Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF60 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9039,-.7385,-.9791;1.1869,-.8633,-1.6427;2.7069,-1.0611,-1.3992;-.8408,-1.8404,3.24;-.9616,-1.6601,-.3543;-.5102,.0094,-2.5924;1.6693,-.7549,1.8443;1.7438,-.867,.8801;-1.057,1.5497,-1.9396;-1.6476,2.1221,-2.4387;1.2524,.1217,1.9394;-1.511,1.3676,-1.0769;-1.6896,-1.7163,.2719;-1.2565,-1.9766,1.1165;-.3761,-2.348,2.5674;.41,-1.7942,2.3428;-.0745,-.8338,-2.8428;-.7337,-1.5131,-2.6705;1.449,2.0627,-.7568;.6113,2.0603,-1.2546;1.762,1.144,-.8493;-2.0912,.9901,.4632;-2.0025,.0117,.4384;-1.3295,1.2866,.9941;.3487,1.7096,1.6949;.4871,2.47,2.268;.7814,1.936,.8369; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211463/Gau-1675.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211463/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF60 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 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 -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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 7 9 9 9 11 12 13 13 14 15 17 19 19 19 22 22 24 25 25 2 3 8 21 17 15 13 9 17 8 11 16 10 12 20 25 22 14 23 15 16 18 20 21 27 23 24 25 26 27 0.9849 0.962 1.8705 1.8923 1.7413 0.9622 0.9619 1.7599 0.9816 0.9736 0.9754 1.7072 0.9621 0.9917 1.8744 1.8432 1.6886 0.9843 1.764 1.7373 0.9874 0.9621 0.9744 0.975 1.7325 0.9827 0.9746 1.8672 0.9622 0.9873 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|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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 8 8 8 11 6 6 6 10 10 12 5 5 14 4 4 14 2 2 6 20 20 21 9 12 12 23 11 11 11 24 24 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 3 8 21 8 21 21 11 16 16 10 12 20 12 20 20 14 23 23 14 16 16 6 18 18 21 27 27 19 23 24 24 24 26 27 26 27 27 105.7216 126.7758 96.7586 118.8477 115.2248 89.6414 103.4549 105.9945 101.7384 121.2684 107.7077 95.5912 106.227 125.0273 98.0208 103.9473 97.959 104.8371 103.0789 104.3362 95.3679 99.225 111.159 104.881 103.0158 97.959 98.1692 162.2796 99.7038 99.2245 104.2481 107.1735 122.0875 95.6233 122.1327 96.8764 105.863 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|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 1 7 9 13 7 1 13 22 19 1 9 1 7 9 13 7 1 13 22 19 2 6 8 11 12 14 16 21 23 24 27 2 6 8 11 12 14 16 21 23 24 27 17 17 7 25 22 15 15 19 22 25 25 17 17 7 25 22 15 15 19 22 25 25 4 4 5 2 1 1 5 6 1 2 5 4 4 5 2 1 1 5 6 1 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.5171 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|estimate D2E/DX2|estimate D2E/DX2 174.3655 183.2769 166.3227 173.0085 175.3289 175.0517 168.95 173.888 167.6336 170.1561 171.6176 188.4796 190.6493 177.6521 177.6903 178.258 182.8342 170.2041 177.8397 177.3647 178.9116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 21 21 3 3 8 8 21 21 2 2 3 3 8 8 8 8 11 11 8 8 8 16 16 16 10 10 12 12 20 20 6 6 10 10 20 20 6 10 12 5 5 23 23 5 5 14 14 21 27 20 20 20 21 21 21 12 12 12 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 15 15 15 15 22 22 22 22 20 20 25 25 25 25 25 25 25 25 25 25 25 25 11 16 11 16 11 16 6 18 6 18 6 18 20 27 20 27 20 27 4 14 4 14 24 26 27 24 26 27 2 18 2 18 2 18 23 24 23 24 23 24 19 19 19 4 16 4 16 12 24 12 24 9 9 11 24 26 11 24 26 11 26 27 11 26 27 -74.5483 31.0139 137.9482 -116.4895 20.9484 126.5107 -140.806 109.6722 67.0189 -42.5029 -23.751 -133.2728 10.7672 109.1182 121.1309 -140.5181 -115.9969 -17.6459 -140.9041 -36.9024 -33.8361 70.1655 68.7825 -140.7335 -28.9225 -38.6802 111.8039 -136.3852 162.8667 -83.8241 -72.6532 40.656 26.4222 139.7315 -4.0581 101.5978 128.9488 -125.3953 -101.0621 4.5938 -56.2599 168.8703 52.55 141.2601 35.5827 40.0937 -65.5836 27.5335 -73.4219 133.7038 32.7485 42.0816 -58.2637 119.1239 11.8044 -114.8965 15.3373 -91.9822 141.3169 -97.9657 111.0831 -1.2199 2.4092 -148.542 99.1549 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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 608.9419716195 27 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= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 81 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00121 0.00162 0.00227 0.00265 0.00403 0.00459 0.00481 0.00564 0.00666 0.00723 0.00906 0.00938 0.01018 0.01214 0.01264 0.01323 0.01447 0.01586 0.01848 0.02019 0.02245 0.02583 0.02972 0.03265 0.03526 0.03698 0.03967 0.04262 0.04351 0.04492 0.04669 0.04739 0.05078 0.05205 0.05339 0.05540 0.05756 0.05990 0.06020 0.06144 0.06321 0.06483 0.06642 0.06961 0.07039 0.07155 0.07325 0.07672 0.07873 0.08159 0.08959 0.09573 0.10019 0.11423 0.11926 0.21302 0.37959 0.45337 0.46982 0.47386 0.48609 0.49104 0.49459 0.50081 0.51365 0.51538 0.52275 0.53719 0.54969 0.55120 0.55217 0.56068 0.57934 0.60058 -9.93218300e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85889 1.82327 3.44066 3.50419 3.36367 1.82340 1.84675 3.37735 1.85942 1.85044 1.84860 3.30625 1.82322 1.86995 3.49937 3.49765 3.31318 1.85568 3.39994 3.40143 1.86613 1.82395 1.84766 1.84895 3.33774 1.85952 1.84875 3.49099 1.82362 1.86687 1.85897 1.95393 1.69906 2.17852 2.13708 1.57675 1.81189 1.83986 1.84884 2.14041 1.74802 1.60921 1.86203 2.26708 1.74679 1.83600 1.69917 1.84500 1.93224 1.83714 1.74532 1.82345 2.08296 1.85425 1.81213 1.71812 1.74614 2.88890 1.71119 1.72526 1.83225 1.85024 2.11972 1.66216 2.14462 1.72114 1.85326 3.03874 2.89187 3.07063 2.92650 2.92560 3.09739 3.06548 2.96463 3.05914 2.97392 2.94502 2.91496 3.23412 3.26879 3.14684 3.14753 3.11057 3.10749 2.99728 3.02383 3.05055 3.10520 -1.41078 0.49819 2.56158 -1.81263 0.28363 2.19260 -2.14393 -0.08342 1.63908 -2.58360 0.06215 2.12266 -0.01415 1.71866 1.97731 -2.57307 -1.96745 -0.23465 -2.94544 -0.94319 -1.04248 0.95977 1.40192 -2.27304 -0.33191 -0.48393 2.12430 -2.21775 2.55420 0.30049 -1.69503 2.33444 0.05179 -2.20192 -0.18212 1.66343 2.07103 -2.36661 -1.79830 0.04724 -1.01701 2.86886 0.74091 2.86698 0.94323 1.09454 -0.82921 0.29707 -1.44908 2.17347 0.42732 1.02846 -0.76225 2.00048 0.14822 -2.09762 0.17032 -1.68194 2.35540 -1.70969 1.97123 -0.01961 0.01510 -2.58717 1.70518 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00018 0.00040 -0.00022 0.00000 -0.00004 -0.00006 0.00000 0.00002 0.00001 -0.00025 0.00001 0.00001 -0.00010 -0.00011 0.00011 0.00003 -0.00019 -0.00017 0.00004 -0.00001 0.00003 -0.00003 0.00004 0.00003 -0.00002 0.00021 0.00001 -0.00001 0.00013 0.00001 0.00018 -0.00077 0.00068 -0.00001 -0.00001 0.00014 -0.00045 -0.00064 0.00023 0.00005 -0.00004 0.00037 0.00015 -0.00009 0.00006 -0.00057 -0.00018 0.00004 -0.00001 0.00018 0.00003 -0.00004 0.00001 0.00007 -0.00006 -0.00017 -0.00002 -0.00049 -0.00001 0.00030 0.00006 0.00019 -0.00050 0.00018 -0.00005 -0.00004 -0.00006 -0.00013 -0.00028 0.00014 0.00008 0.00044 -0.00025 0.00001 0.00002 -0.00008 -0.00014 0.00016 -0.00026 0.00000 0.00028 0.00028 0.00005 -0.00013 -0.00022 0.00024 0.00001 -0.00012 -0.00058 0.00065 0.00020 0.00010 -0.00036 -0.00104 -0.00095 -0.00010 -0.00001 -0.00011 -0.00002 -0.00009 -0.00006 0.00049 0.00052 -0.00010 -0.00007 0.00043 0.00029 0.00038 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-0.00004 0.00011 0.00019 0.00006 -0.00002 -0.00029 -0.00009 0.00015 0.00009 0.00006 0.00002 -0.00003 -0.00001 0.00015 -0.00002 0.00004 -0.00027 -0.00027 0.00010 0.00010 -0.00001 -0.00001 -0.00008 -0.00013 0.00018 0.00013 0.00004 -0.00001 -0.00027 -0.00016 0.00003 0.00013 -0.00011 -0.00001 -0.00025 -0.00025 -0.00023 -0.00023 0.00016 0.00012 0.00013 0.00004 0.00001 0.00001 0.00012 0.00012 -0.00004 -0.00004 0.00000 0.00001 -0.00007 -0.00008 -0.00029 -0.00030 -0.00000 -0.00001 0.00010 0.00018 0.00004 0.00013 0.00012 0.00028 0.00027 0.00003 -0.00004 0.00005 -0.00003 0.00005 0.00003 0.00003 0.00011 0.00011 -0.00000 0.00007 0.00008 -0.00013 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00001 -0.00001 -0.00004 0.00021 -0.00005 0.00000 -0.00002 0.00023 -0.00001 0.00002 0.00002 -0.00015 0.00001 -0.00000 -0.00000 -0.00013 0.00020 0.00004 -0.00013 -0.00021 0.00003 -0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00001 0.00017 -0.00015 0.00039 -0.00097 0.00076 0.00012 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0.00003 1.85888 1.82327 3.44062 3.50440 3.36362 1.82340 1.84673 3.37758 1.85941 1.85045 1.84862 3.30610 1.82323 1.86995 3.49937 3.49752 3.31338 1.85572 3.39980 3.40122 1.86615 1.82395 1.84768 1.84891 3.33773 1.85955 1.84874 3.49103 1.82363 1.86688 1.85915 1.95378 1.69945 2.17754 2.13784 1.57687 1.81187 1.84008 1.84841 2.13965 1.74819 1.60921 1.86196 2.26764 1.74698 1.83593 1.69906 1.84450 1.93205 1.83718 1.74534 1.82361 2.08298 1.85426 1.81216 1.71828 1.74608 2.88859 1.71117 1.72480 1.83223 1.85046 2.11983 1.66236 2.14413 1.72134 1.85319 3.03892 2.89192 3.07031 2.92634 2.92557 3.09741 3.06588 2.96448 3.05934 2.97400 2.94492 2.91453 3.23419 3.26867 3.14694 3.14787 3.11087 3.10751 2.99714 3.02376 3.05077 3.10525 -1.41116 0.49734 2.56234 -1.81234 0.28372 2.19223 -2.14505 -0.08450 1.63916 -2.58348 0.06208 2.12263 -0.01450 1.71844 1.97783 -2.57243 -1.96766 -0.23472 -2.94525 -0.94314 -1.04232 0.95978 1.40228 -2.27302 -0.33181 -0.48368 2.12421 -2.21777 2.55451 0.30068 -1.69504 2.33432 0.05199 -2.20185 -0.18214 1.66332 2.07006 -2.36766 -1.79835 0.04712 -1.01793 2.86864 0.74017 2.86658 0.94278 1.09439 -0.82941 0.29706 -1.44862 2.17329 0.42761 1.02957 -0.76113 2.00047 0.14797 -2.09738 0.17026 -1.68224 2.35560 -1.70986 1.97131 -0.01947 0.01482 -2.58719 1.70521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001314 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.955121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 7 9 9 9 11 12 13 13 14 15 17 19 19 19 22 22 24 25 25 2 3 8 21 17 15 13 9 17 8 11 16 10 12 20 25 22 14 23 15 16 18 20 21 27 23 24 25 26 27 0.9837 0.9648 1.8207 1.8543 1.78 0.9649 0.9773 1.7872 0.984 0.9792 0.9782 1.7496 0.9648 0.9895 1.8518 1.8509 1.7533 0.982 1.7992 1.8 0.9875 0.9652 0.9777 0.9784 1.7663 0.984 0.9783 1.8474 0.965 0.9879 -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|-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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 8 8 8 11 6 6 6 10 10 12 5 5 14 4 4 14 2 2 6 20 20 21 9 12 12 23 11 11 11 24 24 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 3 8 21 8 21 21 11 16 16 10 12 20 12 20 20 14 23 23 14 16 16 6 18 18 21 27 27 19 23 24 24 24 26 27 26 27 27 106.5113 111.9519 97.3488 124.8198 122.4457 90.3412 103.8138 105.416 105.9305 122.6366 100.1539 92.2012 106.6863 129.8942 100.0836 105.1948 97.355 105.7104 110.7095 105.2607 99.9993 104.4762 119.3449 106.2406 103.8273 98.4412 100.0466 165.522 98.0439 98.8501 104.9801 106.0111 121.4507 95.2348 122.878 98.6138 106.1842 -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|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 7 9 13 7 1 13 22 19 1 9 1 7 9 13 7 1 13 22 2 6 8 11 12 14 16 21 23 24 27 2 6 8 11 12 14 16 21 23 24 17 17 7 25 22 15 15 19 22 25 25 17 17 7 25 22 15 15 19 22 25 4 4 5 2 1 1 5 6 1 2 5 4 4 5 2 1 1 5 6 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.1071 -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|-DE/DX = 0.0|-DE/DX = 0.0 165.6921 175.9342 167.6759 167.6244 177.4673 175.639 169.8606 175.2758 170.3932 168.7371 167.0148 185.3015 187.2876 180.3009 180.3402 178.2225 178.0461 171.7316 173.2527 174.7836 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 21 21 3 3 8 8 21 21 2 2 3 3 8 8 8 8 11 11 8 8 8 16 16 16 10 10 12 12 20 20 6 6 10 10 20 20 6 10 12 5 5 23 23 5 5 14 14 21 27 20 20 20 21 21 21 12 12 12 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 15 15 15 15 22 22 22 22 20 20 25 25 25 25 25 25 25 25 25 25 25 11 16 11 16 11 16 6 18 6 18 6 18 20 27 20 27 20 27 4 14 4 14 24 26 27 24 26 27 2 18 2 18 2 18 23 24 23 24 23 24 19 19 19 4 16 4 16 12 24 12 24 9 9 11 24 26 11 24 26 11 26 27 11 26 -80.8315 28.5444 146.7679 -103.8563 16.251 125.6269 -122.8383 -4.7796 93.9121 -148.0292 3.5607 121.6194 -0.8105 98.4718 113.2914 -147.4263 -112.7266 -13.4443 -168.7611 -54.0408 -59.7295 54.9908 80.3239 -130.2355 -19.0169 -27.7271 121.7135 -127.0678 146.345 17.2169 -97.1181 133.7538 2.9676 -126.1605 -10.4348 95.3072 118.6613 -135.5967 -103.0352 2.7069 -58.2702 164.3736 42.4508 164.2659 54.043 62.7127 -47.5103 17.0208 -83.0261 124.5308 24.4838 58.9267 -43.6736 114.6192 8.4926 -120.1848 9.7583 -96.3683 134.9544 -97.9579 112.9431 -1.1235 0.8651 -148.2339 -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|-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|-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|-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) -0.0262042409 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 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9039,-.7385,-.9791;1.1869,-.8633,-1.6427;2.7069,-1.0611,-1.3992;-.8408,-1.8404,3.24;-.9616,-1.6601,-.3543;-.5102,.0094,-2.5924;1.6693,-.7549,1.8443;1.7438,-.867,.8801;-1.057,1.5497,-1.9396;-1.6476,2.1221,-2.4387;1.2524,.1217,1.9394;-1.511,1.3676,-1.0769;-1.6896,-1.7163,.2719;-1.2565,-1.9766,1.1165;-.3761,-2.348,2.5674;.41,-1.7942,2.3428;-.0745,-.8338,-2.8427;-.7337,-1.5131,-2.6705;1.449,2.0627,-.7568;.6113,2.0603,-1.2546;1.7621,1.144,-.8493;-2.0912,.9901,.4632;-2.0025,.0117,.4384;-1.3295,1.2865,.9941;.3487,1.7096,1.6949;.4871,2.47,2.268;.7814,1.936,.8369; 0.000000 0.984898 0.000000 0.961977 1.552054 0.000000 5.152471 5.376510 5.891961 0.000000 3.074245 2.628915 3.861194 3.600803 0.000000 2.998323 2.131595 3.594402 6.127552 2.828436 0.000000 2.833240 3.521938 3.419226 3.070192 3.546095 5.001862 0.000000 1.870506 2.583541 2.482042 3.632662 3.077626 4.231594 0.973600 0.000000 3.863323 3.308426 4.612530 6.194134 3.581229 1.759941 5.202124 4.651378 0.000000 4.788203 4.192946 5.493241 6.971320 4.372701 2.404308 6.133805 5.608085 0.962081 0.000000 3.111637 3.715675 3.828997 3.149998 3.652092 4.863759 0.975398 1.530107 4.734873 5.619542 0.000000 4.013317 3.546218 4.877843 5.419932 3.160862 2.267749 4.811743 4.406435 0.991732 1.562812 4.276272 0.000000 3.928699 3.559207 4.748849 3.089586 0.961904 3.545852 3.831329 3.588805 3.994728 4.699204 3.848971 3.370726 0.000000 3.989091 3.850102 4.782869 2.168051 1.533106 4.272822 3.253047 3.207615 4.670605 5.439844 3.372640 4.007446 0.984256 0.000000 4.512977 4.729993 5.186083 0.962201 3.058157 5.674376 2.691509 3.087780 5.997386 6.830763 3.024216 5.326766 2.719146 1.737261 0.000000 3.792282 4.165879 4.451507 1.539929 3.028751 5.334357 1.707162 2.185924 5.627845 6.514123 2.131511 5.038004 2.950079 2.077035 0.987438 0.000000 2.719649 1.741328 3.141997 6.212867 2.768060 0.981559 5.001587 4.143290 2.731589 3.372671 5.053974 3.166610 3.617775 4.287064 5.626166 5.295929 0.000000 3.227652 2.273178 3.695722 5.920493 2.332039 1.540832 5.170379 4.377436 3.165343 3.755495 5.279057 3.382625 3.100439 3.850938 5.316084 5.149748 0.962109 0.000000 2.846583 3.068365 3.428304 6.037469 4.453353 3.379884 3.841039 3.368887 2.818187 3.524404 3.327994 3.057308 5.018989 5.210095 5.816832 5.055979 3.880940 4.605722 0.000000 3.095107 3.004847 3.762377 6.125694 4.138339 2.693232 4.318301 3.795778 1.874382 2.551270 3.790800 2.239551 4.678369 5.040551 5.917351 5.276217 3.371663 4.072220 0.974388 0.000000 1.892272 2.233693 2.461226 5.692373 3.940347 3.080356 3.297013 2.652391 3.049649 3.887011 3.013587 3.288555 4.620887 4.765951 5.332881 4.544302 3.355338 4.074992 0.974985 1.525762 0.000000 4.585759 4.314636 5.540584 4.157538 2.994643 3.577406 4.369604 4.281276 2.675166 3.146341 3.756648 1.688568 2.742735 3.150351 4.302491 4.188169 4.280514 4.234287 3.895114 3.376348 4.073565 0.000000 4.222854 3.907606 5.167866 3.553634 2.122918 3.378261 4.005789 3.873226 2.985752 3.585768 3.586011 2.091998 1.763982 2.229255 3.570094 3.564817 3.898457 3.687868 4.189084 3.727637 4.136734 0.982745 0.000000 4.295301 4.231701 5.247148 3.880756 3.261359 3.894243 3.726022 3.754448 2.958108 3.547336 2.986053 2.080559 3.109451 3.266273 4.073556 3.786279 4.559851 4.650016 3.374664 3.069546 3.602283 0.974602 1.545024 0.000000 3.944876 4.296736 4.776128 4.050183 4.155827 4.691354 2.799989 3.041176 3.900175 4.608935 1.843245 3.355360 4.232808 4.061912 4.213094 3.563718 5.218993 5.532993 2.710399 2.981825 2.964875 2.826254 3.160693 1.867218 0.000000 4.779703 5.185982 5.553807 4.613769 5.102268 5.538270 3.460774 3.826338 4.575559 5.179935 2.491535 4.049263 5.123300 4.913083 4.903803 4.265558 6.111485 6.461006 3.200128 3.548519 3.619612 3.477801 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0.7778508 0.6517060 0.5968084 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= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 1.27769884e+00 3.70226121e-01 -2.11091627e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000527872 0.001560612 0.003642211 -0.000831553 -0.000431525 -0.001392158 0.002679089 -0.001065809 -0.001060442 -0.001771532 0.000770305 0.003088862 0.002939712 -0.000117194 -0.003862967 -0.000801514 0.002393266 0.000579934 0.001582751 -0.001970667 0.002087471 0.000977285 0.000066598 -0.004083778 0.002349282 -0.000169220 -0.000378958 -0.001652805 0.001625888 -0.001798577 -0.001347980 0.003060131 0.000171896 -0.000661374 0.000417078 0.000332086 -0.003407480 0.000126485 -0.000360585 0.000428071 -0.001201126 0.001621217 -0.000760291 -0.002666755 -0.000252309 0.001765588 0.001000939 -0.000222988 0.001781346 -0.000112923 -0.000502149 -0.002030198 -0.002834794 -0.000151107 0.001459063 0.002023673 0.000764133 -0.002857324 -0.000065392 -0.002082254 0.001334166 -0.003308839 -0.000179099 -0.002422228 0.000679434 0.000020737 -0.000273247 -0.001492568 0.000326152 0.002498921 0.001098400 0.002055988 -0.001522769 -0.002132818 0.000422944 0.000199633 0.002068023 0.002133651 0.000873259 0.000678798 -0.000919910 0.004083778 0.001722884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329949244248 -688.329949629960 -0.000000385712 -688.329949630495 -0.000000000535 -688.329949634585 -0.000000004090 -688.329949634671 -0.000000000086 -688.329949635 5 6.859629448049e+02 -2.849275146655e+03 8.640757599874e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT36784S Sat Oct 1 00:28:22 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.756225 0.400767 0.334160 0.312566 0.298972 0.411954 -0.719248 0.378867 -0.794890 0.345635 0.353264 0.435801 -0.733878 0.434600 -0.756107 0.423550 -0.693681 0.306509 -0.700816 0.362452 0.359203 -0.788284 0.413567 0.379734 -0.758673 0.342826 0.407375 -0.00000 -19.13275 -19.13032 -19.12973 -19.12817 -19.11984 -19.11602 -19.11374 -19.11213 -19.11065 -1.03082 -1.02084 -1.01917 -1.01347 -1.01040 -1.00242 -1.00061 -0.99234 -0.98798 -0.55075 -0.54269 -0.53929 -0.53200 -0.52873 -0.52417 -0.52342 -0.52130 -0.51850 -0.44188 -0.42771 -0.41791 -0.41096 -0.40183 -0.39150 -0.38642 -0.38430 -0.36707 -0.33427 -0.32864 -0.32765 -0.32609 -0.32017 -0.31852 -0.31717 -0.31498 -0.31123 0.00462 0.04172 0.04657 0.05131 0.07406 0.08691 0.09478 0.10146 0.10511 0.11740 0.12410 0.13348 0.13960 0.14158 0.14680 0.15372 0.15754 0.16861 0.17986 0.18334 0.18699 0.19807 0.20546 0.20852 0.21876 0.21908 0.22536 0.23591 0.23857 0.24349 0.24946 0.25288 0.25966 0.26251 0.26722 0.27187 0.27936 0.28118 0.28594 0.28875 0.29152 0.29936 0.30193 0.31498 0.32138 0.34759 0.37633 0.41363 0.43691 0.45991 0.46941 0.47790 0.48950 0.50419 0.52455 0.52768 0.53603 0.54888 0.56107 0.56331 0.57898 0.58386 0.58735 0.59054 0.60969 0.62054 0.63148 0.64654 0.65956 0.66702 0.67252 0.68878 0.92468 0.94580 0.96055 0.96910 0.97826 0.98307 0.98866 1.00351 1.00813 1.02507 1.03572 1.04296 1.04550 1.04982 1.05825 1.06646 1.07573 1.07937 1.08194 1.09461 1.10840 1.11140 1.12052 1.12319 1.13937 1.15746 1.17706 1.20169 1.24039 1.25518 1.26899 1.28173 1.28544 1.29101 1.30275 1.31522 1.32546 1.34411 1.35185 1.36493 1.37666 1.39023 1.40108 1.41469 1.42932 1.44319 1.45292 1.47789 1.48503 1.49823 1.50626 1.51948 1.54198 1.56166 1.56926 1.58428 1.60261 1.61629 1.64344 1.65230 1.66587 1.68906 1.71009 1.71539 1.74612 1.75915 1.78030 1.79611 1.80611 1.81868 1.84753 1.85576 2.03012 2.03488 2.04352 2.04695 2.05350 2.20067 2.23305 2.26224 2.26856 2.31229 2.32040 2.33269 2.35836 2.37571 2.38095 2.40525 2.44528 2.46638 2.54537 2.55219 2.56676 2.57333 2.59292 2.67427 2.68292 2.69580 2.70987 2.73107 2.74318 2.76564 2.78424 2.79934 2.80690 2.81845 2.83587 2.86150 3.06619 3.07416 3.08054 3.08939 3.09119 3.10573 3.10815 3.11813 3.11960 3.13244 3.14388 3.15407 3.15500 3.16314 3.16478 3.17306 3.19365 3.20968 3.28029 3.30483 3.31197 3.32339 3.33407 3.34410 3.35368 3.36292 3.39921 3.68673 3.70276 3.70822 3.71391 3.71860 3.72513 3.73538 3.75107 3.76514 3.90401 3.90751 3.91284 3.92147 3.93670 3.94172 3.95113 3.96084 3.97019 5.00683 5.01313 5.02297 5.02971 5.03068 5.04590 5.05467 5.05811 5.07459 5.35549 5.38505 5.41430 5.42984 5.44796 5.47387 5.47684 5.48920 5.52117 5.64451 5.65589 5.66296 5.67279 5.68417 5.70408 5.72945 5.74695 5.76609 49.87967 49.91316 49.91765 49.91975 49.92506 49.93160 49.94013 49.94892 49.97412 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.753624 0.395123 0.357471 0.316867 0.369301 0.396528 -0.737699 0.376997 -0.772689 0.359162 0.362086 0.406861 -0.791224 0.417612 -0.757440 0.417160 -0.721299 0.350503 -0.727981 0.373466 0.372827 -0.782657 0.395226 0.387703 -0.749938 0.346104 0.393552 -0.00000 2.10266459e+00 1.50186535e-01 1.31984974e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3444 0.3817 3.3547 6.3216 -64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723 -4.3523 -11.1618 15.5142 -11.4388 10.0255 -10.4723 34.9457 9.0211 57.0126 34.0764 -43.5541 -31.4903 8.8087 32.9501 14.3255 -10.6021 -1092.2956 -981.2084 -523.4729 -116.4232 104.7296 -68.6547 -65.1735 43.2207 -85.8493 -385.4468 -288.2813 -176.0463 7.7321 12.6163 -1.4928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3299496 8.031E-9 1.318E-5 -10.2234529,-5.6843815,15.9078344,-5.6322573,-0.048547,8.2476609 C01 [X(H18O9)] 0.7404814 0.7425611 -2.2552268 -0.000020698 0.000020130 -0.000051182 0.000006923 -0.000014080 0.000023725 0.000008158 -0.000004698 0.000023040 -0.000001627 0.000000409 -0.000001221 0.000003339 0.000012544 -0.000014125 0.000009408 -0.000016406 -0.000004366 0.000010972 -0.000006087 -0.000006467 0.000010487 -0.000003682 0.000013776 -0.000012049 0.000014532 0.000026351 -0.000002445 -0.000007323 -0.000001837 -0.000008547 0.000003184 -0.000001636 0.000001067 0.000014444 -0.000019931 -0.000006058 -0.000008039 0.000011557 0.000000457 -0.000010427 0.000013221 0.000000048 0.000012869 -0.000007326 -0.000017592 -0.000005904 0.000011216 -0.000006874 0.000014817 -0.000005428 0.000006163 -0.000008772 0.000004578 -0.000021799 -0.000014955 0.000011655 0.000028490 -0.000007165 -0.000024229 0.000006261 0.000009959 0.000004332 -0.000016838 -0.000002501 0.000007555 0.000006843 0.000007991 -0.000012847 0.000018732 0.000003875 0.000004308 -0.000016303 -0.000019954 0.000003017 -0.000000379 0.000010233 -0.000002810 0.000013860 0.000005004 -0.000004928 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1414,-.6841,-.8909;1.3306,-.9505,-1.3799;2.8861,-1.084,-1.3562;-.6911,-2.3748,3.0886;-1.4015,-1.5424,-.5834;-.6174,-.1755,-2.1653;1.6709,-.6556,1.8625;1.8954,-.7323,.9125;-1.0729,1.5385,-1.9446;-1.6531,2.0058,-2.5576;1.233,.2165,1.9294;-1.5567,1.4809,-1.0834;-1.9779,-1.5903,.2043;-1.4065,-1.9446,.9201;-.2997,-2.5184,2.2184;.4182,-1.8446,2.1419;-.3182,-1.1035,-2.0329;-.4532,-1.5535,-2.876;1.4615,2.0486,-.8456;.6187,1.984,-1.337;1.8312,1.1441,-.8955;-2.122,1.1618,.5453;-2.0997,.1787,.5087;-1.315,1.4149,1.037;.3727,1.8332,1.6612;.5485,2.5967,2.2246;.8076,2.0242,.795; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF60 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1414,-.6841,-.8909;1.3306,-.9505,-1.3799;2.8861,-1.084,-1.3562;-.6911,-2.3748,3.0886;-1.4015,-1.5424,-.5834;-.6174,-.1755,-2.1653;1.6709,-.6556,1.8625;1.8954,-.7323,.9125;-1.0729,1.5385,-1.9446;-1.6531,2.0058,-2.5576;1.233,.2165,1.9294;-1.5567,1.4809,-1.0834;-1.9779,-1.5903,.2043;-1.4065,-1.9446,.9201;-.2997,-2.5184,2.2184;.4182,-1.8446,2.1419;-.3182,-1.1035,-2.0329;-.4532,-1.5535,-2.8761;1.4615,2.0486,-.8456;.6187,1.984,-1.337;1.8312,1.1441,-.8955;-2.122,1.1618,.5453;-2.0997,.1787,.5087;-1.315,1.4149,1.037;.3727,1.8332,1.6612;.5485,2.5967,2.2246;.8076,2.0242,.795; Optimization 9Agua-solo CONF60 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 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-solo/water/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 7 9 9 9 11 12 13 13 14 15 17 19 19 19 22 22 24 25 25 2 3 8 21 17 15 13 9 17 8 11 16 10 12 20 25 22 14 23 15 16 18 20 21 27 23 24 25 26 27 0.9837 0.9648 1.8207 1.8543 1.78 0.9649 0.9773 1.7872 0.984 0.9792 0.9782 1.7496 0.9648 0.9895 1.8518 1.8509 1.7533 0.982 1.7992 1.8 0.9875 0.9652 0.9777 0.9784 1.7663 0.984 0.9783 1.8474 0.965 0.9879 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|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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 8 8 8 11 6 6 6 10 10 12 5 5 14 4 4 14 2 2 6 20 20 21 9 12 12 23 11 11 11 24 24 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 3 8 21 8 21 21 11 16 16 10 12 20 12 20 20 14 23 23 14 16 16 6 18 18 21 27 27 19 23 24 24 24 26 27 26 27 27 106.5113 111.9519 97.3488 124.8198 122.4457 90.3412 103.8138 105.416 105.9305 122.6366 100.1539 92.2012 106.6863 129.8942 100.0836 105.1948 97.355 105.7104 110.7095 105.2607 99.9993 104.4762 119.3449 106.2406 103.8273 98.4412 100.0466 165.522 98.0439 98.8501 104.9801 106.0111 121.4507 95.2348 122.878 98.6138 106.1842 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|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 1 7 9 13 7 1 13 22 19 1 9 1 7 9 13 7 1 13 22 19 2 6 8 11 12 14 16 21 23 24 27 2 6 8 11 12 14 16 21 23 24 27 17 17 7 25 22 15 15 19 22 25 25 17 17 7 25 22 15 15 19 22 25 25 4 4 5 2 1 1 5 6 1 2 5 4 4 5 2 1 1 5 6 1 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.1071 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6921 175.9342 167.6759 167.6244 177.4673 175.639 169.8606 175.2758 170.3932 168.7371 167.0148 185.3015 187.2876 180.3009 180.3402 178.2225 178.0461 171.7316 173.2527 174.7836 177.9148 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 21 21 3 3 8 8 21 21 2 2 3 3 8 8 8 8 11 11 8 8 8 16 16 16 10 10 12 12 20 20 6 6 10 10 20 20 6 10 12 5 5 23 23 5 5 14 14 21 27 20 20 20 21 21 21 12 12 12 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 15 15 15 15 22 22 22 22 20 20 25 25 25 25 25 25 25 25 25 25 25 25 11 16 11 16 11 16 6 18 6 18 6 18 20 27 20 27 20 27 4 14 4 14 24 26 27 24 26 27 2 18 2 18 2 18 23 24 23 24 23 24 19 19 19 4 16 4 16 12 24 12 24 9 9 11 24 26 11 24 26 11 26 27 11 26 27 -80.8315 28.5444 146.7679 -103.8563 16.251 125.6269 -122.8383 -4.7796 93.9121 -148.0292 3.5607 121.6194 -0.8105 98.4718 113.2914 -147.4263 -112.7266 -13.4443 -168.7611 -54.0408 -59.7295 54.9908 80.3239 -130.2355 -19.0169 -27.7271 121.7135 -127.0678 146.345 17.2169 -97.1181 133.7538 2.9676 -126.1605 -10.4348 95.3072 118.6613 -135.5967 -103.0352 2.7069 -58.2702 164.3736 42.4508 164.2659 54.043 62.7127 -47.5103 17.0208 -83.0261 124.5308 24.4838 58.9267 -43.6736 114.6192 8.4926 -120.1848 9.7583 -96.3683 134.9544 -97.9579 112.9431 -1.1235 0.8651 -148.2339 97.6994 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|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|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|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. 0.00023 0.00073 0.00080 0.00099 0.00126 0.00177 0.00195 0.00227 0.00277 0.00285 0.00310 0.00373 0.00426 0.00498 0.00533 0.00553 0.00606 0.00661 0.00690 0.00805 0.00821 0.00862 0.00887 0.00927 0.00956 0.00993 0.01039 0.01070 0.01135 0.01181 0.01247 0.01321 0.01326 0.01354 0.01396 0.01463 0.01499 0.01565 0.01637 0.01667 0.01709 0.01830 0.01901 0.01952 0.02038 0.02458 0.03745 0.03898 0.04129 0.04550 0.04710 0.04913 0.05542 0.05847 0.06615 0.07525 0.17149 0.36867 0.40432 0.40807 0.42691 0.43434 0.43733 0.44549 0.44679 0.45481 0.46274 0.46958 0.47285 0.48081 0.52702 0.52734 0.52765 0.52798 0.52855 Angle between quadratic step and forces= 70.42 degrees. 1 2 3 0.00124018 0.00000297 0.00000000 0.00000785 0.00000232 0.00000232 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85889 1.82327 3.44066 3.50419 3.36367 1.82340 1.84675 3.37735 1.85942 1.85044 1.84860 3.30625 1.82322 1.86995 3.49937 3.49765 3.31318 1.85568 3.39994 3.40143 1.86613 1.82395 1.84766 1.84895 3.33774 1.85952 1.84875 3.49099 1.82362 1.86687 1.85897 1.95393 1.69906 2.17852 2.13708 1.57675 1.81189 1.83986 1.84884 2.14041 1.74802 1.60921 1.86203 2.26708 1.74679 1.83600 1.69917 1.84500 1.93224 1.83714 1.74532 1.82345 2.08296 1.85425 1.81213 1.71812 1.74614 2.88890 1.71119 1.72526 1.83225 1.85024 2.11972 1.66216 2.14462 1.72114 1.85326 3.03874 2.89187 3.07063 2.92650 2.92560 3.09739 3.06548 2.96463 3.05914 2.97392 2.94502 2.91496 3.23412 3.26879 3.14684 3.14753 3.11057 3.10749 2.99728 3.02383 3.05055 3.10520 -1.41078 0.49819 2.56158 -1.81263 0.28363 2.19260 -2.14393 -0.08342 1.63908 -2.58360 0.06215 2.12266 -0.01415 1.71866 1.97731 -2.57307 -1.96745 -0.23465 -2.94544 -0.94319 -1.04248 0.95977 1.40192 -2.27304 -0.33191 -0.48393 2.12430 -2.21775 2.55420 0.30049 -1.69503 2.33444 0.05179 -2.20192 -0.18212 1.66343 2.07103 -2.36661 -1.79830 0.04724 -1.01701 2.86886 0.74091 2.86698 0.94323 1.09454 -0.82921 0.29707 -1.44908 2.17347 0.42732 1.02846 -0.76225 2.00048 0.14822 -2.09762 0.17032 -1.68194 2.35540 -1.70969 1.97123 -0.01961 0.01510 -2.58717 1.70518 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00070 -0.00077 0.00031 -0.00000 0.00004 0.00105 -0.00004 0.00002 0.00001 0.00064 -0.00000 -0.00011 0.00111 0.00004 0.00099 0.00004 0.00060 -0.00057 -0.00006 0.00000 -0.00009 -0.00004 -0.00034 -0.00004 0.00009 -0.00125 0.00002 0.00005 0.00020 -0.00189 0.00084 -0.00364 0.00425 0.00137 -0.00014 0.00085 -0.00100 -0.00211 0.00014 -0.00181 -0.00007 0.00269 0.00127 -0.00005 -0.00072 0.00004 0.00029 0.00003 0.00063 0.00044 -0.00084 0.00006 0.00017 0.00096 0.00005 -0.00097 -0.00034 -0.00075 -0.00012 0.00107 0.00034 0.00043 -0.00166 0.00036 -0.00011 0.00105 0.00009 -0.00030 -0.00009 -0.00047 -0.00046 -0.00002 -0.00080 0.00011 0.00035 0.00052 -0.00132 -0.00075 0.00088 -0.00002 0.00026 0.00016 -0.00007 -0.00090 0.00073 0.00044 0.00009 -0.00134 -0.00243 0.00493 0.00383 -0.00006 -0.00115 -0.00473 -0.00517 0.00174 0.00130 0.00035 -0.00009 -0.00251 -0.00164 0.00017 0.00103 -0.00068 0.00018 -0.00083 -0.00022 -0.00102 -0.00041 0.00112 0.00029 0.00057 0.00048 -0.00035 -0.00008 0.00071 0.00109 -0.00053 -0.00016 0.00059 0.00096 -0.00144 -0.00173 -0.00405 -0.00434 0.00032 0.00002 -0.00941 -0.00628 -0.00952 -0.00084 -0.00126 0.00003 -0.00039 0.00073 0.00155 0.00046 0.00128 0.01091 0.01056 -0.00033 -0.00148 0.00028 -0.00069 -0.00185 -0.00008 -0.00054 -0.00023 0.00019 -0.00100 -0.00068 -0.00027 -0.00005 -0.00001 0.00070 -0.00078 0.00031 -0.00000 0.00004 0.00105 -0.00004 0.00002 0.00001 0.00064 -0.00000 -0.00012 0.00111 0.00004 0.00099 0.00004 0.00060 -0.00057 -0.00006 0.00000 -0.00009 -0.00004 -0.00034 -0.00004 0.00009 -0.00125 0.00002 0.00005 0.00018 -0.00190 0.00084 -0.00364 0.00426 0.00137 -0.00014 0.00085 -0.00100 -0.00210 0.00013 -0.00181 -0.00008 0.00268 0.00127 -0.00005 -0.00072 0.00004 0.00029 0.00003 0.00063 0.00044 -0.00084 0.00006 0.00016 0.00096 0.00005 -0.00097 -0.00034 -0.00075 -0.00012 0.00107 0.00034 0.00043 -0.00166 0.00036 -0.00011 0.00105 0.00009 -0.00031 -0.00009 -0.00047 -0.00046 -0.00002 -0.00081 0.00011 0.00035 0.00052 -0.00132 -0.00075 0.00087 -0.00002 0.00026 0.00016 -0.00007 -0.00090 0.00073 0.00043 0.00009 -0.00134 -0.00243 0.00492 0.00383 -0.00006 -0.00115 -0.00473 -0.00517 0.00174 0.00130 0.00035 -0.00009 -0.00251 -0.00164 0.00017 0.00103 -0.00068 0.00018 -0.00083 -0.00022 -0.00102 -0.00041 0.00112 0.00029 0.00057 0.00048 -0.00035 -0.00008 0.00071 0.00109 -0.00053 -0.00016 0.00059 0.00096 -0.00144 -0.00173 -0.00405 -0.00434 0.00032 0.00003 -0.00941 -0.00627 -0.00952 -0.00084 -0.00126 0.00003 -0.00039 0.00073 0.00155 0.00046 0.00128 0.01091 0.01056 -0.00033 -0.00149 0.00028 -0.00069 -0.00185 -0.00008 -0.00055 -0.00023 0.00019 -0.00100 -0.00069 -0.00027 1.85884 1.82326 3.44136 3.50342 3.36398 1.82339 1.84679 3.37840 1.85938 1.85045 1.84861 3.30689 1.82322 1.86984 3.50048 3.49769 3.31416 1.85572 3.40053 3.40087 1.86606 1.82395 1.84757 1.84891 3.33741 1.85948 1.84885 3.48974 1.82364 1.86692 1.85916 1.95203 1.69990 2.17487 2.14134 1.57812 1.81175 1.84071 1.84784 2.13831 1.74815 1.60740 1.86195 2.26977 1.74805 1.83595 1.69845 1.84504 1.93254 1.83718 1.74595 1.82390 2.08212 1.85431 1.81229 1.71908 1.74619 2.88793 1.71085 1.72451 1.83213 1.85132 2.12005 1.66259 2.14296 1.72150 1.85315 3.03979 2.89196 3.07033 2.92641 2.92513 3.09693 3.06546 2.96382 3.05925 2.97428 2.94553 2.91364 3.23338 3.26966 3.14682 3.14779 3.11073 3.10742 2.99638 3.02456 3.05098 3.10529 -1.41211 0.49576 2.56650 -1.80881 0.28357 2.19145 -2.14867 -0.08859 1.64081 -2.58230 0.06250 2.12257 -0.01666 1.71701 1.97747 -2.57204 -1.96813 -0.23447 -2.94627 -0.94341 -1.04349 0.95936 1.40304 -2.27275 -0.33134 -0.48345 2.12395 -2.21783 2.55492 0.30158 -1.69556 2.33429 0.05239 -2.20095 -0.18356 1.66169 2.06698 -2.37095 -1.79798 0.04727 -1.02642 2.86259 0.73138 2.86614 0.94197 1.09457 -0.82960 0.29780 -1.44753 2.17393 0.42860 1.03938 -0.75169 2.00015 0.14674 -2.09734 0.16962 -1.68379 2.35532 -1.71023 1.97100 -0.01942 0.01409 -2.58786 1.70490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.004249 0.001240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733217e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.9224177916 27 27 27 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) -0.0258858367 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983683 0.000000 0.964833 1.561412 0.000000 5.168940 5.107182 5.849669 0.000000 3.658383 2.906729 4.380753 3.831620 0.000000 3.081253 2.238784 3.708705 5.696152 2.232856 0.000000 2.793475 3.273570 3.467027 3.168248 4.026020 4.657326 0.000000 1.820719 2.371015 2.500410 3.758051 3.709909 4.012121 0.979209 0.000000 4.047505 3.505834 4.785100 6.386941 3.384204 1.787217 5.180454 4.704287 0.000000 4.940902 4.362282 5.620925 7.210771 4.068238 2.446399 6.137629 5.668428 0.964806 0.000000 3.096848 3.510440 3.901174 3.429415 4.043364 4.510507 0.978237 1.540528 4.698160 5.627145 0.000000 4.289629 3.786357 5.137299 5.746406 3.068299 2.190177 4.864248 4.560587 0.989536 1.567892 4.296279 0.000000 4.357704 3.723588 5.133218 3.254262 0.977259 3.077006 4.115460 4.029861 3.902146 4.546013 4.068227 3.356814 0.000000 4.178088 3.710781 4.934434 2.323627 1.556400 3.643111 3.466986 3.517384 4.522150 5.268876 3.557533 3.971206 0.981985 0.000000 4.357924 4.250173 4.998465 0.964900 3.164935 4.980688 2.734929 3.116701 5.864050 6.716458 3.148426 5.336325 2.781021 1.799960 0.000000 3.676169 3.746345 4.348079 1.551712 3.290913 4.734006 1.749592 2.220530 5.510782 6.418886 2.226555 5.036080 3.091936 2.198249 0.987511 0.000000 2.744092 1.779980 3.275047 5.290120 1.862070 0.983963 4.396801 3.703137 2.749110 3.424201 4.455211 3.019091 2.827879 3.257655 4.480648 4.303590 0.000000 3.380655 2.404955 3.698813 6.025625 2.481064 1.559164 5.269929 4.532448 3.288229 3.769651 5.391548 3.693180 3.437275 3.933530 5.187297 5.101366 0.965192 0.000000 2.816385 3.049166 3.478944 6.299057 4.600104 3.318191 3.832851 3.318536 2.809132 3.554430 3.333064 3.080367 5.116031 5.223862 5.774731 5.017077 3.809585 4.556774 0.000000 3.104228 3.019894 3.814901 6.348243 4.133317 2.622497 4.279201 3.750763 1.851787 2.579096 3.764368 2.247210 4.679059 4.962796 5.809951 5.176979 3.300682 4.003930 0.977739 0.000000 1.854340 2.207451 2.507830 5.883677 4.214907 3.057765 3.297172 2.606494 3.112925 3.955543 3.032851 3.409873 4.816251 4.829008 5.258431 4.489428 3.311455 4.051985 0.978422 1.539659 0.000000 4.862804 4.482035 5.808619 4.585119 3.017565 3.376367 4.407300 4.456654 2.728046 3.249683 3.750358 1.753258 2.776922 3.209654 4.434389 4.247396 3.877183 4.675864 3.944950 3.424982 4.207650 0.000000 4.548644 4.075349 5.470815 3.893667 2.154580 3.077801 4.092238 4.117455 2.986947 3.597193 3.623068 2.127213 1.799168 2.271143 3.665723 3.619549 3.358177 4.143415 4.244120 3.748989 4.284354 0.984018 0.000000 4.479905 4.293702 5.442506 4.354320 3.373262 3.642971 3.726156 3.864266 2.993994 3.658557 2.953752 2.135135 3.188156 3.362753 4.230527 3.853490 4.093968 4.986635 3.413915 3.114317 3.702253 0.978319 1.556622 0.000000 3.997304 4.232614 4.892002 4.569079 4.424994 4.433675 2.814319 3.075904 3.895908 4.683157 1.850877 3.373295 4.400930 4.241017 4.438365 3.709422 4.769487 5.721755 2.741515 3.012022 3.023038 2.814118 3.190311 1.847350 0.000000 4.796585 5.117306 5.642117 5.196064 5.368374 5.321266 3.459582 3.823370 4.596803 5.297705 2.494169 4.076674 5.291063 5.113397 5.184962 4.444039 5.706927 6.651628 3.249602 3.614566 3.672890 3.465599 3.975401 2.505887 0.965017 0.000000 3.457730 3.721889 4.313694 5.182449 4.415960 3.953851 3.011025 2.965678 3.358214 4.158822 2.176085 3.068152 4.601381 4.546313 4.887457 4.115042 4.364283 5.278838 1.766257 2.140713 2.163312 3.064113 3.455450 2.221561 0.987903 1.561619 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,1.3324,2.0536;.3101,.3657,2.1373;.1819,1.6944,2.9474;-3.8168,-.4029,-.7716;-.6416,-1.9701,.6925;1.4338,-1.3432,1.2268;-1.7562,1.8493,.0769;-1.1473,1.7026,.8295;2.5061,-1.0841,-.1793;3.2751,-1.6391,-.3565;-1.1766,1.7849,-.7085;1.8663,-1.2408,-.9178;-1.222,-2.2294,-.0498;-1.9823,-1.6092,-.0108;-3.3133,-.399,.0515;-2.7868,.4361,.0303;.6761,-1.3532,1.8545;.9476,-1.9073,2.5967;2.0727,1.6838,.0271;2.38,.7571,-.0265;1.4588,1.6829,.789;.503,-1.3019,-2.0184;-.1726,-1.6304,-1.3828;.3303,-.3422,-2.0976;.1733,1.4917,-1.9404;.3209,2.0953,-2.6788;.9121,1.6495,-1.3039; 0.7778508 0.6517060 0.5968084 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= 306 RedAO= T EigKep= 2.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329949634685 -688.329949635 1 6.859629071227e+02 -2.849275153104e+03 8.640758041181e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.85D+01 1.29D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.28D+00 1.41D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.28D-02 1.52D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.57D-05 8.25D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.96D-08 1.99D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.85D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.80D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.245 -0.356 98.059 0.890 -0.515 99.384 92.267 -0.926 90.556 1.066 -0.735 93.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4528.100S Sat Oct 1 00:37:50 2022 -19.13275 -19.13032 -19.12973 -19.12816 -19.11984 -19.11602 -19.11374 -19.11213 -19.11064 -1.03082 -1.02084 -1.01917 -1.01347 -1.01040 -1.00242 -1.00061 -0.99234 -0.98798 -0.55075 -0.54269 -0.53929 -0.53200 -0.52873 -0.52417 -0.52342 -0.52130 -0.51850 -0.44188 -0.42771 -0.41791 -0.41096 -0.40183 -0.39150 -0.38642 -0.38430 -0.36707 -0.33427 -0.32864 -0.32765 -0.32609 -0.32017 -0.31852 -0.31717 -0.31497 -0.31123 0.00462 0.04172 0.04657 0.05131 0.07406 0.08691 0.09478 0.10146 0.10511 0.11740 0.12410 0.13348 0.13960 0.14158 0.14680 0.15372 0.15754 0.16861 0.17986 0.18334 0.18699 0.19807 0.20546 0.20852 0.21876 0.21908 0.22536 0.23591 0.23857 0.24349 0.24946 0.25288 0.25966 0.26251 0.26722 0.27187 0.27936 0.28118 0.28594 0.28875 0.29152 0.29936 0.30193 0.31498 0.32138 0.34759 0.37633 0.41363 0.43691 0.45991 0.46941 0.47790 0.48950 0.50419 0.52455 0.52768 0.53603 0.54888 0.56107 0.56331 0.57898 0.58386 0.58735 0.59054 0.60969 0.62054 0.63148 0.64654 0.65956 0.66702 0.67252 0.68878 0.92468 0.94580 0.96055 0.96910 0.97826 0.98307 0.98866 1.00352 1.00813 1.02507 1.03572 1.04296 1.04550 1.04982 1.05825 1.06646 1.07573 1.07937 1.08194 1.09461 1.10840 1.11140 1.12052 1.12319 1.13937 1.15746 1.17706 1.20169 1.24039 1.25518 1.26899 1.28173 1.28544 1.29101 1.30275 1.31522 1.32546 1.34411 1.35185 1.36493 1.37666 1.39023 1.40108 1.41469 1.42932 1.44319 1.45292 1.47789 1.48503 1.49823 1.50626 1.51948 1.54198 1.56166 1.56926 1.58428 1.60261 1.61629 1.64344 1.65230 1.66587 1.68906 1.71009 1.71539 1.74612 1.75915 1.78030 1.79611 1.80611 1.81868 1.84753 1.85576 2.03012 2.03488 2.04352 2.04695 2.05350 2.20068 2.23305 2.26224 2.26856 2.31229 2.32040 2.33269 2.35836 2.37571 2.38095 2.40525 2.44528 2.46638 2.54537 2.55219 2.56676 2.57333 2.59292 2.67427 2.68292 2.69580 2.70987 2.73107 2.74318 2.76564 2.78424 2.79934 2.80690 2.81845 2.83587 2.86150 3.06619 3.07416 3.08054 3.08939 3.09119 3.10573 3.10815 3.11813 3.11960 3.13244 3.14388 3.15407 3.15500 3.16314 3.16478 3.17306 3.19365 3.20968 3.28029 3.30483 3.31197 3.32339 3.33407 3.34410 3.35368 3.36292 3.39921 3.68673 3.70276 3.70822 3.71391 3.71860 3.72513 3.73538 3.75107 3.76514 3.90402 3.90751 3.91284 3.92147 3.93671 3.94172 3.95113 3.96084 3.97020 5.00683 5.01313 5.02297 5.02971 5.03068 5.04590 5.05467 5.05811 5.07459 5.35549 5.38505 5.41430 5.42984 5.44796 5.47387 5.47684 5.48920 5.52117 5.64451 5.65589 5.66296 5.67279 5.68417 5.70408 5.72945 5.74696 5.76609 49.87968 49.91316 49.91765 49.91975 49.92506 49.93160 49.94013 49.94892 49.97412 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.753624 0.395123 0.357471 0.316867 0.369301 0.396528 -0.737699 0.376997 -0.772688 0.359161 0.362086 0.406861 -0.791224 0.417612 -0.757440 0.417160 -0.721298 0.350503 -0.727981 0.373466 0.372827 -0.782658 0.395226 0.387704 -0.749937 0.346103 0.393552 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.001030 0.001385 -0.006666 -0.004311 -0.023413 0.025733 0.018312 0.000272 -0.010282 -0.00000 2.10266362e+00 1.50186977e-01 1.31985101e+00 1.00245349e+02 -3.55812528e-01 9.80592123e+01 8.89852077e-01 -5.15148529e-01 9.93843064e+01 -10.2940 -0.0006 0.0007 0.0010 5.0738 11.3443 43.2481 49.7198 54.9745 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1786 49.6392 54.8539 61.9490 66.6956 69.7170 77.7448 104.5398 166.3447 169.5527 179.3391 184.8654 191.4825 195.8789 200.2840 208.3062 223.2231 230.5312 232.4108 234.3559 242.7875 244.7993 250.2615 264.6513 282.2112 292.9201 400.5577 422.5552 430.3670 456.1644 501.9342 522.8722 547.9906 557.1209 573.0332 595.2509 625.3943 640.8235 666.8615 692.2931 694.7534 705.8802 710.8405 758.0738 775.3761 815.4730 863.3072 916.9917 1597.7107 1601.5053 1605.6490 1611.7812 1622.9808 1635.4695 1641.3818 1650.0786 1658.6678 3278.7274 3318.1881 3324.3024 3393.2551 3403.7463 3438.6572 3465.5257 3511.2234 3528.2642 3544.2995 3554.3234 3562.7177 3568.2585 3830.3737 3831.1003 3833.1960 3835.1769 3836.2987 5.4584 5.8335 6.2133 6.6997 6.7426 6.7834 6.9024 7.7342 2.3195 2.0961 5.2804 4.3717 3.5428 4.0231 6.2753 3.9162 2.0176 4.0314 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1414,-.6841,-.8909;1.3306,-.9505,-1.3799;2.8861,-1.084,-1.3562;-.6911,-2.3748,3.0886;-1.4015,-1.5424,-.5834;-.6174,-.1755,-2.1653;1.6709,-.6556,1.8625;1.8954,-.7323,.9125;-1.0729,1.5385,-1.9446;-1.6531,2.0058,-2.5576;1.233,.2165,1.9294;-1.5567,1.4809,-1.0834;-1.9779,-1.5903,.2043;-1.4065,-1.9446,.9201;-.2997,-2.5184,2.2184;.4182,-1.8446,2.1419;-.3182,-1.1035,-2.0329;-.4532,-1.5535,-2.876;1.4615,2.0486,-.8456;.6187,1.984,-1.337;1.8312,1.1441,-.8955;-2.122,1.1618,.5453;-2.0997,.1787,.5087;-1.315,1.4149,1.037;.3727,1.8332,1.6612;.5485,2.5967,2.2246;.8076,2.0242,.795; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1414,-.6841,-.8909;1.3306,-.9505,-1.3799;2.8861,-1.084,-1.3562;-.6911,-2.3748,3.0886;-1.4015,-1.5424,-.5834;-.6174,-.1755,-2.1653;1.6709,-.6556,1.8625;1.8954,-.7323,.9125;-1.0729,1.5385,-1.9446;-1.6531,2.0058,-2.5576;1.233,.2165,1.9294;-1.5567,1.4809,-1.0834;-1.9779,-1.5903,.2043;-1.4065,-1.9446,.9201;-.2997,-2.5184,2.2184;.4182,-1.8446,2.1419;-.3182,-1.1035,-2.0329;-.4532,-1.5535,-2.8761;1.4615,2.0486,-.8456;.6187,1.984,-1.337;1.8312,1.1441,-.8955;-2.122,1.1618,.5453;-2.0997,.1787,.5087;-1.315,1.4149,1.037;.3727,1.8332,1.6612;.5485,2.5967,2.2246;.8076,2.0242,.795; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF60 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 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 610.9224177916 27 27 27 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) -0.0258858367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983683 0.000000 0.964833 1.561412 0.000000 5.168940 5.107182 5.849669 0.000000 3.658383 2.906729 4.380753 3.831620 0.000000 3.081253 2.238784 3.708705 5.696152 2.232856 0.000000 2.793475 3.273570 3.467027 3.168248 4.026020 4.657326 0.000000 1.820719 2.371015 2.500410 3.758051 3.709909 4.012121 0.979209 0.000000 4.047505 3.505834 4.785100 6.386941 3.384204 1.787217 5.180454 4.704287 0.000000 4.940902 4.362282 5.620925 7.210771 4.068238 2.446399 6.137629 5.668428 0.964806 0.000000 3.096848 3.510440 3.901174 3.429415 4.043364 4.510507 0.978237 1.540528 4.698160 5.627145 0.000000 4.289629 3.786357 5.137299 5.746406 3.068299 2.190177 4.864248 4.560587 0.989536 1.567892 4.296279 0.000000 4.357704 3.723588 5.133218 3.254262 0.977259 3.077006 4.115460 4.029861 3.902146 4.546013 4.068227 3.356814 0.000000 4.178088 3.710781 4.934434 2.323627 1.556400 3.643111 3.466986 3.517384 4.522150 5.268876 3.557533 3.971206 0.981985 0.000000 4.357924 4.250173 4.998465 0.964900 3.164935 4.980688 2.734929 3.116701 5.864050 6.716458 3.148426 5.336325 2.781021 1.799960 0.000000 3.676169 3.746345 4.348079 1.551712 3.290913 4.734006 1.749592 2.220530 5.510782 6.418886 2.226555 5.036080 3.091936 2.198249 0.987511 0.000000 2.744092 1.779980 3.275047 5.290120 1.862070 0.983963 4.396801 3.703137 2.749110 3.424201 4.455211 3.019091 2.827879 3.257655 4.480648 4.303590 0.000000 3.380655 2.404955 3.698813 6.025625 2.481064 1.559164 5.269929 4.532448 3.288229 3.769651 5.391548 3.693180 3.437275 3.933530 5.187297 5.101366 0.965192 0.000000 2.816385 3.049166 3.478944 6.299057 4.600104 3.318191 3.832851 3.318536 2.809132 3.554430 3.333064 3.080367 5.116031 5.223862 5.774731 5.017077 3.809585 4.556774 0.000000 3.104228 3.019894 3.814901 6.348243 4.133317 2.622497 4.279201 3.750763 1.851787 2.579096 3.764368 2.247210 4.679059 4.962796 5.809951 5.176979 3.300682 4.003930 0.977739 0.000000 1.854340 2.207451 2.507830 5.883677 4.214907 3.057765 3.297172 2.606494 3.112925 3.955543 3.032851 3.409873 4.816251 4.829008 5.258431 4.489428 3.311455 4.051985 0.978422 1.539659 0.000000 4.862804 4.482035 5.808619 4.585119 3.017565 3.376367 4.407300 4.456654 2.728046 3.249683 3.750358 1.753258 2.776922 3.209654 4.434389 4.247396 3.877183 4.675864 3.944950 3.424982 4.207650 0.000000 4.548644 4.075349 5.470815 3.893667 2.154580 3.077801 4.092238 4.117455 2.986947 3.597193 3.623068 2.127213 1.799168 2.271143 3.665723 3.619549 3.358177 4.143415 4.244120 3.748989 4.284354 0.984018 0.000000 4.479905 4.293702 5.442506 4.354320 3.373262 3.642971 3.726156 3.864266 2.993994 3.658557 2.953752 2.135135 3.188156 3.362753 4.230527 3.853490 4.093968 4.986635 3.413915 3.114317 3.702253 0.978319 1.556622 0.000000 3.997304 4.232614 4.892002 4.569079 4.424994 4.433675 2.814319 3.075904 3.895908 4.683157 1.850877 3.373295 4.400930 4.241017 4.438365 3.709422 4.769487 5.721755 2.741515 3.012022 3.023038 2.814118 3.190311 1.847350 0.000000 4.796585 5.117306 5.642117 5.196064 5.368374 5.321266 3.459582 3.823370 4.596803 5.297705 2.494169 4.076674 5.291063 5.113397 5.184962 4.444039 5.706927 6.651628 3.249602 3.614566 3.672890 3.465599 3.975401 2.505887 0.965017 0.000000 3.457730 3.721889 4.313694 5.182449 4.415960 3.953851 3.011025 2.965678 3.358214 4.158822 2.176085 3.068152 4.601381 4.546313 4.887457 4.115042 4.364283 5.278838 1.766257 2.140713 2.163312 3.064113 3.455450 2.221561 0.987903 1.561619 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,1.3324,2.0536;.3101,.3657,2.1373;.1819,1.6944,2.9474;-3.8168,-.4029,-.7716;-.6416,-1.9701,.6925;1.4338,-1.3432,1.2268;-1.7562,1.8493,.0769;-1.1473,1.7026,.8295;2.5061,-1.0841,-.1793;3.2751,-1.6391,-.3565;-1.1766,1.7849,-.7085;1.8663,-1.2408,-.9178;-1.222,-2.2294,-.0498;-1.9823,-1.6092,-.0108;-3.3133,-.399,.0515;-2.7868,.4361,.0303;.6761,-1.3532,1.8545;.9476,-1.9073,2.5967;2.0727,1.6838,.0271;2.38,.7571,-.0265;1.4588,1.6829,.789;.503,-1.3019,-2.0184;-.1726,-1.6304,-1.3828;.3303,-.3422,-2.0976;.1733,1.4917,-1.9404;.3209,2.0953,-2.6788;.9121,1.6495,-1.3039; 0.7778508 0.6517060 0.5968084 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= 306 RedAO= T EigKep= 2.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329949634676 -688.329949634684 -0.000000000008 -688.329949635 2 6.859629318863e+02 -2.849275198224e+03 8.640758244745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT117S Sat Oct 1 00:38:06 2022 -19.13275 -19.13032 -19.12973 -19.12817 -19.11984 -19.11602 -19.11374 -19.11213 -19.11065 -1.03082 -1.02084 -1.01917 -1.01347 -1.01040 -1.00242 -1.00061 -0.99234 -0.98798 -0.55075 -0.54269 -0.53929 -0.53200 -0.52873 -0.52417 -0.52342 -0.52130 -0.51850 -0.44188 -0.42771 -0.41791 -0.41096 -0.40183 -0.39150 -0.38642 -0.38430 -0.36707 -0.33427 -0.32864 -0.32765 -0.32609 -0.32017 -0.31852 -0.31717 -0.31498 -0.31123 0.00462 0.04172 0.04657 0.05131 0.07406 0.08691 0.09478 0.10146 0.10511 0.11740 0.12410 0.13348 0.13960 0.14158 0.14680 0.15372 0.15754 0.16861 0.17986 0.18334 0.18699 0.19807 0.20546 0.20852 0.21876 0.21908 0.22536 0.23591 0.23857 0.24349 0.24946 0.25288 0.25966 0.26251 0.26722 0.27187 0.27936 0.28118 0.28594 0.28875 0.29152 0.29936 0.30193 0.31498 0.32138 0.34759 0.37633 0.41363 0.43691 0.45991 0.46941 0.47790 0.48950 0.50419 0.52455 0.52768 0.53603 0.54888 0.56107 0.56331 0.57898 0.58386 0.58735 0.59054 0.60969 0.62054 0.63148 0.64654 0.65956 0.66702 0.67252 0.68878 0.92468 0.94580 0.96055 0.96910 0.97826 0.98307 0.98866 1.00352 1.00813 1.02507 1.03572 1.04296 1.04550 1.04982 1.05825 1.06646 1.07573 1.07937 1.08194 1.09461 1.10840 1.11140 1.12052 1.12319 1.13937 1.15746 1.17706 1.20169 1.24039 1.25518 1.26899 1.28173 1.28544 1.29101 1.30275 1.31522 1.32546 1.34411 1.35185 1.36493 1.37666 1.39023 1.40108 1.41469 1.42932 1.44319 1.45292 1.47789 1.48503 1.49823 1.50626 1.51948 1.54198 1.56166 1.56926 1.58428 1.60261 1.61629 1.64344 1.65230 1.66587 1.68906 1.71009 1.71539 1.74612 1.75915 1.78030 1.79611 1.80611 1.81868 1.84753 1.85576 2.03012 2.03488 2.04352 2.04695 2.05350 2.20068 2.23305 2.26224 2.26856 2.31229 2.32040 2.33269 2.35836 2.37571 2.38095 2.40525 2.44528 2.46638 2.54537 2.55219 2.56676 2.57333 2.59292 2.67427 2.68292 2.69580 2.70987 2.73107 2.74318 2.76564 2.78424 2.79934 2.80690 2.81845 2.83587 2.86150 3.06619 3.07416 3.08054 3.08939 3.09119 3.10573 3.10815 3.11813 3.11960 3.13244 3.14388 3.15407 3.15500 3.16314 3.16478 3.17306 3.19365 3.20968 3.28029 3.30483 3.31197 3.32339 3.33407 3.34410 3.35368 3.36292 3.39921 3.68673 3.70276 3.70822 3.71391 3.71860 3.72513 3.73538 3.75107 3.76514 3.90401 3.90751 3.91284 3.92147 3.93671 3.94172 3.95113 3.96084 3.97019 5.00683 5.01313 5.02297 5.02971 5.03068 5.04590 5.05467 5.05811 5.07459 5.35549 5.38505 5.41430 5.42984 5.44796 5.47387 5.47684 5.48920 5.52117 5.64451 5.65589 5.66296 5.67279 5.68417 5.70408 5.72945 5.74695 5.76609 49.87967 49.91316 49.91765 49.91975 49.92506 49.93160 49.94013 49.94892 49.97412 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.753624 0.395123 0.357471 0.316867 0.369301 0.396528 -0.737699 0.376997 -0.772689 0.359162 0.362086 0.406861 -0.791224 0.417612 -0.757440 0.417160 -0.721299 0.350503 -0.727981 0.373466 0.372827 -0.782658 0.395226 0.387704 -0.749938 0.346103 0.393552 -0.00000 5.3444 0.3817 3.3547 6.3216 -64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723 -4.3523 -11.1618 15.5142 -11.4388 10.0255 -10.4723 34.9457 9.0211 57.0126 34.0763 -43.5541 -31.4903 8.8087 32.9501 14.3255 -10.6021 -1092.2958 -981.2085 -523.4730 -116.4232 104.7296 -68.6546 -65.1735 43.2207 -85.8493 -385.4469 -288.2814 -176.0464 7.7321 12.6163 -1.4928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3299496 RMSD=7.302e-09 Dipole=0.7404819,0.7425607,-2.2552269 Quadrupole=-10.2234553,-5.684381,15.9078363,-5.6322528,-0.0485487,8.2476589 PG=C01 [X(H18O9)] 0 2.1414282872 -0.6841034186 -0.8908867599 0 1.3305634219 -0.9505240095 -1.3799170998 0 2.8860818381 -1.0839609859 -1.3561909455 0 -0.6910941657 -2.3747878204 3.0886037481 0 -1.4015352695 -1.5423751101 -0.5834089646 0 -0.6174168751 -0.175516932 -2.1653397027 0 1.6709086992 -0.6556371931 1.8625302887 0 1.8953657238 -0.732328091 0.9124841151 0 -1.0728944268 1.5385307471 -1.9446039401 0 -1.653143951 2.0058245632 -2.5576268563 0 1.2329952276 0.2165480599 1.9294046155 0 -1.55674178 1.4809391849 -1.0833512005 0 -1.9778944038 -1.590328923 0.2043381739 0 -1.4065183301 -1.9445535156 0.9201234343 0 -0.2997134566 -2.5183858573 2.2184122694 0 0.4181911096 -1.8446369408 2.1419060466 0 -0.3182236844 -1.1034905021 -2.0329332517 0 -0.4531921805 -1.5535278754 -2.8760495212 0 1.461517699 2.0486047187 -0.8456020851 0 0.6187099399 1.9839572696 -1.3369976567 0 1.8312484634 1.1441041568 -0.8954704033 0 -2.1219958714 1.161809685 0.5453160296 0 -2.0996733544 0.1787283399 0.508662134 0 -1.3149865895 1.4149206657 1.0370253082 0 0.3726659364 1.8332201245 1.6611713853 0 0.5484997205 2.5967223255 2.2245575616 0 0.8076433213 2.0241734219 0.7949822194 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1414,-.6841,-.8909;1.3306,-.9505,-1.3799;2.8861,-1.084,-1.3562;-.6911,-2.3748,3.0886;-1.4015,-1.5424,-.5834;-.6174,-.1755,-2.1653;1.6709,-.6556,1.8625;1.8954,-.7323,.9125;-1.0729,1.5385,-1.9446;-1.6531,2.0058,-2.5576;1.233,.2165,1.9294;-1.5567,1.4809,-1.0834;-1.9779,-1.5903,.2043;-1.4065,-1.9446,.9201;-.2997,-2.5184,2.2184;.4182,-1.8446,2.1419;-.3182,-1.1035,-2.0329;-.4532,-1.5535,-2.8761;1.4615,2.0486,-.8456;.6187,1.984,-1.337;1.8312,1.1441,-.8955;-2.122,1.1618,.5453;-2.0997,.1787,.5087;-1.315,1.4149,1.037;.3727,1.8332,1.6612;.5485,2.5967,2.2246;.8076,2.0242,.795; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF60 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 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 610.9224177916 27 27 27 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) -0.0258858367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983683 0.000000 0.964833 1.561412 0.000000 5.168940 5.107182 5.849669 0.000000 3.658383 2.906729 4.380753 3.831620 0.000000 3.081253 2.238784 3.708705 5.696152 2.232856 0.000000 2.793475 3.273570 3.467027 3.168248 4.026020 4.657326 0.000000 1.820719 2.371015 2.500410 3.758051 3.709909 4.012121 0.979209 0.000000 4.047505 3.505834 4.785100 6.386941 3.384204 1.787217 5.180454 4.704287 0.000000 4.940902 4.362282 5.620925 7.210771 4.068238 2.446399 6.137629 5.668428 0.964806 0.000000 3.096848 3.510440 3.901174 3.429415 4.043364 4.510507 0.978237 1.540528 4.698160 5.627145 0.000000 4.289629 3.786357 5.137299 5.746406 3.068299 2.190177 4.864248 4.560587 0.989536 1.567892 4.296279 0.000000 4.357704 3.723588 5.133218 3.254262 0.977259 3.077006 4.115460 4.029861 3.902146 4.546013 4.068227 3.356814 0.000000 4.178088 3.710781 4.934434 2.323627 1.556400 3.643111 3.466986 3.517384 4.522150 5.268876 3.557533 3.971206 0.981985 0.000000 4.357924 4.250173 4.998465 0.964900 3.164935 4.980688 2.734929 3.116701 5.864050 6.716458 3.148426 5.336325 2.781021 1.799960 0.000000 3.676169 3.746345 4.348079 1.551712 3.290913 4.734006 1.749592 2.220530 5.510782 6.418886 2.226555 5.036080 3.091936 2.198249 0.987511 0.000000 2.744092 1.779980 3.275047 5.290120 1.862070 0.983963 4.396801 3.703137 2.749110 3.424201 4.455211 3.019091 2.827879 3.257655 4.480648 4.303590 0.000000 3.380655 2.404955 3.698813 6.025625 2.481064 1.559164 5.269929 4.532448 3.288229 3.769651 5.391548 3.693180 3.437275 3.933530 5.187297 5.101366 0.965192 0.000000 2.816385 3.049166 3.478944 6.299057 4.600104 3.318191 3.832851 3.318536 2.809132 3.554430 3.333064 3.080367 5.116031 5.223862 5.774731 5.017077 3.809585 4.556774 0.000000 3.104228 3.019894 3.814901 6.348243 4.133317 2.622497 4.279201 3.750763 1.851787 2.579096 3.764368 2.247210 4.679059 4.962796 5.809951 5.176979 3.300682 4.003930 0.977739 0.000000 1.854340 2.207451 2.507830 5.883677 4.214907 3.057765 3.297172 2.606494 3.112925 3.955543 3.032851 3.409873 4.816251 4.829008 5.258431 4.489428 3.311455 4.051985 0.978422 1.539659 0.000000 4.862804 4.482035 5.808619 4.585119 3.017565 3.376367 4.407300 4.456654 2.728046 3.249683 3.750358 1.753258 2.776922 3.209654 4.434389 4.247396 3.877183 4.675864 3.944950 3.424982 4.207650 0.000000 4.548644 4.075349 5.470815 3.893667 2.154580 3.077801 4.092238 4.117455 2.986947 3.597193 3.623068 2.127213 1.799168 2.271143 3.665723 3.619549 3.358177 4.143415 4.244120 3.748989 4.284354 0.984018 0.000000 4.479905 4.293702 5.442506 4.354320 3.373262 3.642971 3.726156 3.864266 2.993994 3.658557 2.953752 2.135135 3.188156 3.362753 4.230527 3.853490 4.093968 4.986635 3.413915 3.114317 3.702253 0.978319 1.556622 0.000000 3.997304 4.232614 4.892002 4.569079 4.424994 4.433675 2.814319 3.075904 3.895908 4.683157 1.850877 3.373295 4.400930 4.241017 4.438365 3.709422 4.769487 5.721755 2.741515 3.012022 3.023038 2.814118 3.190311 1.847350 0.000000 4.796585 5.117306 5.642117 5.196064 5.368374 5.321266 3.459582 3.823370 4.596803 5.297705 2.494169 4.076674 5.291063 5.113397 5.184962 4.444039 5.706927 6.651628 3.249602 3.614566 3.672890 3.465599 3.975401 2.505887 0.965017 0.000000 3.457730 3.721889 4.313694 5.182449 4.415960 3.953851 3.011025 2.965678 3.358214 4.158822 2.176085 3.068152 4.601381 4.546313 4.887457 4.115042 4.364283 5.278838 1.766257 2.140713 2.163312 3.064113 3.455450 2.221561 0.987903 1.561619 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,1.3324,2.0536;.3101,.3657,2.1373;.1819,1.6944,2.9474;-3.8168,-.4029,-.7716;-.6416,-1.9701,.6925;1.4338,-1.3432,1.2268;-1.7562,1.8493,.0769;-1.1473,1.7026,.8295;2.5061,-1.0841,-.1793;3.2751,-1.6391,-.3565;-1.1766,1.7849,-.7085;1.8663,-1.2408,-.9178;-1.222,-2.2294,-.0498;-1.9823,-1.6092,-.0108;-3.3133,-.399,.0515;-2.7868,.4361,.0303;.6761,-1.3532,1.8545;.9476,-1.9073,2.5967;2.0727,1.6838,.0271;2.38,.7571,-.0265;1.4588,1.6829,.789;.503,-1.3019,-2.0184;-.1726,-1.6304,-1.3828;.3303,-.3422,-2.0976;.1733,1.4917,-1.9404;.3209,2.0953,-2.6788;.9121,1.6495,-1.3039; 0.7778508 0.6517060 0.5968084 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= 306 RedAO= T EigKep= 2.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329949634676 -688.329949634663 0.000000000013 -688.329949635 2 6.859629318863e+02 -2.849275198224e+03 8.640758244745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7581 159.81 0.0223 0.000 45 46 0.68764 -688.044845912 2 Singlet-A 7.8440 158.06 0.0335 0.000 44 46 0.67691 44 47 0.10615 3 Singlet-A 7.9000 156.94 0.0260 0.000 42 46 -0.19031 43 46 0.66234 4 Singlet-A 7.9247 156.45 0.0764 0.000 42 46 0.65250 43 46 0.19273 5 Singlet-A 7.9830 155.31 0.0058 0.000 40 46 -0.12138 41 46 0.65011 41 47 0.14942 6 Singlet-A 8.0675 153.68 0.0351 0.000 39 46 0.12122 40 46 0.65382 41 46 0.10072 7 Singlet-A 8.1372 152.37 0.0310 0.000 38 46 0.66337 38 47 -0.11799 39 46 -0.12491 8 Singlet-A 8.1758 151.65 0.1809 0.000 38 46 0.12000 39 46 0.64790 39 48 -0.10877 40 46 -0.11304 9 Singlet-A 8.3072 149.25 0.1761 0.000 37 46 0.67323 37 47 -0.10434 10 Singlet-A 8.7651 141.45 0.0100 0.000 41 46 0.13109 41 47 -0.19955 44 47 -0.18065 45 47 0.56179 45 48 0.11977 45 49 0.13228 11 Singlet-A 8.8819 139.59 0.0227 0.000 41 47 0.27304 44 47 0.48221 45 47 0.34862 12 Singlet-A 8.9571 138.42 0.0190 0.000 39 48 -0.11257 41 46 -0.13125 41 47 0.43385 44 47 -0.39255 44 48 0.16079 45 47 0.14966 45 48 -0.16777 13 Singlet-A 9.0024 137.72 0.0078 0.000 36 46 0.13025 43 47 0.39578 44 48 0.19504 45 48 0.42642 45 49 0.14975 14 Singlet-A 9.0185 137.48 0.0069 0.000 43 47 0.47526 43 48 0.13047 45 48 -0.43745 15 Singlet-A 9.0590 136.86 0.0494 0.000 39 47 0.13038 39 48 -0.13552 41 47 -0.17340 41 48 -0.21198 42 47 -0.10596 43 48 -0.15021 44 47 0.14917 44 48 0.48709 45 48 -0.12491 16 Singlet-A 9.0754 136.62 0.0187 0.000 36 46 0.12007 42 47 0.49849 42 48 -0.19925 42 49 -0.13029 43 47 -0.20057 43 48 0.20645 44 48 0.17903 17 Singlet-A 9.0997 136.25 0.0283 0.000 42 47 -0.25492 43 48 0.31682 45 49 0.50619 18 Singlet-A 9.1118 136.07 0.0235 0.000 38 47 0.15269 38 49 -0.12008 40 47 0.19640 42 47 0.14391 42 48 0.47826 42 49 -0.10503 43 48 -0.17158 44 48 -0.10954 45 49 0.23187 19 Singlet-A 9.1302 135.80 0.0107 0.000 38 48 0.12211 39 47 -0.19911 39 48 0.26787 40 47 0.20027 41 48 0.22899 42 47 -0.16361 42 48 0.11045 43 47 0.10608 43 48 0.17183 44 48 0.24109 44 49 -0.13707 45 49 -0.13644 20 Singlet-A 9.1483 135.53 0.0112 0.000 36 46 0.13178 39 48 -0.10597 41 48 -0.10842 42 48 0.36960 43 48 0.41288 44 49 0.11304 45 48 0.13322 45 49 -0.24282 PT3836.300S Sat Oct 1 00:46:08 2022 -19.13275 -19.13032 -19.12973 -19.12817 -19.11984 -19.11602 -19.11374 -19.11213 -19.11065 -1.03082 -1.02084 -1.01917 -1.01347 -1.01040 -1.00242 -1.00061 -0.99234 -0.98798 -0.55075 -0.54269 -0.53929 -0.53200 -0.52873 -0.52417 -0.52342 -0.52130 -0.51850 -0.44188 -0.42771 -0.41791 -0.41096 -0.40183 -0.39150 -0.38642 -0.38430 -0.36707 -0.33427 -0.32864 -0.32765 -0.32609 -0.32017 -0.31852 -0.31717 -0.31498 -0.31123 0.00462 0.04172 0.04657 0.05131 0.07406 0.08691 0.09478 0.10146 0.10511 0.11740 0.12410 0.13348 0.13960 0.14158 0.14680 0.15372 0.15754 0.16861 0.17986 0.18334 0.18699 0.19807 0.20546 0.20852 0.21876 0.21908 0.22536 0.23591 0.23857 0.24349 0.24946 0.25288 0.25966 0.26251 0.26722 0.27187 0.27936 0.28118 0.28594 0.28875 0.29152 0.29936 0.30193 0.31498 0.32138 0.34759 0.37633 0.41363 0.43691 0.45991 0.46941 0.47790 0.48950 0.50419 0.52455 0.52768 0.53603 0.54888 0.56107 0.56331 0.57898 0.58386 0.58735 0.59054 0.60969 0.62054 0.63148 0.64654 0.65956 0.66702 0.67252 0.68878 0.92468 0.94580 0.96055 0.96910 0.97826 0.98307 0.98866 1.00352 1.00813 1.02507 1.03572 1.04296 1.04550 1.04982 1.05825 1.06646 1.07573 1.07937 1.08194 1.09461 1.10840 1.11140 1.12052 1.12319 1.13937 1.15746 1.17706 1.20169 1.24039 1.25518 1.26899 1.28173 1.28544 1.29101 1.30275 1.31522 1.32546 1.34411 1.35185 1.36493 1.37666 1.39023 1.40108 1.41469 1.42932 1.44319 1.45292 1.47789 1.48503 1.49823 1.50626 1.51948 1.54198 1.56166 1.56926 1.58428 1.60261 1.61629 1.64344 1.65230 1.66587 1.68906 1.71009 1.71539 1.74612 1.75915 1.78030 1.79611 1.80611 1.81868 1.84753 1.85576 2.03012 2.03488 2.04352 2.04695 2.05350 2.20068 2.23305 2.26224 2.26856 2.31229 2.32040 2.33269 2.35836 2.37571 2.38095 2.40525 2.44528 2.46638 2.54537 2.55219 2.56676 2.57333 2.59292 2.67427 2.68292 2.69580 2.70987 2.73107 2.74318 2.76564 2.78424 2.79934 2.80690 2.81845 2.83587 2.86150 3.06619 3.07416 3.08054 3.08939 3.09119 3.10573 3.10815 3.11813 3.11960 3.13244 3.14388 3.15407 3.15500 3.16314 3.16478 3.17306 3.19365 3.20968 3.28029 3.30483 3.31197 3.32339 3.33407 3.34410 3.35368 3.36292 3.39921 3.68673 3.70276 3.70822 3.71391 3.71860 3.72513 3.73538 3.75107 3.76514 3.90401 3.90751 3.91284 3.92147 3.93671 3.94172 3.95113 3.96084 3.97019 5.00683 5.01313 5.02297 5.02971 5.03068 5.04590 5.05467 5.05811 5.07459 5.35549 5.38505 5.41430 5.42984 5.44796 5.47387 5.47684 5.48920 5.52117 5.64451 5.65589 5.66296 5.67279 5.68417 5.70408 5.72945 5.74695 5.76609 49.87967 49.91316 49.91765 49.91975 49.92506 49.93160 49.94013 49.94892 49.97412 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.753624 0.395123 0.357471 0.316867 0.369301 0.396528 -0.737699 0.376997 -0.772689 0.359162 0.362086 0.406861 -0.791224 0.417612 -0.757440 0.417160 -0.721299 0.350503 -0.727981 0.373466 0.372827 -0.782658 0.395226 0.387704 -0.749938 0.346103 0.393552 -0.00000 5.3444 0.3817 3.3547 6.3216 -64.2685 -71.0780 -44.4020 -11.4388 10.0255 -10.4723 -4.3523 -11.1618 15.5142 -11.4388 10.0255 -10.4723 34.9457 9.0211 57.0126 34.0763 -43.5541 -31.4903 8.8087 32.9501 14.3255 -10.6021 -1092.2958 -981.2085 -523.4730 -116.4232 104.7296 -68.6546 -65.1735 43.2207 -85.8493 -385.4469 -288.2814 -176.0464 7.7321 12.6163 -1.4928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3299496 RMSD=7.302e-09 PG=C01 [X(H18O9)] 0 2.1414282872 -0.6841034186 -0.8908867599 0 1.3305634219 -0.9505240095 -1.3799170998 0 2.8860818381 -1.0839609859 -1.3561909455 0 -0.6910941657 -2.3747878204 3.0886037481 0 -1.4015352695 -1.5423751101 -0.5834089646 0 -0.6174168751 -0.175516932 -2.1653397027 0 1.6709086992 -0.6556371931 1.8625302887 0 1.8953657238 -0.732328091 0.9124841151 0 -1.0728944268 1.5385307471 -1.9446039401 0 -1.653143951 2.0058245632 -2.5576268563 0 1.2329952276 0.2165480599 1.9294046155 0 -1.55674178 1.4809391849 -1.0833512005 0 -1.9778944038 -1.590328923 0.2043381739 0 -1.4065183301 -1.9445535156 0.9201234343 0 -0.2997134566 -2.5183858573 2.2184122694 0 0.4181911096 -1.8446369408 2.1419060466 0 -0.3182236844 -1.1034905021 -2.0329332517 0 -0.4531921805 -1.5535278754 -2.8760495212 0 1.461517699 2.0486047187 -0.8456020851 0 0.6187099399 1.9839572696 -1.3369976567 0 1.8312484634 1.1441041568 -0.8954704033 0 -2.1219958714 1.161809685 0.5453160296 0 -2.0996733544 0.1787283399 0.508662134 0 -1.3149865895 1.4149206657 1.0370253082 0 0.3726659364 1.8332201245 1.6611713853 0 0.5484997205 2.5967223255 2.2245575616 0 0.8076433213 2.0241734219 0.7949822194 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1414,-.6841,-.8909;1.3306,-.9505,-1.3799;2.8861,-1.084,-1.3562;-.6911,-2.3748,3.0886;-1.4015,-1.5424,-.5834;-.6174,-.1755,-2.1653;1.6709,-.6556,1.8625;1.8954,-.7323,.9125;-1.0729,1.5385,-1.9446;-1.6531,2.0058,-2.5576;1.233,.2165,1.9294;-1.5567,1.4809,-1.0834;-1.9779,-1.5903,.2043;-1.4065,-1.9446,.9201;-.2997,-2.5184,2.2184;.4182,-1.8446,2.1419;-.3182,-1.1035,-2.0329;-.4532,-1.5535,-2.8761;1.4615,2.0486,-.8456;.6187,1.984,-1.337;1.8312,1.1441,-.8955;-2.122,1.1618,.5453;-2.0997,.1787,.5087;-1.315,1.4149,1.037;.3727,1.8332,1.6612;.5485,2.5967,2.2246;.8076,2.0242,.795; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF60 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 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 567 A 513 A 513 720 567 45 45 610.9224177916 27 27 27 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) -0.0258858367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983683 0.000000 0.964833 1.561412 0.000000 5.168940 5.107182 5.849669 0.000000 3.658383 2.906729 4.380753 3.831620 0.000000 3.081253 2.238784 3.708705 5.696152 2.232856 0.000000 2.793475 3.273570 3.467027 3.168248 4.026020 4.657326 0.000000 1.820719 2.371015 2.500410 3.758051 3.709909 4.012121 0.979209 0.000000 4.047505 3.505834 4.785100 6.386941 3.384204 1.787217 5.180454 4.704287 0.000000 4.940902 4.362282 5.620925 7.210771 4.068238 2.446399 6.137629 5.668428 0.964806 0.000000 3.096848 3.510440 3.901174 3.429415 4.043364 4.510507 0.978237 1.540528 4.698160 5.627145 0.000000 4.289629 3.786357 5.137299 5.746406 3.068299 2.190177 4.864248 4.560587 0.989536 1.567892 4.296279 0.000000 4.357704 3.723588 5.133218 3.254262 0.977259 3.077006 4.115460 4.029861 3.902146 4.546013 4.068227 3.356814 0.000000 4.178088 3.710781 4.934434 2.323627 1.556400 3.643111 3.466986 3.517384 4.522150 5.268876 3.557533 3.971206 0.981985 0.000000 4.357924 4.250173 4.998465 0.964900 3.164935 4.980688 2.734929 3.116701 5.864050 6.716458 3.148426 5.336325 2.781021 1.799960 0.000000 3.676169 3.746345 4.348079 1.551712 3.290913 4.734006 1.749592 2.220530 5.510782 6.418886 2.226555 5.036080 3.091936 2.198249 0.987511 0.000000 2.744092 1.779980 3.275047 5.290120 1.862070 0.983963 4.396801 3.703137 2.749110 3.424201 4.455211 3.019091 2.827879 3.257655 4.480648 4.303590 0.000000 3.380655 2.404955 3.698813 6.025625 2.481064 1.559164 5.269929 4.532448 3.288229 3.769651 5.391548 3.693180 3.437275 3.933530 5.187297 5.101366 0.965192 0.000000 2.816385 3.049166 3.478944 6.299057 4.600104 3.318191 3.832851 3.318536 2.809132 3.554430 3.333064 3.080367 5.116031 5.223862 5.774731 5.017077 3.809585 4.556774 0.000000 3.104228 3.019894 3.814901 6.348243 4.133317 2.622497 4.279201 3.750763 1.851787 2.579096 3.764368 2.247210 4.679059 4.962796 5.809951 5.176979 3.300682 4.003930 0.977739 0.000000 1.854340 2.207451 2.507830 5.883677 4.214907 3.057765 3.297172 2.606494 3.112925 3.955543 3.032851 3.409873 4.816251 4.829008 5.258431 4.489428 3.311455 4.051985 0.978422 1.539659 0.000000 4.862804 4.482035 5.808619 4.585119 3.017565 3.376367 4.407300 4.456654 2.728046 3.249683 3.750358 1.753258 2.776922 3.209654 4.434389 4.247396 3.877183 4.675864 3.944950 3.424982 4.207650 0.000000 4.548644 4.075349 5.470815 3.893667 2.154580 3.077801 4.092238 4.117455 2.986947 3.597193 3.623068 2.127213 1.799168 2.271143 3.665723 3.619549 3.358177 4.143415 4.244120 3.748989 4.284354 0.984018 0.000000 4.479905 4.293702 5.442506 4.354320 3.373262 3.642971 3.726156 3.864266 2.993994 3.658557 2.953752 2.135135 3.188156 3.362753 4.230527 3.853490 4.093968 4.986635 3.413915 3.114317 3.702253 0.978319 1.556622 0.000000 3.997304 4.232614 4.892002 4.569079 4.424994 4.433675 2.814319 3.075904 3.895908 4.683157 1.850877 3.373295 4.400930 4.241017 4.438365 3.709422 4.769487 5.721755 2.741515 3.012022 3.023038 2.814118 3.190311 1.847350 0.000000 4.796585 5.117306 5.642117 5.196064 5.368374 5.321266 3.459582 3.823370 4.596803 5.297705 2.494169 4.076674 5.291063 5.113397 5.184962 4.444039 5.706927 6.651628 3.249602 3.614566 3.672890 3.465599 3.975401 2.505887 0.965017 0.000000 3.457730 3.721889 4.313694 5.182449 4.415960 3.953851 3.011025 2.965678 3.358214 4.158822 2.176085 3.068152 4.601381 4.546313 4.887457 4.115042 4.364283 5.278838 1.766257 2.140713 2.163312 3.064113 3.455450 2.221561 0.987903 1.561619 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1487,1.3324,2.0536;.3101,.3657,2.1373;.1819,1.6944,2.9474;-3.8168,-.4029,-.7716;-.6416,-1.9701,.6925;1.4338,-1.3432,1.2268;-1.7562,1.8493,.0769;-1.1473,1.7026,.8295;2.5061,-1.0841,-.1793;3.2751,-1.6391,-.3565;-1.1766,1.7849,-.7085;1.8663,-1.2408,-.9178;-1.222,-2.2294,-.0498;-1.9823,-1.6092,-.0108;-3.3133,-.399,.0515;-2.7868,.4361,.0303;.6761,-1.3532,1.8545;.9476,-1.9073,2.5967;2.0727,1.6838,.0271;2.38,.7571,-.0265;1.4588,1.6829,.789;.503,-1.3019,-2.0184;-.1726,-1.6304,-1.3828;.3303,-.3422,-2.0976;.1733,1.4917,-1.9404;.3209,2.0953,-2.6788;.9121,1.6495,-1.3039; 0.7778508 0.6517060 0.5968084 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= 513 RedAO= T EigKep= 1.33D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337046250170 -688.353994402468 -0.016948152298 -688.354067118433 -0.000072715965 -688.354080191830 -0.000013073397 -688.354087179928 -0.000006988098 -688.354087238804 -0.000000058876 -688.354087243549 -0.000000004746 -688.354087244183 -0.000000000633 -688.354087244 8 6.859024731166e+02 -2.849465879241e+03 8.643028266524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1099.800S Sat Oct 1 00:48:26 2022 -19.13251 -19.13011 -19.12937 -19.12777 -19.11962 -19.11597 -19.11372 -19.11197 -19.11050 -1.02993 -1.01989 -1.01829 -1.01245 -1.00944 -1.00136 -0.99957 -0.99131 -0.98686 -0.54975 -0.54170 -0.53815 -0.53096 -0.52757 -0.52312 -0.52244 -0.52026 -0.51740 -0.44194 -0.42784 -0.41794 -0.41107 -0.40197 -0.39162 -0.38661 -0.38454 -0.36732 -0.33453 -0.32886 -0.32786 -0.32631 -0.32035 -0.31877 -0.31737 -0.31525 -0.31148 0.00347 0.03997 0.04481 0.04958 0.07202 0.08517 0.09354 0.10020 0.10436 0.11655 0.12281 0.13193 0.13765 0.14006 0.14563 0.15243 0.15585 0.16710 0.17835 0.18155 0.18468 0.19518 0.20168 0.20581 0.21444 0.21619 0.22107 0.23131 0.23367 0.23901 0.24603 0.24958 0.25641 0.25882 0.26437 0.27000 0.27603 0.27737 0.28112 0.28629 0.28862 0.29535 0.29664 0.30682 0.31641 0.33222 0.36024 0.38508 0.41775 0.45009 0.45375 0.45841 0.46589 0.48114 0.48377 0.49685 0.50645 0.51031 0.51314 0.52074 0.52475 0.53403 0.54318 0.55236 0.55797 0.56366 0.56666 0.57373 0.57843 0.58152 0.59380 0.61553 0.63861 0.64640 0.64938 0.66775 0.67504 0.67814 0.68462 0.69578 0.70912 0.71833 0.73408 0.73591 0.74876 0.77960 0.78595 0.81058 0.82824 0.83420 0.83634 0.85231 0.85581 0.85958 0.86766 0.86879 0.87335 0.87994 0.88609 0.88697 0.90149 0.90679 0.91343 0.91964 0.92966 0.93548 0.94710 0.95063 0.95372 0.95771 0.97320 0.97559 0.98355 0.99377 0.99742 1.00278 1.02002 1.02668 1.03921 1.04573 1.04990 1.05679 1.06199 1.06269 1.08783 1.09151 1.09641 1.10169 1.10346 1.11213 1.11782 1.13133 1.14272 1.15073 1.16179 1.17890 1.18198 1.19517 1.20434 1.21211 1.23273 1.23494 1.24047 1.25673 1.26501 1.27845 1.28593 1.29804 1.31534 1.32571 1.33080 1.34546 1.35133 1.36530 1.37732 1.38728 1.40436 1.41376 1.42843 1.45013 1.45202 1.46682 1.48826 1.49186 1.50595 1.51080 1.52518 1.53424 1.54170 1.55539 1.55835 1.57564 1.58607 1.59189 1.60711 1.60934 1.63479 1.66168 1.69880 1.71829 1.72607 1.74894 1.76109 1.77639 1.79159 1.80321 1.84237 1.86976 1.91411 1.96066 1.99346 2.02964 2.05637 2.10020 2.11911 2.12208 2.18797 2.19315 2.21551 2.21751 2.24242 2.24881 2.26723 2.30337 2.31315 2.35655 2.37042 2.67403 2.72532 2.73129 2.73734 2.75024 2.76063 2.77418 2.78331 2.78835 2.82628 2.84159 2.86263 2.87686 2.88692 2.93358 2.98055 2.98629 3.03385 3.07190 3.10856 3.11675 3.14346 3.17460 3.18845 3.20717 3.20864 3.22338 3.22684 3.24235 3.25845 3.27457 3.28991 3.31484 3.32901 3.34137 3.35674 3.37566 3.38109 3.39524 3.40287 3.41541 3.41797 3.43124 3.43995 3.45291 3.45590 3.46866 3.47104 3.48257 3.49063 3.50177 3.50769 3.51214 3.52759 3.53460 3.54541 3.55266 3.56445 3.57052 3.57985 3.59960 3.62695 3.64333 3.79474 3.81692 3.83553 3.84147 3.86957 3.89753 3.93397 3.95309 3.99598 4.02560 4.04373 4.05330 4.07627 4.09159 4.11634 4.13380 4.13859 4.14965 4.15352 4.17656 4.18243 4.19533 4.20169 4.21648 4.22411 4.23622 4.26335 4.33084 4.34237 4.35505 4.37090 4.37644 4.38837 4.39697 4.41940 4.44117 4.63165 4.64498 4.65105 4.65894 4.65949 4.73258 4.75206 4.76606 4.77986 4.82923 4.84023 4.86029 4.86919 4.87672 4.88690 4.89974 4.90495 4.92426 5.02969 5.03858 5.04048 5.05498 5.05863 5.13737 5.15089 5.16516 5.17882 5.18758 5.19898 5.21259 5.22483 5.23925 5.24586 5.25847 5.26500 5.28174 5.28514 5.29239 5.29855 5.30448 5.31301 5.32843 5.34034 5.35142 5.36423 5.37165 5.37531 5.38183 5.39505 5.40293 5.41593 5.42461 5.42630 5.44039 5.44894 5.45635 5.46296 5.46940 5.47512 5.52531 5.53123 5.56330 5.57638 5.58082 5.58508 5.58762 5.59080 5.59647 5.59957 5.60548 5.61693 5.62967 5.66148 5.66747 5.68419 5.70459 5.71787 5.74269 5.74595 5.76565 5.77600 5.79410 5.81309 5.83352 5.85253 5.90048 5.90878 5.92259 5.93073 5.95687 6.93851 6.94886 6.95404 6.97633 6.98312 6.98898 6.99732 7.00647 7.01691 7.02819 7.03951 7.05998 7.06704 7.07750 7.11468 7.11787 7.13123 7.19279 14.36561 14.36624 14.37297 14.37965 14.38179 14.38520 14.38814 14.39442 14.39700 14.40209 14.40576 14.41065 14.41229 14.41867 14.43087 14.44277 14.44767 14.45840 14.46473 14.47317 14.47430 14.48366 14.49579 14.49752 14.50700 14.52275 14.52688 14.66609 14.67132 14.67494 14.68104 14.68836 14.69602 14.70419 14.71062 14.71849 15.05417 15.05863 15.06038 15.06368 15.06686 15.07591 15.08067 15.08524 15.08884 50.01004 50.01479 50.03061 50.03860 50.04305 50.07444 50.08185 50.08845 50.10905 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.744184 0.443411 0.314459 0.295735 0.417480 0.440635 -0.843644 0.419905 -0.761669 0.318609 0.409451 0.462511 -0.866021 0.455890 -0.819858 0.505108 -0.737527 0.309095 -0.811001 0.391293 0.403389 -0.873385 0.445982 0.415188 -0.760735 0.305781 0.464100 -0.00000 5.1972 0.3620 3.2654 6.1485 -63.4612 -69.9033 -44.1301 -11.0838 9.5939 -10.1054 -4.2964 -10.7384 15.0348 -11.0838 9.5939 -10.1054 34.0953 8.5533 55.1550 33.0738 -42.5933 -30.6071 8.4668 32.0554 13.6891 -10.3459 -1081.4699 -969.0794 -520.4734 -112.2965 100.4539 -65.3442 -61.9151 41.4976 -83.4900 -379.2748 -287.8891 -173.9465 7.4288 12.1666 -2.3151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3540872 RMSD=7.561e-09 Dipole=0.7174616,0.7201226,-2.1950699 Quadrupole=-9.8345798,-5.4654707,15.3000505,-5.4830719,-0.0140027,8.0169398 PG=C01 [X(H18O9)] 0 2.1414282872 -0.6841034186 -0.8908867599 0 1.3305634219 -0.9505240095 -1.3799170998 0 2.8860818381 -1.0839609859 -1.3561909455 0 -0.6910941657 -2.3747878204 3.0886037481 0 -1.4015352695 -1.5423751101 -0.5834089646 0 -0.6174168751 -0.175516932 -2.1653397027 0 1.6709086992 -0.6556371931 1.8625302887 0 1.8953657238 -0.732328091 0.9124841151 0 -1.0728944268 1.5385307471 -1.9446039401 0 -1.653143951 2.0058245632 -2.5576268563 0 1.2329952276 0.2165480599 1.9294046155 0 -1.55674178 1.4809391849 -1.0833512005 0 -1.9778944038 -1.590328923 0.2043381739 0 -1.4065183301 -1.9445535156 0.9201234343 0 -0.2997134566 -2.5183858573 2.2184122694 0 0.4181911096 -1.8446369408 2.1419060466 0 -0.3182236844 -1.1034905021 -2.0329332517 0 -0.4531921805 -1.5535278754 -2.8760495212 0 1.461517699 2.0486047187 -0.8456020851 0 0.6187099399 1.9839572696 -1.3369976567 0 1.8312484634 1.1441041568 -0.8954704033 0 -2.1219958714 1.161809685 0.5453160296 0 -2.0996733544 0.1787283399 0.508662134 0 -1.3149865895 1.4149206657 1.0370253082 0 0.3726659364 1.8332201245 1.6611713853 0 0.5484997205 2.5967223255 2.2245575616 0 0.8076433213 2.0241734219 0.7949822194