 0.965154 0.000000 3.155947 3.760224 3.629507 3.403644 0.965094 1.549928 5.119796 5.668551 0.000000 4.206769 3.663766 4.939124 2.264542 3.655077 3.659715 0.986088 1.550350 4.344174 0.000000 4.389381 4.229069 5.129456 0.965205 2.743715 3.187025 2.746468 3.167885 3.224344 1.761244 0.000000 3.656590 3.667141 4.350350 1.548751 1.758896 2.268440 3.181829 3.725201 2.279368 2.266734 0.986106 0.000000 2.742776 1.757479 3.166059 4.901837 4.388407 3.669326 2.741663 3.192511 5.110349 3.197761 4.442521 4.243237 0.000000 3.181037 2.267673 3.742607 4.176697 4.190891 3.652876 1.755909 2.270048 4.951833 2.277832 3.698105 3.674317 0.986111 0.000000 3.217041 2.274447 3.389420 5.556041 4.823386 4.130640 3.153226 3.718387 5.624631 3.692156 4.974054 4.767391 0.965061 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4269,1.7768,.3346;.4567,1.8583,.1775;1.8356,2.4086,-.2699;-.0301,-2.6899,.9653;2.1373,-.784,-.3423;1.9101,.1428,-.0939;-2.2335,-.6287,-.1166;-2.7918,-.7887,.6543;2.8569,-1.0353,.2497;-1.4736,-1.2495,-.0193;-.0888,-2.334,.07;.7271,-1.7921,-.0443;-1.2867,1.9428,-.0281;-1.6354,1.0218,-.0791;-1.4975,2.3405,-.8818; 2.0280412 2.0195196 1.0375266 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= 6.74D-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 -382.395175192836 -382.395175193 1 3.810703491205e+02 -1.310156051509e+03 3.439576595962e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9933 155.11 0.0205 0.000 24 27 -0.12274 25 26 0.67905 -382.101425232 2 Singlet-A 8.0332 154.34 0.0652 0.000 24 26 0.67639 25 27 -0.13327 3 Singlet-A 8.0976 153.11 0.0069 0.000 23 26 0.67727 4 Singlet-A 8.1493 152.14 0.1024 0.000 22 26 0.67446 25 28 0.11731 5 Singlet-A 8.2501 150.28 0.2367 0.000 21 26 0.67130 23 27 0.10102 6 Singlet-A 9.1128 136.06 0.0035 0.000 24 26 0.17572 24 27 0.40406 25 27 0.49007 7 Singlet-A 9.1268 135.85 0.0144 0.000 22 26 -0.13640 22 27 0.11249 22 28 0.10288 23 26 0.12376 23 28 -0.18003 25 28 0.60012 8 Singlet-A 9.1400 135.65 0.0043 0.000 22 28 -0.11205 23 27 -0.11240 24 27 0.49011 25 26 0.15545 25 27 -0.38390 9 Singlet-A 9.1808 135.05 0.0130 0.000 20 26 0.16869 21 27 -0.23613 22 26 0.11564 22 28 0.13225 23 27 0.18061 24 28 0.54187 24 29 0.10231 10 Singlet-A 9.2172 134.51 0.0337 0.000 21 26 0.18042 22 27 -0.21493 22 28 0.38187 23 27 -0.20972 23 28 -0.37515 25 28 -0.13256 25 30 0.11190 11 Singlet-A 9.3080 133.20 0.0469 0.000 22 28 0.27133 23 27 0.50434 24 28 -0.30701 25 27 -0.16464 12 Singlet-A 9.3343 132.83 0.0211 0.000 20 26 -0.10337 22 27 0.49997 22 28 -0.11284 23 28 -0.37976 24 27 0.10637 25 28 -0.19169 13 Singlet-A 9.3611 132.45 0.0223 0.000 21 27 -0.25706 22 27 0.32180 22 28 0.27999 23 27 -0.32009 23 28 0.31740 24 28 -0.11042 14 Singlet-A 9.3914 132.02 0.0095 0.000 21 27 0.53332 22 27 0.14806 22 28 0.28313 23 28 0.11342 24 28 0.20199 25 27 -0.15153 15 Singlet-A 9.4193 131.63 0.0020 0.000 20 26 -0.18506 21 28 0.63116 25 28 0.12584 16 Singlet-A 9.6415 128.59 0.0022 0.000 20 26 0.62275 21 27 0.13785 21 28 0.19717 22 27 0.12264 17 Singlet-A 9.9720 124.33 0.0823 0.000 19 26 0.65906 20 28 0.19403 18 Singlet-A 10.1015 122.74 0.1356 0.000 18 26 0.45636 20 27 0.20038 22 29 -0.10476 23 28 0.11414 24 29 -0.22749 24 30 -0.18483 25 29 -0.29008 25 30 0.11403 19 Singlet-A 10.1684 121.93 0.0228 0.000 18 26 0.23958 21 27 0.12335 23 29 0.19121 23 30 0.15981 24 29 0.41590 25 29 0.14359 25 30 0.32969 20 Singlet-A 10.2093 121.44 0.0364 0.000 18 26 0.38720 22 29 0.15181 24 30 0.29153 25 29 0.17307 25 30 -0.35475 PT1301.900S Sat Apr 22 22:06:24 2023 -19.12278 -19.12275 -19.12265 -19.12259 -19.12259 -1.02304 -1.01387 -1.01385 -0.99856 -0.99841 -0.53473 -0.53167 -0.52967 -0.52901 -0.52836 -0.42610 -0.42311 -0.39737 -0.39168 -0.37651 -0.32755 -0.32424 -0.32274 -0.32004 -0.31853 0.01188 0.05019 0.05078 0.08972 0.09127 0.10606 0.12445 0.13318 0.14077 0.14323 0.15322 0.16341 0.17413 0.18360 0.19402 0.19644 0.21275 0.22395 0.23486 0.23851 0.25419 0.26211 0.27223 0.28929 0.29188 0.30136 0.31591 0.35091 0.39692 0.41763 0.48287 0.49309 0.50588 0.52450 0.53759 0.58538 0.58751 0.58862 0.63379 0.64283 0.89432 0.94919 0.95475 0.96703 0.97761 0.98190 1.01389 1.01723 1.02377 1.02709 1.07656 1.08441 1.09300 1.10113 1.10888 1.20810 1.23753 1.25650 1.27484 1.28820 1.30634 1.31082 1.32835 1.33704 1.35620 1.37996 1.39207 1.41078 1.41939 1.45175 1.58339 1.58517 1.61224 1.62494 1.62948 1.67301 1.68707 1.74655 1.79444 1.80796 2.01746 2.02169 2.03205 2.03517 2.04564 2.26174 2.30073 2.30306 2.34763 2.35590 2.55817 2.56648 2.57784 2.58387 2.59669 2.69616 2.70228 2.73678 2.76327 2.76822 3.06783 3.08060 3.09457 3.10513 3.11528 3.12605 3.13077 3.14358 3.15938 3.17295 3.29536 3.29772 3.31350 3.32842 3.33090 3.67069 3.67235 3.69732 3.71975 3.72336 3.88458 3.89145 3.90600 3.90870 3.91455 4.97392 4.98202 4.98909 5.00199 5.00711 5.37301 5.38758 5.38987 5.40956 5.41192 5.65007 5.65464 5.65788 5.66931 5.67127 49.86196 49.86959 49.90511 49.90554 49.92451 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 -0.756047 0.440644 0.318736 0.317595 -0.756512 0.432380 -0.762592 0.318732 0.319004 0.445966 -0.757641 0.441303 -0.754649 0.435621 0.317459 -0.00000 0.9657 0.5882 1.7865 2.1142 -28.0194 -31.6826 -33.1421 0.6800 -0.8942 -16.7874 2.9286 -0.7346 -2.1940 0.6800 -0.8942 -16.7874 13.9996 16.4714 2.1812 10.7289 -3.4303 17.3276 -7.1157 -2.8014 -1.5467 1.0236 -486.4901 -564.1348 -45.5160 -1.4180 -12.6490 17.6067 -99.5722 0.2919 -21.2123 -168.8325 -106.7985 -89.5938 -49.0547 2.1109 -4.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BELVIS15 LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3951752 RMSD=1.513e-09 PG=C01 [X(H10O5)] 0 0.9157590836 -0.1120964915 2.1599548665 0 1.1238842032 0.5895521113 1.4988281704 0 1.7715652079 -0.4050860619 2.4965451975 0 -2.4851896366 -0.7933914427 -1.0714236746 0 -0.3220803989 -2.1498561393 0.8049019625 0 0.1222133057 -1.433453611 1.31647784 0 -0.2191931702 1.3397911563 -1.8391424269 0 -0.8772316912 2.0414309033 -1.9179427029 0 -0.9569541377 -2.5413826636 1.4173137686 0 -0.7356908272 0.5197394341 -1.6571648179 0 -1.5803226277 -0.9931751608 -1.3414645136 0 -1.163972715 -1.4124111413 -0.5519717791 0 1.3993508177 1.8566881802 0.3125662888 0 0.8343581529 1.6699852686 -0.4737793604 0 2.3070869275 1.8106332273 -0.0118350836 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:.9158,-.1121,2.16;1.1239,.5896,1.4988;1.7716,-.4051,2.4965;-2.4852,-.7934,-1.0714;-.3221,-2.1499,.8049;.1222,-1.4335,1.3165;-.2192,1.3398,-1.8391;-.8772,2.0414,-1.9179;-.957,-2.5414,1.4173;-.7357,.5197,-1.6572;-1.5803,-.9932,-1.3415;-1.164,-1.4124,-.552;1.3994,1.8567,.3126;.8344,1.67,-.4738;2.3071,1.8106,-.0118; 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/ CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.7351673808 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) -0.0096012891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965163 1.550560 0.000000 4.740509 4.641567 5.567867 0.000000 2.742422 3.174383 3.207683 3.168538 0.000000 1.757030 2.264762 2.273865 3.593091 0.986073 0.000000 4.403280 3.675427 5.079951 3.205402 4.379406 4.214900 0.000000 4.947903 4.217433 5.699936 3.367245 5.028813 4.851308 0.965154 0.000000 3.155947 3.760224 3.629507 3.403644 0.965094 1.549928 5.119796 5.668551 0.000000 4.206769 3.663766 4.939124 2.264542 3.655077 3.659715 0.986088 1.550350 4.344174 0.000000 4.389381 4.229069 5.129456 0.965205 2.743715 3.187025 2.746468 3.167885 3.224344 1.761244 0.000000 3.656590 3.667141 4.350350 1.548751 1.758896 2.268440 3.181829 3.725201 2.279368 2.266734 0.986106 0.000000 2.742776 1.757479 3.166059 4.901837 4.388407 3.669326 2.741663 3.192511 5.110349 3.197761 4.442521 4.243237 0.000000 3.181037 2.267673 3.742607 4.176697 4.190891 3.652876 1.755909 2.270048 4.951833 2.277832 3.698105 3.674317 0.986111 0.000000 3.217041 2.274447 3.389420 5.556041 4.823386 4.130640 3.153226 3.718387 5.624631 3.692156 4.974054 4.767391 0.965061 1.549872 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4269,1.7768,.3346;.4567,1.8583,.1775;1.8356,2.4086,-.2699;-.0301,-2.6899,.9653;2.1373,-.784,-.3423;1.9101,.1428,-.0939;-2.2335,-.6287,-.1166;-2.7918,-.7887,.6543;2.8569,-1.0353,.2497;-1.4736,-1.2495,-.0193;-.0888,-2.334,.07;.7271,-1.7921,-.0443;-1.2867,1.9428,-.0281;-1.6354,1.0218,-.0791;-1.4975,2.3405,-.8818; 2.0280412 2.0195196 1.0375266 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= 4.80D-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 -382.399122243584 -382.408697151306 -0.009574907723 -382.408740814817 -0.000043663511 -382.408749732203 -0.000008917386 -382.408754813908 -0.000005081705 -382.408754848851 -0.000000034943 -382.408754848858 -0.000000000007 -382.408754849014 -0.000000000156 -382.408754849024 -0.000000000011 -382.408754849 9 3.810387882055e+02 -1.310219947258e+03 3.440395366040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415373414 LenY= 1415273748 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. Fock matrices will be formed incrementally for 20 cycles. PT493.300S Sat Apr 22 22:07:27 2023 -19.12258 -19.12256 -19.12245 -19.12239 -19.12239 -1.02208 -1.01288 -1.01286 -0.99749 -0.99735 -0.53365 -0.53058 -0.52856 -0.52796 -0.52730 -0.42621 -0.42322 -0.39765 -0.39192 -0.37693 -0.32782 -0.32451 -0.32292 -0.32037 -0.31887 0.01061 0.04845 0.04919 0.08803 0.08962 0.10449 0.12339 0.13232 0.13998 0.14181 0.15187 0.16200 0.17288 0.18227 0.19123 0.19384 0.21025 0.22046 0.23305 0.23654 0.25179 0.25972 0.26612 0.28676 0.28936 0.29594 0.30884 0.33984 0.38123 0.40112 0.46184 0.47715 0.48879 0.50125 0.51120 0.53406 0.55246 0.55427 0.57559 0.57709 0.59048 0.62126 0.63470 0.64526 0.64977 0.68320 0.70264 0.71895 0.74966 0.77383 0.79396 0.80829 0.81583 0.82148 0.83526 0.83970 0.85137 0.86266 0.86839 0.88489 0.89967 0.93570 0.94666 0.94793 0.96334 0.99195 1.01037 1.02706 1.03356 1.03787 1.05213 1.06832 1.07983 1.08463 1.10486 1.11180 1.13290 1.14224 1.15054 1.15983 1.19378 1.20685 1.21466 1.24479 1.25355 1.27259 1.28603 1.31158 1.32507 1.34775 1.38582 1.40447 1.46795 1.50139 1.50412 1.52488 1.55155 1.56050 1.56477 1.57917 1.60018 1.61812 1.64757 1.65865 1.74386 1.82009 1.84228 1.87266 1.91963 1.94031 2.18831 2.19393 2.23287 2.23687 2.24319 2.66197 2.68096 2.70227 2.72981 2.75610 2.79130 2.79601 2.81768 2.82689 2.86785 3.06070 3.09009 3.11044 3.12868 3.13226 3.15923 3.17239 3.20391 3.25999 3.27143 3.28309 3.29779 3.32342 3.36822 3.37886 3.38555 3.41383 3.44118 3.45630 3.46140 3.49290 3.50204 3.55504 3.57787 3.60665 3.77117 3.78973 3.80660 3.84321 3.84871 3.99639 4.00009 4.01349 4.03267 4.03719 4.11348 4.11432 4.16630 4.22677 4.24344 4.28811 4.30215 4.31499 4.34004 4.36993 4.62373 4.63062 4.64322 4.65377 4.66422 4.81490 4.83020 4.84603 4.86008 4.87000 5.04256 5.05155 5.06294 5.08486 5.09428 5.13523 5.13730 5.13915 5.14658 5.16439 5.25842 5.26569 5.27885 5.28800 5.29163 5.35838 5.36606 5.37289 5.41647 5.42451 5.43322 5.44944 5.45162 5.45271 5.45854 5.57525 5.57647 5.57876 5.57980 5.58455 5.63835 5.67800 5.67850 5.69124 5.69263 5.77417 5.78251 5.78767 5.90958 5.91327 6.91296 6.91662 6.97404 6.97952 6.98621 6.99724 7.01010 7.04325 7.05093 7.09364 14.38417 14.38597 14.38954 14.39017 14.39239 14.39783 14.40099 14.40245 14.40825 14.41131 14.42759 14.43162 14.43639 14.44886 14.45143 14.65665 14.65792 14.65926 14.66892 14.67081 15.06094 15.06180 15.06349 15.06479 15.06568 50.00031 50.00286 50.00695 50.01030 50.01816 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 -0.798505 0.502898 0.295977 0.295139 -0.800217 0.500084 -0.803695 0.296416 0.298304 0.506259 -0.794571 0.500762 -0.799037 0.502964 0.297223 -0.00000 0.9162 0.5581 1.6923 2.0037 -27.8652 -31.3682 -32.8212 0.6529 -0.8319 -16.0672 2.8197 -0.6833 -2.1363 0.6529 -0.8319 -16.0672 13.5351 15.9235 2.0816 10.3134 -3.3250 16.7812 -6.9216 -2.7471 -1.6254 1.0570 -485.7358 -560.7432 -44.6238 -1.4221 -11.9916 17.2066 -96.2338 0.3188 -20.3615 -168.4456 -105.3902 -88.5899 -47.2823 1.9223 -4.5189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BELVIS15 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4087548 RMSD=1.390e-09 Dipole=-0.3610339,0.1332724,0.6879921 Quadrupole=10.7048979,-4.2262468,-6.4786511,0.3119784,2.0715236,-7.4363117 PG=C01 [X(H10O5)] 0 0.9157590836 -0.1120964915 2.1599548665 0 1.1238842032 0.5895521113 1.4988281704 0 1.7715652079 -0.4050860619 2.4965451975 0 -2.4851896366 -0.7933914427 -1.0714236746 0 -0.3220803989 -2.1498561393 0.8049019625 0 0.1222133057 -1.433453611 1.31647784 0 -0.2191931702 1.3397911563 -1.8391424269 0 -0.8772316912 2.0414309033 -1.9179427029 0 -0.9569541377 -2.5413826636 1.4173137686 0 -0.7356908272 0.5197394341 -1.6571648179 0 -1.5803226277 -0.9931751608 -1.3414645136 0 -1.163972715 -1.4124111413 -0.5519717791 0 1.3993508177 1.8566881802 0.3125662888 0 0.8343581529 1.6699852686 -0.4737793604 0 2.3070869275 1.8106332273 -0.0118350836