Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF25 water EM64L-G16RevC.01 1-Oct-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:.1668,-1.3829,-2.0841;-.0482,-.4682,-2.3443;-.4351,-1.5675,-1.3402;.9223,-1.3643,2.387;-.4435,-1.9428,.9028;-1.2609,1.5478,-2.0935;.6081,.2182,3.2766;1.4095,.7006,3.05;-2.63,1.8509,-1.0587;-3.2155,1.1042,-1.2208;-.0487,.5512,2.6371;-2.1815,1.6266,-.2189;-1.21,-1.6603,.3468;-1.9509,-2.2132,.6143;1.026,-2.1328,1.7909;1.5996,-1.7977,1.0771;-.4115,1.3331,-2.5433;-.4038,1.8431,-3.3589;2.2513,-.9007,-.4166;1.5673,-1.1235,-1.0928;3.1005,-1.0815,-.8315;-1.0562,1.0098,1.1162;-.2324,1.2795,.6477;-1.1865,.0756,.8517;1.2143,1.7049,-.2824;1.6908,.8538,-.2762;.7494,1.6997,-1.1395; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211495/Gau-6616.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211495/" 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 CONF25 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 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 23 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 10 12 22 22 14 24 16 19 18 27 20 21 26 23 24 25 26 27 0.9751 0.9746 1.7353 1.8483 1.8588 1.8424 0.9781 0.9881 1.7276 1.7427 0.9848 0.9624 0.9753 0.9626 0.9781 1.8811 1.8518 0.9624 1.808 0.9752 1.8602 0.962 1.8581 0.9873 0.9623 1.8472 0.9854 0.9796 1.7717 0.9755 0.9751 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 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 2 2 3 1 4 4 8 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 11 11 12 12 23 23 23 26 17 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 25 25 25 27 3 20 20 13 8 11 11 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 23 24 24 26 27 27 25 104.1847 100.9617 95.2036 163.6835 100.0689 95.2478 103.6109 104.0654 96.2974 104.2176 101.6275 127.0024 101.5423 106.0529 96.1645 118.9471 97.856 103.7955 94.9481 163.6562 109.4413 127.3239 89.319 106.1782 98.6756 122.0681 101.4459 124.3915 106.8996 105.8785 93.2215 118.6165 90.1891 93.2713 94.2515 92.4155 104.1182 100.7232 94.0696 103.5211 164.361 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 7 13 9 7 9 1 11 22 13 19 1 7 13 9 7 9 1 11 22 13 19 2 4 5 6 11 12 20 22 23 24 26 2 4 5 6 11 12 20 22 23 24 26 17 15 15 17 22 22 19 12 25 22 25 17 15 15 17 22 22 19 12 25 22 25 7 6 11 3 5 1 5 23 1 4 2 7 6 11 3 5 1 5 23 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5496 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 170.8396 172.5727 174.5269 171.2101 167.4371 172.2608 184.4406 176.6363 175.0376 168.4328 179.5126 180.3126 188.835 187.8923 190.0263 176.2734 186.7577 186.9914 178.637 174.9968 175.2949 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 D66 D67 D68 D69 D70 D71 D72 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 8 8 11 11 4 4 8 8 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 3 5 5 5 14 14 14 4 5 15 15 15 2 6 18 16 16 20 20 21 21 11 11 12 12 24 24 23 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 16 16 19 19 19 27 27 27 25 25 25 25 25 25 25 25 25 25 25 25 27 27 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 5 16 5 16 23 24 23 24 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 11 12 23 11 12 23 11 12 23 19 19 20 21 26 25 25 25 23 27 23 27 23 27 26 27 26 27 26 27 17 17 -16.3214 -148.074 81.6625 -112.8671 115.3802 -14.8833 -81.9439 20.7629 125.4395 -102.1864 18.5148 20.6471 153.0212 -86.2775 -46.6492 -167.2188 52.205 -122.119 -26.4912 -17.8896 77.7381 -82.0269 22.059 17.9154 122.0012 -41.6303 101.4769 -131.9467 63.9153 -152.9774 -26.401 26.9287 -77.194 130.9573 26.8346 123.5067 19.4194 -100.1397 155.7729 21.7625 -82.3249 -121.8673 63.7617 -31.4768 -19.1922 166.4369 71.1983 92.5213 -81.8496 -177.0882 -72.7115 26.6421 -50.8544 -169.3357 46.1207 -50.4438 59.1229 174.4761 -26.7825 -121.6899 74.9134 -19.9941 -176.8965 88.1961 60.448 164.7752 -126.3959 -22.0688 -33.2846 71.0426 -31.4975 70.564 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|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 468 315 614.0366791619 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= 1.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00129 0.00167 0.00312 0.00358 0.00461 0.00558 0.00841 0.00970 0.01115 0.01231 0.01383 0.01506 0.01672 0.01936 0.02235 0.02439 0.02652 0.02866 0.03262 0.03412 0.03683 0.03821 0.04120 0.04220 0.04348 0.04587 0.04636 0.04893 0.05063 0.05225 0.05280 0.05602 0.05652 0.05708 0.05808 0.05930 0.06111 0.06209 0.06279 0.06379 0.06543 0.06700 0.06729 0.06951 0.07185 0.07530 0.07763 0.07873 0.07973 0.08477 0.09253 0.09676 0.10549 0.11440 0.13609 0.14492 0.41400 0.41672 0.43895 0.45908 0.47506 0.47957 0.48685 0.49071 0.49997 0.50104 0.51134 0.51624 0.53648 0.54936 0.54978 0.55063 0.55188 0.62296 -1.78025731e-07 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 R31 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 A60 A61 A62 A63 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 D66 D67 D68 D69 D70 D71 D72 1.84889 1.84923 3.34380 3.47615 3.45468 3.48183 1.85209 1.86586 3.35324 3.37266 1.86131 1.82383 1.85496 1.82414 1.85764 3.47120 3.44048 1.82336 3.45005 1.84939 3.48054 1.82313 3.50424 1.86678 1.82348 3.50850 1.86331 1.85334 3.38809 1.84778 1.84758 1.83157 1.80729 1.66929 2.91620 1.94092 1.66058 1.83340 1.91224 1.67202 1.83380 1.81918 2.22647 1.63762 1.86329 1.67559 2.14998 1.70106 1.83285 1.66584 2.93165 1.92545 2.16231 1.48083 1.86018 1.76377 2.22008 1.79555 2.16392 1.82460 1.85585 1.59506 2.11422 1.65651 1.64226 1.66199 1.68242 1.82799 1.75390 1.63950 1.81905 2.86745 3.03379 3.00162 2.97720 3.00263 2.94202 2.97704 2.97922 3.31850 3.10749 3.02915 2.92399 3.10195 3.25628 3.36020 3.32654 3.19709 3.01633 3.30742 3.37861 3.09594 3.07475 3.02732 -0.28935 -2.55141 1.44113 -2.00425 2.01688 -0.27377 -1.65024 0.19400 2.10386 -1.84998 0.28696 0.25885 2.58819 -1.55805 -0.55103 -2.72880 1.14523 -2.46239 -0.78957 -0.58724 1.08557 -1.25424 0.57495 0.69262 2.52182 -0.92918 1.51943 -2.42468 0.93328 -2.90130 -0.56222 0.51294 -1.31916 2.43359 0.60149 2.10581 0.26971 -1.73577 2.71131 0.47231 -1.36379 -2.24268 1.12061 -0.58070 -0.41876 2.94452 1.24322 1.56280 -1.35710 -3.05841 -1.56278 0.16938 -0.49409 -2.59078 1.16183 -1.08660 0.82861 2.93851 -0.49154 -2.14232 1.29856 -0.35222 -3.10058 1.53183 1.08048 2.91404 -2.29605 -0.46250 -0.59505 1.23850 -0.26849 1.50951 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 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0.00000 0.00011 -0.00063 -0.00050 0.00018 0.00072 0.00003 0.00001 -0.00022 0.00060 0.00033 0.00020 0.00018 -0.00035 0.00080 -0.00014 -0.00042 0.00072 -0.00021 -0.00212 -0.00188 -0.00008 0.00031 0.00002 -0.00021 0.00018 -0.00011 0.00220 0.00143 0.00182 0.00018 0.00014 0.00005 0.00000 -0.00057 -0.00050 -0.00161 -0.00154 -0.00044 -0.00167 -0.00052 -0.00012 -0.00135 -0.00020 0.00022 0.00021 0.00130 0.00129 -0.00060 -0.00047 0.00023 0.00036 0.00021 0.00033 0.00010 -0.00027 0.00002 0.00031 -0.00006 0.00022 0.00025 -0.00012 0.00016 -0.00066 -0.00051 0.00114 0.00091 0.00087 0.00097 0.00042 0.00128 -0.00037 -0.00026 -0.00043 -0.00032 -0.00064 -0.00053 0.00058 0.00050 -0.00005 -0.00013 0.00022 0.00014 -0.00028 -0.00063 -0.00000 0.00000 0.00014 0.00021 0.00015 0.00049 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00019 0.00022 0.00001 0.00009 0.00001 -0.00017 -0.00000 0.00042 -0.00001 0.00001 0.00041 -0.00002 0.00000 0.00017 -0.00002 -0.00003 -0.00001 -0.00003 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-0.00012 -0.00012 -0.00008 -0.00012 -0.00008 -0.00010 -0.00006 -0.00008 -0.00009 0.00011 0.00010 0.00007 0.00007 0.00001 0.00005 0.00005 0.00001 0.00003 -0.00057 -0.00038 0.00005 0.00001 -0.00001 0.00018 -0.00046 0.00002 0.00001 -0.00000 0.00000 0.00008 -0.00008 -0.00087 -0.00000 0.00049 0.00004 -0.00060 -0.00000 0.00083 0.00002 0.00001 -0.00016 0.00005 -0.00003 -0.00009 0.00003 -0.00006 0.00009 0.00018 -0.00011 0.00009 -0.00087 0.00025 0.00001 0.00074 0.00040 0.00002 0.00020 0.00048 -0.00069 0.00001 -0.00026 0.00011 0.00014 -0.00007 -0.00021 0.00030 -0.00061 -0.00081 0.00014 0.00010 0.00024 0.00099 -0.00004 0.00040 -0.00009 -0.00005 -0.00012 -0.00023 -0.00008 0.00029 -0.00041 0.00024 0.00006 -0.00026 -0.00012 -0.00006 -0.00022 0.00002 -0.00029 0.00010 0.00004 -0.00035 -0.00010 0.00024 -0.00049 0.00019 0.00005 0.00008 -0.00035 -0.00022 -0.00009 0.00068 -0.00019 0.00022 -0.00014 0.00044 0.00052 0.00026 0.00025 -0.00044 0.00086 -0.00012 -0.00038 0.00092 -0.00006 -0.00244 -0.00227 0.00003 0.00044 0.00013 -0.00007 0.00033 0.00002 0.00275 0.00210 0.00231 -0.00002 -0.00023 -0.00010 -0.00030 -0.00042 -0.00035 -0.00131 -0.00124 -0.00013 -0.00148 -0.00020 0.00013 -0.00122 0.00006 0.00027 0.00024 0.00119 0.00117 -0.00050 -0.00041 0.00024 0.00032 0.00024 0.00032 -0.00002 -0.00037 -0.00005 0.00011 -0.00024 0.00009 -0.00006 -0.00041 -0.00009 -0.00073 -0.00066 0.00110 0.00093 0.00093 0.00070 0.00010 0.00116 -0.00048 -0.00033 -0.00055 -0.00040 -0.00074 -0.00059 0.00050 0.00041 0.00005 -0.00004 0.00029 0.00020 -0.00028 -0.00058 1.84894 1.84924 3.34383 3.47559 3.45430 3.48188 1.85210 1.86585 3.35342 3.37219 1.86133 1.82384 1.85496 1.82414 1.85772 3.47113 3.43961 1.82335 3.45054 1.84943 3.47994 1.82313 3.50507 1.86680 1.82348 3.50834 1.86336 1.85331 3.38800 1.84781 1.84752 1.83166 1.80747 1.66918 2.91629 1.94005 1.66084 1.83341 1.91297 1.67242 1.83383 1.81938 2.22695 1.63693 1.86330 1.67533 2.15009 1.70120 1.83277 1.66563 2.93194 1.92485 2.16150 1.48097 1.86029 1.76401 2.22107 1.79551 2.16432 1.82451 1.85581 1.59494 2.11399 1.65643 1.64255 1.66158 1.68266 1.82804 1.75364 1.63938 1.81899 2.86723 3.03382 3.00133 2.97730 3.00267 2.94167 2.97694 2.97946 3.31801 3.10769 3.02920 2.92407 3.10160 3.25605 3.36011 3.32722 3.19690 3.01655 3.30728 3.37905 3.09646 3.07501 3.02758 -0.28979 -2.55055 1.44101 -2.00463 2.01780 -0.27383 -1.65268 0.19173 2.10390 -1.84955 0.28709 0.25878 2.58852 -1.55803 -0.54828 -2.72669 1.14754 -2.46241 -0.78980 -0.58734 1.08527 -1.25466 0.57460 0.69132 2.52059 -0.92931 1.51794 -2.42488 0.93341 -2.90253 -0.56217 0.51321 -1.31892 2.43479 0.60266 2.10531 0.26930 -1.73554 2.71164 0.47254 -1.36347 -2.24270 1.12024 -0.58074 -0.41865 2.94429 1.24331 1.56274 -1.35751 -3.05849 -1.56352 0.16872 -0.49299 -2.58985 1.16276 -1.08590 0.82871 2.93968 -0.49202 -2.14266 1.29801 -0.35262 -3.10132 1.53123 1.08098 2.91445 -2.29600 -0.46253 -0.59476 1.23871 -0.26877 1.50892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001536 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.886521e-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 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 23 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 10 12 22 22 14 24 16 19 18 27 20 21 26 23 24 25 26 27 0.9784 0.9786 1.7695 1.8395 1.8281 1.8425 0.9801 0.9874 1.7745 1.7847 0.985 0.9651 0.9816 0.9653 0.983 1.8369 1.8206 0.9649 1.8257 0.9787 1.8418 0.9648 1.8544 0.9879 0.9649 1.8566 0.986 0.9807 1.7929 0.9778 0.9777 -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 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 2 2 3 1 4 4 8 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 11 11 12 12 23 23 23 26 17 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 25 25 25 27 3 20 20 13 8 11 11 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 23 24 24 26 27 27 25 104.941 103.5503 95.6434 167.0859 111.2066 95.1445 105.0463 109.563 95.7997 105.0692 104.2314 127.5673 93.8289 106.7588 96.0043 123.1846 97.4637 105.0144 95.4459 167.971 110.3204 123.8911 84.8452 106.5807 101.0567 127.2011 102.8776 123.9833 104.5419 106.3325 91.3902 121.1356 94.911 94.0944 95.2251 96.3956 104.7358 100.4908 93.9366 104.224 164.2926 -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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 7 13 9 7 9 1 11 22 13 19 1 7 13 9 7 9 1 11 22 13 2 4 5 6 11 12 20 22 23 24 26 2 4 5 6 11 12 20 22 23 24 17 15 15 17 22 22 19 12 25 22 25 17 15 15 17 22 22 19 12 25 22 7 6 11 3 5 1 5 23 1 4 2 7 6 11 3 5 1 5 23 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8235 -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 = 0.0 171.9802 170.581 172.0378 168.5656 170.5721 170.6966 190.1361 178.0462 173.5576 167.5323 177.7285 186.5708 192.5254 190.5969 183.1797 172.823 189.5013 193.5804 177.3845 176.1699 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 D66 D67 D68 D69 D70 D71 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 8 8 11 11 4 4 8 8 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 3 5 5 5 14 14 14 4 5 15 15 15 2 6 18 16 16 20 20 21 21 11 11 12 12 24 24 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 16 16 19 19 19 27 27 27 25 25 25 25 25 25 25 25 25 25 25 25 27 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 5 16 5 16 23 24 23 24 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 11 12 23 11 12 23 11 12 23 19 19 20 21 26 25 25 25 23 27 23 27 23 27 26 27 26 27 26 27 17 -16.5785 -146.1848 82.5709 -114.8351 115.5586 -15.6856 -94.5517 11.1154 120.5426 -105.9963 16.4417 14.8311 148.2922 -89.2697 -31.5718 -156.3485 65.6166 -141.0845 -45.2392 -33.6466 62.1987 -71.8628 32.9425 39.6845 144.4897 -53.2382 87.0567 -138.924 53.4727 -166.2324 -32.213 29.3895 -75.5823 139.4346 34.4629 120.6538 15.4531 -99.4525 155.3469 27.0612 -78.1395 -128.4959 64.2062 -33.2715 -23.9933 168.7088 71.2311 89.5418 -77.7562 -175.2339 -89.541 9.7048 -28.3091 -148.441 66.5677 -62.2576 47.4759 168.3645 -28.1632 -122.7461 74.402 -20.1809 -177.65 87.7671 61.9068 166.9619 -131.5541 -26.4991 -34.094 70.9611 -15.3836 -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|-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) -0.0271448840 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:.1668,-1.383,-2.0841;-.0482,-.4682,-2.3443;-.4351,-1.5675,-1.3402;.9223,-1.3643,2.387;-.4435,-1.9428,.9028;-1.2609,1.5478,-2.0935;.6081,.2182,3.2766;1.4095,.7006,3.05;-2.63,1.8509,-1.0587;-3.2155,1.1042,-1.2208;-.0487,.5512,2.6371;-2.1815,1.6266,-.2189;-1.21,-1.6603,.3468;-1.9509,-2.2132,.6143;1.026,-2.1328,1.7909;1.5996,-1.7977,1.0771;-.4115,1.3331,-2.5433;-.4038,1.8431,-3.3589;2.2513,-.9007,-.4166;1.5673,-1.1235,-1.0928;3.1005,-1.0815,-.8315;-1.0562,1.0098,1.1162;-.2323,1.2795,.6477;-1.1866,.0756,.8517;1.2143,1.7049,-.2824;1.6908,.8538,-.2762;.7494,1.6997,-1.1395; 0.000000 0.975060 0.000000 0.974586 1.538275 0.000000 4.534531 4.912180 3.971859 0.000000 3.099608 3.588033 2.274163 2.098360 0.000000 3.260065 2.365945 3.309786 5.772448 4.672297 0.000000 5.612112 5.700499 5.058826 1.842396 3.378043 5.839389 0.000000 5.678473 5.708709 5.274542 2.222735 3.877117 5.857006 0.962369 0.000000 4.396765 3.700835 4.072123 5.901610 4.797958 1.742737 5.652066 5.875612 0.000000 4.286213 3.710285 3.857841 6.019187 4.634400 2.186116 5.969181 6.308196 0.962593 0.000000 5.106592 5.084570 4.522931 2.162004 3.063316 4.984081 0.975270 1.522842 4.691657 5.021732 0.000000 4.248701 3.668267 3.809165 5.036847 4.125513 2.089932 4.688715 4.943578 0.978125 1.531602 3.723223 0.000000 2.807521 3.164298 1.858805 2.965867 0.988085 4.031123 3.926535 4.443258 4.039862 3.757927 3.388879 3.473889 0.000000 3.529235 3.926594 2.556276 3.481108 1.558320 4.685476 4.421311 5.070980 4.447138 3.996496 3.918145 3.935967 0.962369 0.000000 4.039357 4.585254 3.501174 0.978126 1.727559 5.819410 2.812352 3.124183 6.112020 6.126906 3.012440 5.334894 2.703377 3.201980 0.000000 3.495439 4.023491 3.168006 1.537057 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0.5180379 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= 1.48D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.44102679e+00 1.14079166e+00 5.38308440e-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 0.001092157 -0.001566348 -0.001621059 -0.000638353 0.002933323 -0.001300749 -0.001911316 -0.000697296 0.002735286 -0.000295184 0.001237968 0.001915927 0.000537465 -0.000535025 0.000824887 -0.001312066 0.000803149 0.000276353 -0.000263257 -0.002479377 0.002483402 0.003415396 0.001773333 0.000457943 -0.000200214 0.002106648 -0.001167064 -0.002879302 -0.001796136 -0.000837026 -0.003181501 0.001304248 -0.002851588 0.001846132 -0.000563724 0.003031224 0.000250929 0.001119920 -0.002023282 -0.002416567 -0.001467016 0.000333312 -0.000035409 -0.002154401 0.000859253 0.001794270 0.001079276 -0.002477986 0.002159802 -0.001721803 0.001145336 0.000314625 0.001214119 -0.002634287 -0.000454788 0.000392790 0.002530406 -0.000688758 -0.000625822 -0.000995716 0.002729762 -0.000487927 -0.000810386 -0.000769005 0.001251709 0.001072190 0.000656173 0.000633815 0.000008506 -0.000570352 -0.001732125 -0.000276974 0.000205427 0.002248335 0.001569414 0.001959961 -0.002365630 0.000507223 -0.001346024 0.000093996 -0.002754546 0.003415396 0.001625280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.328500411215 -688.328501195455 -0.000000784240 -688.328501196812 -0.000000001357 -688.328501204181 -0.000000007369 -688.328501204461 -0.000000000280 -688.328501204462 -0.000000000001 -688.328501204 6 6.859578684284e+02 -2.846556671398e+03 8.624551745395e+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) PT7957.800S Sat Oct 1 11:47:01 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 -0.700663 0.382694 0.346054 0.402552 0.400287 0.427299 -0.712098 0.307378 -0.716562 0.312835 0.405678 0.409113 -0.763875 0.346745 -0.752357 0.362936 -0.781706 0.349156 -0.749143 0.391500 0.345826 -0.814817 0.397705 0.400962 -0.738896 0.376059 0.365337 0.00000 -19.12983 -19.12945 -19.12852 -19.12557 -19.12378 -19.11949 -19.11507 -19.11447 -19.11381 -1.02933 -1.02156 -1.01869 -1.01425 -1.00938 -1.00667 -1.00053 -0.99259 -0.99198 -0.54710 -0.54233 -0.53917 -0.53292 -0.52808 -0.52661 -0.52431 -0.52107 -0.52012 -0.43986 -0.42630 -0.41619 -0.40779 -0.40195 -0.39389 -0.39050 -0.38705 -0.37002 -0.33090 -0.32888 -0.32673 -0.32598 -0.32295 -0.31847 -0.31800 -0.31662 -0.31520 0.00483 0.03753 0.04660 0.05300 0.07201 0.08397 0.09373 0.10397 0.10717 0.11822 0.12373 0.13625 0.13841 0.14455 0.15338 0.15414 0.16202 0.16500 0.17794 0.18145 0.18727 0.19216 0.19572 0.20802 0.21025 0.21684 0.22086 0.22826 0.23683 0.23782 0.25295 0.25510 0.25861 0.26504 0.26976 0.27302 0.27408 0.27733 0.28139 0.28225 0.28824 0.29033 0.29236 0.32613 0.33500 0.36682 0.38345 0.40717 0.43022 0.45589 0.46523 0.47796 0.49766 0.50184 0.50955 0.51912 0.53173 0.53740 0.55472 0.56600 0.57252 0.57567 0.58301 0.60034 0.61085 0.62213 0.63890 0.65569 0.67002 0.67563 0.68244 0.69297 0.91987 0.93359 0.95191 0.95786 0.96344 0.97947 0.99620 1.00124 1.00747 1.02989 1.03358 1.03475 1.04636 1.05271 1.06068 1.06344 1.07356 1.08170 1.08780 1.09516 1.09745 1.10710 1.11680 1.12717 1.13408 1.15929 1.20967 1.22985 1.24435 1.25441 1.26091 1.27247 1.28409 1.29091 1.30010 1.32553 1.33160 1.34710 1.35538 1.36682 1.37626 1.39474 1.41042 1.43154 1.43791 1.44513 1.46282 1.46936 1.49031 1.49212 1.53017 1.53783 1.55694 1.57588 1.58422 1.59068 1.61794 1.63141 1.65259 1.65849 1.68400 1.69245 1.69681 1.71579 1.72496 1.73721 1.76758 1.77976 1.79995 1.80475 1.83856 1.85238 2.02297 2.03222 2.04525 2.05344 2.07132 2.17836 2.21688 2.24976 2.29913 2.30219 2.31909 2.34397 2.35807 2.36538 2.40273 2.44735 2.46164 2.50968 2.53372 2.54632 2.55986 2.58985 2.60374 2.68418 2.69539 2.71373 2.71477 2.72478 2.73833 2.75242 2.76013 2.79240 2.79709 2.82692 2.84932 2.87582 3.06265 3.07043 3.08033 3.08304 3.09684 3.10364 3.11426 3.11780 3.14004 3.14024 3.14869 3.15355 3.16733 3.17244 3.17951 3.19961 3.21177 3.21619 3.29723 3.30599 3.31603 3.31916 3.32965 3.33888 3.34892 3.37260 3.38442 3.68603 3.70081 3.70695 3.71605 3.72361 3.73567 3.74928 3.76392 3.80649 3.90942 3.91569 3.92367 3.92967 3.93131 3.94042 3.94283 3.95539 3.96109 5.00677 5.01454 5.01774 5.03208 5.03481 5.03976 5.05570 5.07263 5.22610 5.33128 5.37916 5.39630 5.41445 5.44102 5.45685 5.46920 5.49144 5.52032 5.64873 5.65412 5.66963 5.68222 5.69010 5.70356 5.71895 5.75067 5.78780 49.86905 49.89044 49.90528 49.90970 49.92198 49.93461 49.94704 49.95626 49.98759 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 -0.735746 0.390554 0.370182 0.399672 0.384211 0.413241 -0.738876 0.317716 -0.735817 0.318629 0.413945 0.418196 -0.760532 0.353486 -0.757150 0.376656 -0.769115 0.355272 -0.741016 0.388492 0.349096 -0.810404 0.400652 0.401241 -0.732587 0.364751 0.365252 -0.00000 1.40392557e+00 8.24867868e-01 6.66673542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5684 2.0966 1.6945 4.4722 -65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644 -2.9213 -4.3788 7.3001 0.9512 8.5539 -12.2644 108.5210 47.4903 46.6796 -9.3411 28.1446 -16.3194 -17.8604 -23.1675 -23.0754 -16.8222 -1475.9190 -891.1190 -480.1449 104.2423 77.1125 -64.5467 -96.4134 26.4454 -36.6258 -446.9255 -268.0170 -204.5802 -46.2343 33.8435 -1.5403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3285012 4.981E-9 1.526E-5 11.717463,-9.6705608,-2.0469022,5.15137,0.9761494,-1.2167397 C01 [X(H18O9)] -0.5384408 -0.176924 -1.6657272 0.000004742 -0.000036265 -0.000012764 -0.000010135 0.000000161 -0.000010047 -0.000008540 0.000036869 0.000015915 0.000016252 -0.000016708 -0.000000763 0.000007994 0.000009668 0.000004612 -0.000013627 -0.000010836 0.000014833 -0.000015584 0.000015038 -0.000006429 0.000010924 0.000006971 -0.000003728 0.000003994 0.000000811 -0.000028345 -0.000010905 0.000001927 0.000004906 0.000004944 0.000014936 0.000014929 0.000019756 -0.000002755 0.000002485 -0.000016536 -0.000021802 -0.000022881 -0.000001899 -0.000001988 0.000025927 0.000002762 0.000005630 0.000032231 -0.000006716 0.000006035 -0.000033281 -0.000010724 0.000010436 -0.000013139 0.000006960 -0.000025909 -0.000013461 -0.000006974 -0.000021484 0.000028769 -0.000004219 -0.000018107 0.000010142 0.000003814 0.000003963 -0.000011041 0.000000093 0.000002921 0.000000298 -0.000015712 0.000003423 -0.000007333 0.000007997 0.000010865 0.000008596 0.000021300 -0.000016965 -0.000028628 -0.000004680 0.000014553 -0.000000677 0.000014720 0.000028611 0.000028875 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:.1133,-1.3362,-2.0556;-.1153,-.4188,-2.3074;-.449,-1.5322,-1.279;.9863,-1.3066,2.4033;-.3974,-2.0309,.9465;-1.2934,1.6295,-2.138;.3868,.1536,3.3537;1.1017,.7811,3.5172;-2.5992,1.998,-.9785;-3.3404,1.3971,-1.1247;-.125,.5387,2.6099;-2.1341,1.6427,-.1888;-1.1682,-1.7785,.3835;-1.8955,-2.363,.6292;1.1538,-2.0667,1.8076;1.6789,-1.6985,1.0684;-.4626,1.3644,-2.5958;-.4871,1.7733,-3.4693;2.3217,-.9398,-.4819;1.6163,-1.1525,-1.14;3.1596,-1.1828,-.8942;-.9882,.939,1.0386;-.1687,1.1996,.5561;-1.1322,-.0004,.7965;1.2689,1.67,-.4064;1.7717,.8314,-.397;.7884,1.6526,-1.2577; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF25 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:.1133,-1.3362,-2.0556;-.1153,-.4188,-2.3074;-.449,-1.5322,-1.279;.9863,-1.3066,2.4033;-.3974,-2.0309,.9465;-1.2934,1.6295,-2.138;.3868,.1536,3.3537;1.1017,.7811,3.5172;-2.5992,1.998,-.9785;-3.3404,1.3971,-1.1247;-.125,.5387,2.6099;-2.1341,1.6427,-.1888;-1.1682,-1.7785,.3835;-1.8955,-2.363,.6292;1.1538,-2.0667,1.8076;1.6789,-1.6985,1.0684;-.4626,1.3644,-2.5958;-.4871,1.7733,-3.4693;2.3217,-.9398,-.4819;1.6163,-1.1525,-1.14;3.1596,-1.1828,-.8942;-.9882,.939,1.0386;-.1687,1.1996,.5561;-1.1322,-.0004,.7965;1.2689,1.67,-.4064;1.7716,.8314,-.397;.7884,1.6526,-1.2577; Optimization 9Agua-solo CONF25 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/CONF25/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 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 23 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 10 12 22 22 14 24 16 19 18 27 20 21 26 23 24 25 26 27 0.9784 0.9786 1.7695 1.8395 1.8281 1.8425 0.9801 0.9874 1.7745 1.7847 0.985 0.9651 0.9816 0.9653 0.983 1.8369 1.8206 0.9649 1.8257 0.9787 1.8418 0.9648 1.8544 0.9879 0.9649 1.8566 0.986 0.9807 1.7929 0.9778 0.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 2 2 3 1 4 4 8 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 11 11 12 12 23 23 23 26 17 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 25 25 25 27 3 20 20 13 8 11 11 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 23 24 24 26 27 27 25 104.941 103.5503 95.6434 167.0859 111.2066 95.1445 105.0463 109.563 95.7997 105.0692 104.2314 127.5673 93.8289 106.7588 96.0043 123.1846 97.4637 105.0144 95.4459 167.971 110.3204 123.8911 84.8452 106.5807 101.0567 127.2011 102.8776 123.9833 104.5419 106.3325 91.3902 121.1356 94.911 94.0944 95.2251 96.3956 104.7358 100.4908 93.9366 104.224 164.2926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 7 13 9 7 9 1 11 22 13 19 1 7 13 9 7 9 1 11 22 13 19 2 4 5 6 11 12 20 22 23 24 26 2 4 5 6 11 12 20 22 23 24 26 17 15 15 17 22 22 19 12 25 22 25 17 15 15 17 22 22 19 12 25 22 25 7 6 11 3 5 1 5 23 1 4 2 7 6 11 3 5 1 5 23 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9802 170.581 172.0378 168.5656 170.5721 170.6966 190.1361 178.0462 173.5576 167.5323 177.7285 186.5708 192.5254 190.5969 183.1797 172.823 189.5013 193.5804 177.3845 176.1699 173.4528 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 D66 D67 D68 D69 D70 D71 D72 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 8 8 11 11 4 4 8 8 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 3 5 5 5 14 14 14 4 5 15 15 15 2 6 18 16 16 20 20 21 21 11 11 12 12 24 24 23 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 16 16 19 19 19 27 27 27 25 25 25 25 25 25 25 25 25 25 25 25 27 27 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 5 16 5 16 23 24 23 24 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 11 12 23 11 12 23 11 12 23 19 19 20 21 26 25 25 25 23 27 23 27 23 27 26 27 26 27 26 27 17 17 -16.5785 -146.1848 82.5709 -114.8351 115.5586 -15.6856 -94.5517 11.1154 120.5426 -105.9963 16.4417 14.8311 148.2922 -89.2697 -31.5718 -156.3485 65.6166 -141.0845 -45.2392 -33.6466 62.1987 -71.8628 32.9425 39.6845 144.4897 -53.2382 87.0567 -138.924 53.4727 -166.2324 -32.213 29.3895 -75.5823 139.4346 34.4629 120.6538 15.4531 -99.4525 155.3469 27.0612 -78.1395 -128.4959 64.2062 -33.2715 -23.9933 168.7088 71.2311 89.5418 -77.7562 -175.2339 -89.541 9.7048 -28.3091 -148.441 66.5677 -62.2576 47.4759 168.3645 -28.1632 -122.7461 74.402 -20.1809 -177.65 87.7671 61.9068 166.9619 -131.5541 -26.4991 -34.094 70.9611 -15.3836 86.4883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00017 0.00023 0.00082 0.00118 0.00153 0.00172 0.00195 0.00210 0.00262 0.00290 0.00349 0.00371 0.00436 0.00457 0.00497 0.00600 0.00633 0.00675 0.00719 0.00768 0.00811 0.00844 0.00858 0.00910 0.00958 0.00971 0.01015 0.01028 0.01067 0.01190 0.01214 0.01268 0.01286 0.01320 0.01369 0.01400 0.01418 0.01437 0.01521 0.01537 0.01625 0.01683 0.01760 0.01823 0.01911 0.01994 0.02049 0.03387 0.03656 0.03877 0.03989 0.04346 0.04780 0.05093 0.05338 0.06246 0.35036 0.35868 0.38498 0.41214 0.41424 0.43363 0.43449 0.43839 0.45057 0.45329 0.45810 0.46700 0.47264 0.52617 0.52694 0.52769 0.52783 0.52828 Angle between quadratic step and forces= 73.45 degrees. 1 2 3 0.00171433 0.00000532 0.00000000 0.00001671 0.00000410 0.00000410 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 R31 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 A60 A61 A62 A63 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 D66 D67 D68 D69 D70 D71 D72 1.84889 1.84923 3.34380 3.47615 3.45468 3.48183 1.85209 1.86586 3.35324 3.37266 1.86131 1.82383 1.85496 1.82414 1.85764 3.47120 3.44048 1.82336 3.45005 1.84939 3.48054 1.82313 3.50424 1.86678 1.82348 3.50850 1.86331 1.85334 3.38809 1.84778 1.84758 1.83157 1.80729 1.66929 2.91620 1.94092 1.66058 1.83340 1.91224 1.67202 1.83380 1.81918 2.22647 1.63762 1.86329 1.67559 2.14998 1.70106 1.83285 1.66584 2.93165 1.92545 2.16231 1.48083 1.86018 1.76377 2.22008 1.79555 2.16392 1.82460 1.85585 1.59506 2.11422 1.65651 1.64226 1.66199 1.68242 1.82799 1.75390 1.63950 1.81905 2.86745 3.03379 3.00162 2.97720 3.00263 2.94202 2.97704 2.97922 3.31850 3.10749 3.02915 2.92399 3.10195 3.25628 3.36020 3.32654 3.19709 3.01633 3.30742 3.37861 3.09594 3.07475 3.02732 -0.28935 -2.55141 1.44113 -2.00425 2.01688 -0.27377 -1.65024 0.19400 2.10386 -1.84998 0.28696 0.25885 2.58819 -1.55805 -0.55103 -2.72880 1.14523 -2.46239 -0.78957 -0.58724 1.08557 -1.25424 0.57495 0.69262 2.52182 -0.92918 1.51943 -2.42468 0.93328 -2.90130 -0.56222 0.51294 -1.31916 2.43359 0.60149 2.10581 0.26971 -1.73577 2.71131 0.47231 -1.36379 -2.24268 1.12061 -0.58070 -0.41876 2.94452 1.24322 1.56280 -1.35710 -3.05841 -1.56278 0.16938 -0.49409 -2.59078 1.16183 -1.08660 0.82861 2.93851 -0.49154 -2.14232 1.29856 -0.35222 -3.10058 1.53183 1.08048 2.91404 -2.29605 -0.46250 -0.59505 1.23850 -0.26849 1.50951 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -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 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00005 0.00023 -0.00124 0.00042 0.00154 -0.00009 -0.00002 0.00056 -0.00079 0.00004 0.00001 -0.00010 0.00001 0.00004 0.00135 -0.00003 0.00001 0.00107 0.00010 -0.00171 -0.00000 0.00294 0.00001 0.00002 0.00002 -0.00010 -0.00004 0.00140 0.00002 -0.00020 0.00006 -0.00058 -0.00039 -0.00019 -0.00084 0.00076 -0.00002 0.00178 -0.00004 0.00003 0.00092 0.00314 -0.00291 -0.00016 -0.00026 -0.00122 -0.00033 0.00001 -0.00115 0.00070 -0.00261 -0.00449 0.00240 0.00013 0.00063 0.00449 0.00013 0.00079 0.00156 -0.00008 0.00059 -0.00275 -0.00001 -0.00066 -0.00018 0.00036 0.00022 -0.00159 0.00003 -0.00001 -0.00213 0.00000 -0.00046 0.00040 0.00044 -0.00058 0.00051 0.00061 -0.00018 0.00060 0.00081 0.00132 -0.00034 0.00036 -0.00056 0.00090 0.00004 0.00008 0.00023 -0.00031 0.00053 0.00140 -0.00022 -0.00247 0.00503 -0.00082 -0.00191 0.00559 -0.00026 -0.01298 -0.01370 0.00186 0.00309 0.00023 0.00192 0.00315 0.00029 0.01467 0.01124 0.01373 -0.00079 -0.00219 -0.00064 -0.00204 -0.00041 -0.00025 -0.00115 -0.00099 0.00123 -0.00715 -0.00123 0.00148 -0.00690 -0.00098 -0.00013 -0.00037 0.00185 0.00161 -0.00173 -0.00163 0.00292 0.00302 0.00125 0.00134 -0.00187 -0.00187 -0.00193 -0.00114 -0.00114 -0.00120 -0.00201 -0.00201 -0.00207 0.00377 0.00310 -0.00323 -0.00375 -0.00217 0.01250 0.01024 0.01413 -0.00207 -0.00194 -0.00170 -0.00157 -0.00155 -0.00142 0.00245 0.00234 0.00271 0.00260 0.00318 0.00307 -0.01048 -0.01212 0.00014 -0.00005 0.00023 -0.00124 0.00042 0.00154 -0.00009 -0.00002 0.00056 -0.00079 0.00004 0.00001 -0.00010 0.00001 0.00004 0.00135 -0.00003 0.00001 0.00107 0.00010 -0.00171 -0.00000 0.00294 0.00000 0.00002 0.00002 -0.00010 -0.00003 0.00140 0.00002 -0.00020 0.00006 -0.00058 -0.00039 -0.00021 -0.00084 0.00076 -0.00002 0.00178 -0.00004 0.00003 0.00092 0.00314 -0.00291 -0.00016 -0.00026 -0.00122 -0.00033 0.00001 -0.00115 0.00070 -0.00262 -0.00451 0.00240 0.00011 0.00062 0.00450 0.00012 0.00079 0.00157 -0.00008 0.00059 -0.00275 -0.00001 -0.00066 -0.00018 0.00036 0.00022 -0.00159 0.00003 -0.00000 -0.00214 0.00001 -0.00047 0.00040 0.00045 -0.00058 0.00050 0.00061 -0.00018 0.00060 0.00081 0.00132 -0.00034 0.00036 -0.00056 0.00090 0.00004 0.00008 0.00023 -0.00031 0.00053 0.00140 -0.00022 -0.00247 0.00502 -0.00083 -0.00190 0.00558 -0.00026 -0.01298 -0.01370 0.00186 0.00309 0.00023 0.00192 0.00315 0.00029 0.01468 0.01123 0.01373 -0.00079 -0.00219 -0.00064 -0.00204 -0.00041 -0.00024 -0.00115 -0.00099 0.00123 -0.00715 -0.00123 0.00149 -0.00690 -0.00098 -0.00012 -0.00037 0.00185 0.00161 -0.00173 -0.00163 0.00292 0.00302 0.00125 0.00134 -0.00187 -0.00187 -0.00193 -0.00114 -0.00114 -0.00120 -0.00201 -0.00201 -0.00207 0.00377 0.00310 -0.00323 -0.00375 -0.00217 0.01250 0.01024 0.01412 -0.00207 -0.00193 -0.00170 -0.00156 -0.00155 -0.00142 0.00245 0.00235 0.00271 0.00261 0.00318 0.00308 -0.01048 -0.01212 1.84903 1.84918 3.34403 3.47491 3.45510 3.48337 1.85199 1.86584 3.35381 3.37187 1.86135 1.82384 1.85486 1.82415 1.85768 3.47256 3.44045 1.82337 3.45112 1.84948 3.47883 1.82313 3.50718 1.86678 1.82350 3.50852 1.86322 1.85331 3.38949 1.84780 1.84738 1.83162 1.80671 1.66890 2.91599 1.94008 1.66134 1.83338 1.91401 1.67199 1.83383 1.82010 2.22961 1.63471 1.86313 1.67533 2.14876 1.70074 1.83286 1.66470 2.93235 1.92284 2.15780 1.48323 1.86030 1.76440 2.22458 1.79568 2.16470 1.82617 1.85577 1.59565 2.11146 1.65650 1.64159 1.66181 1.68278 1.82821 1.75231 1.63953 1.81905 2.86530 3.03380 3.00115 2.97760 3.00308 2.94145 2.97754 2.97983 3.31832 3.10809 3.02996 2.92531 3.10161 3.25664 3.35964 3.32744 3.19713 3.01641 3.30765 3.37830 3.09647 3.07614 3.02710 -0.29182 -2.54639 1.44031 -2.00615 2.02246 -0.27403 -1.66322 0.18030 2.10573 -1.84689 0.28719 0.26077 2.59134 -1.55776 -0.53635 -2.71757 1.15895 -2.46318 -0.79176 -0.58789 1.08353 -1.25465 0.57471 0.69148 2.52084 -0.92795 1.51227 -2.42591 0.93476 -2.90821 -0.56320 0.51282 -1.31953 2.43545 0.60310 2.10408 0.26808 -1.73285 2.71433 0.47355 -1.36245 -2.24454 1.11874 -0.58262 -0.41990 2.94338 1.24202 1.56079 -1.35912 -3.06048 -1.55902 0.17248 -0.49731 -2.59454 1.15966 -1.07410 0.83885 2.95263 -0.49361 -2.14426 1.29686 -0.35379 -3.10213 1.53041 1.08293 2.91638 -2.29334 -0.45989 -0.59187 1.24158 -0.27897 1.49738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.008035 0.001715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.870179e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 609.8319895091 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) -0.0266172801 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978390 0.000000 0.978573 1.551949 0.000000 4.543576 4.918543 3.958578 0.000000 3.123447 3.642299 2.281337 2.135669 0.000000 3.283448 2.369030 3.383404 5.868602 4.869853 0.000000 5.617306 5.712059 5.000278 1.842504 3.343843 5.929549 0.000000 6.042844 6.070208 5.546217 2.369134 4.094250 6.199801 0.965128 0.000000 4.431121 3.711725 4.144457 5.934039 4.978562 1.784733 5.575508 5.948892 0.000000 4.501729 3.885555 4.118882 6.202991 4.970202 2.295820 5.957751 6.454409 0.965292 0.000000 5.033687 5.009622 4.417823 2.163957 3.073012 5.009671 0.981602 1.544956 4.596495 5.002275 0.000000 4.172421 3.579613 3.756073 5.015318 4.219003 2.122776 4.595785 4.994686 0.983021 1.546454 3.617654 0.000000 2.790544 3.193486 1.828140 2.990606 0.987369 4.241208 3.869454 4.639364 4.262007 4.132503 3.378420 3.600607 0.000000 3.506806 3.946226 2.534561 3.545076 1.566937 4.894929 4.354872 5.216215 4.700962 4.393540 3.934104 4.095328 0.964878 0.000000 4.066961 4.610771 3.518787 0.980083 1.774459 5.934464 2.812141 3.321957 6.194278 6.387020 3.011096 5.343641 2.739088 3.282392 0.000000 3.513004 4.031446 3.172675 1.554120 2.106202 5.494618 3.212854 3.532532 6.013016 6.291737 3.261185 5.223267 2.929393 3.662008 0.978653 0.000000 2.813688 1.839501 3.181933 5.850158 4.907188 0.984962 6.130571 6.336922 2.753595 3.232164 5.281545 2.943640 4.387718 5.133030 5.811626 5.233896 0.000000 3.468163 2.508725 3.965517 6.792909 5.829187 1.563090 7.066821 7.233275 3.273459 3.712112 6.213806 3.673051 5.284248 5.990898 6.729298 6.110267 0.964760 0.000000 2.740511 3.089143 2.943325 3.200371 3.259491 4.734220 4.432971 4.521460 5.752651 6.159049 4.210893 5.158392 3.692145 4.587454 2.806408 1.841822 4.186908 4.916768 0.000000 1.769462 2.213480 2.104554 3.602193 3.029914 4.147482 4.838480 5.068908 5.265200 5.574013 4.466977 4.773144 3.235257 4.114428 3.120642 2.275780 3.574312 4.290660 0.987859 0.000000 3.263775 3.647734 3.645861 3.951221 4.093850 5.411609 5.245846 5.249114 6.579445 6.997103 5.102049 6.041858 4.551655 5.409949 3.479145 2.512015 4.743862 5.354269 0.964943 1.563041 0.000000 3.995443 3.715012 3.430622 3.286867 3.029467 3.265047 2.804830 3.245932 2.790297 3.228440 1.836883 1.820624 2.801061 3.448781 3.770051 3.751083 3.696779 4.611752 4.098455 3.987987 5.044019 0.000000 3.651103 3.289664 3.302912 3.320667 3.261982 2.950919 3.037914 3.249179 2.983301 3.594994 2.157890 2.147995 3.146014 3.959700 3.739444 3.474899 3.169896 4.078543 3.443355 3.405184 4.342465 0.986023 0.000000 3.386688 3.292901 2.668518 2.962363 2.164523 3.360616 2.978302 3.606008 3.049056 3.243547 2.143188 2.162020 1.825689 2.488469 3.243015 3.295365 3.717373 4.664675 3.800798 3.554081 4.761925 0.980746 1.557582 0.000000 3.618380 3.145378 3.737296 4.102967 4.278270 3.092826 4.149159 4.026530 3.923960 4.672936 3.510080 3.410048 4.296000 5.229860 4.344868 3.700010 2.808054 3.532096 2.815202 2.936889 3.457096 2.777932 1.792901 3.162684 0.000000 3.193646 2.961978 3.360972 3.609653 3.834381 3.614190 4.055223 3.971515 4.561098 5.194478 3.567124 3.994508 4.007927 4.970454 3.693381 2.925160 3.179711 3.927833 1.856618 2.124121 2.496161 3.112761 2.192942 3.247861 0.977803 0.000000 3.166266 2.491881 3.416837 4.711515 4.453361 2.260393 4.865443 4.863879 3.416608 4.138824 4.127079 3.111814 4.277137 5.185435 4.833446 4.175320 1.854363 2.555925 3.110196 2.927028 3.714073 2.989695 2.100256 3.261992 0.977699 1.543307 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:.8445,2.0131,1.0955;1.588,1.5978,.6139;.3873,1.2717,1.5415;-2.9,-.3251,.0202;-1.5788,.1187,1.6384;2.9664,-.1994,-.0806;-2.649,-1.9917,-.7243;-2.7564,-1.9655,-1.6831;2.8059,-1.9033,.4255;2.9242,-1.9692,1.3812;-1.6787,-2.0087,-.5769;1.8347,-1.958,.2838;-.7054,-.1066,2.04;-.8834,-.4223,2.9342;-2.8939,.5199,.5167;-2.364,1.1328,-.0322;2.8399,.7205,-.4092;3.7196,1.0686,-.5985;-1.07,2.1483,-.8608;-.3829,2.2456,-.1578;-1.2231,3.0328,-1.2148;.0751,-1.7158,-.1157;.234,-1.0383,-.8143;-.149,-1.1987,.6869;.608,.2181,-2.0374;-.0248,.9159,-1.7751;1.4467,.4811,-1.6093; 0.8835884 0.6128929 0.5180379 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= 1.48D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.328501204473 -688.328501204 1 6.859578664788e+02 -2.846556661753e+03 8.624551668435e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.96D+01 1.78D+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= 1.24D+00 1.71D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.11D-02 1.17D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.73D-05 6.08D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.97D-08 2.41D-05. 44 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.86D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.59D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 452 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.571 -0.118 98.017 2.324 -2.119 97.560 95.065 0.060 90.427 1.977 -2.536 91.386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3704.900S Sat Oct 1 11:54:49 2022 -19.12983 -19.12945 -19.12852 -19.12557 -19.12378 -19.11949 -19.11507 -19.11447 -19.11381 -1.02933 -1.02156 -1.01869 -1.01425 -1.00938 -1.00667 -1.00053 -0.99259 -0.99198 -0.54710 -0.54233 -0.53917 -0.53292 -0.52808 -0.52661 -0.52431 -0.52107 -0.52012 -0.43986 -0.42630 -0.41619 -0.40779 -0.40195 -0.39389 -0.39050 -0.38705 -0.37002 -0.33090 -0.32888 -0.32673 -0.32598 -0.32295 -0.31847 -0.31800 -0.31662 -0.31520 0.00483 0.03753 0.04660 0.05300 0.07201 0.08397 0.09373 0.10397 0.10717 0.11822 0.12373 0.13625 0.13841 0.14455 0.15338 0.15414 0.16202 0.16500 0.17794 0.18145 0.18727 0.19216 0.19572 0.20802 0.21025 0.21684 0.22086 0.22826 0.23683 0.23782 0.25295 0.25510 0.25861 0.26504 0.26976 0.27302 0.27408 0.27733 0.28139 0.28225 0.28824 0.29033 0.29236 0.32613 0.33500 0.36682 0.38345 0.40717 0.43022 0.45589 0.46523 0.47796 0.49766 0.50184 0.50955 0.51912 0.53173 0.53740 0.55472 0.56600 0.57252 0.57567 0.58301 0.60034 0.61085 0.62213 0.63890 0.65569 0.67002 0.67563 0.68244 0.69297 0.91987 0.93359 0.95191 0.95786 0.96344 0.97947 0.99620 1.00124 1.00747 1.02989 1.03358 1.03475 1.04636 1.05271 1.06068 1.06344 1.07356 1.08170 1.08780 1.09516 1.09745 1.10710 1.11680 1.12717 1.13408 1.15929 1.20967 1.22985 1.24435 1.25441 1.26091 1.27247 1.28409 1.29091 1.30010 1.32553 1.33160 1.34710 1.35538 1.36682 1.37626 1.39474 1.41042 1.43154 1.43791 1.44513 1.46282 1.46936 1.49031 1.49212 1.53017 1.53783 1.55694 1.57588 1.58422 1.59068 1.61794 1.63141 1.65259 1.65849 1.68400 1.69245 1.69681 1.71579 1.72496 1.73721 1.76758 1.77976 1.79995 1.80475 1.83856 1.85238 2.02297 2.03222 2.04525 2.05344 2.07132 2.17836 2.21688 2.24976 2.29913 2.30219 2.31909 2.34397 2.35807 2.36538 2.40273 2.44735 2.46164 2.50968 2.53372 2.54632 2.55986 2.58985 2.60374 2.68418 2.69539 2.71373 2.71477 2.72478 2.73833 2.75242 2.76013 2.79240 2.79709 2.82692 2.84932 2.87582 3.06265 3.07043 3.08033 3.08304 3.09684 3.10364 3.11426 3.11780 3.14004 3.14024 3.14869 3.15355 3.16733 3.17244 3.17951 3.19961 3.21177 3.21619 3.29723 3.30599 3.31603 3.31916 3.32965 3.33888 3.34892 3.37260 3.38442 3.68603 3.70081 3.70695 3.71605 3.72361 3.73567 3.74928 3.76392 3.80649 3.90942 3.91569 3.92367 3.92967 3.93131 3.94042 3.94283 3.95539 3.96109 5.00677 5.01454 5.01774 5.03208 5.03481 5.03976 5.05570 5.07263 5.22610 5.33128 5.37916 5.39630 5.41445 5.44102 5.45685 5.46920 5.49144 5.52033 5.64873 5.65412 5.66963 5.68222 5.69010 5.70356 5.71895 5.75067 5.78780 49.86905 49.89044 49.90528 49.90970 49.92198 49.93461 49.94704 49.95626 49.98759 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 -0.735746 0.390554 0.370182 0.399672 0.384211 0.413241 -0.738876 0.317716 -0.735817 0.318629 0.413945 0.418196 -0.760532 0.353486 -0.757150 0.376656 -0.769115 0.355272 -0.741016 0.388492 0.349096 -0.810404 0.400652 0.401241 -0.732587 0.364751 0.365252 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 0.024989 -0.007215 0.001009 -0.022836 0.019178 -0.000603 -0.003427 -0.008511 -0.002584 0.00000 1.40392560e+00 8.24867827e-01 6.66673530e-01 1.02570938e+02 -1.17588971e-01 9.80165526e+01 2.32427392e+00 -2.11910581e+00 9.75604590e+01 -1.9727 0.0004 0.0010 0.0010 13.2303 13.6359 45.9634 48.8247 55.1788 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 45.4919 48.6997 55.1158 61.3974 63.6335 78.5099 86.8344 96.1237 150.8784 163.6041 186.2468 187.9085 191.7280 197.5572 201.2703 204.7242 224.6073 226.7875 231.4967 232.2205 238.5825 243.9663 273.9730 277.0369 293.3603 295.8898 406.2358 416.4069 434.6351 447.5655 463.2524 493.8747 543.0405 550.3056 581.7181 591.2903 625.5706 653.9979 701.0952 708.6432 711.8332 726.6186 743.8645 774.5151 796.4412 860.7948 895.3234 920.0932 1601.9061 1604.7337 1609.0189 1626.1602 1634.0213 1638.4959 1639.3213 1647.9480 1653.4729 3319.9050 3335.1089 3353.7168 3383.6979 3435.8280 3461.1409 3492.5262 3511.5895 3521.9624 3530.6023 3544.2283 3552.8456 3571.6965 3827.4827 3830.3482 3833.3129 3834.1005 3835.6880 5.9947 5.7354 6.0208 5.1943 6.5339 7.3578 6.6778 7.2593 5.4915 2.4795 5.2196 4.0128 3.6078 5.5379 5.2794 5.6774 4.8319 4.6109 3.2115 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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:.1133,-1.3362,-2.0556;-.1153,-.4188,-2.3074;-.449,-1.5322,-1.279;.9863,-1.3066,2.4033;-.3974,-2.0309,.9465;-1.2934,1.6295,-2.138;.3868,.1536,3.3537;1.1017,.7811,3.5172;-2.5992,1.998,-.9785;-3.3404,1.3971,-1.1247;-.125,.5387,2.6099;-2.1341,1.6427,-.1888;-1.1682,-1.7785,.3835;-1.8955,-2.363,.6292;1.1538,-2.0667,1.8076;1.6789,-1.6985,1.0684;-.4626,1.3644,-2.5958;-.4871,1.7733,-3.4693;2.3217,-.9398,-.4819;1.6163,-1.1525,-1.14;3.1596,-1.1828,-.8942;-.9882,.939,1.0386;-.1687,1.1996,.5561;-1.1322,-.0004,.7965;1.2689,1.67,-.4064;1.7717,.8314,-.397;.7884,1.6526,-1.2577; 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:.1133,-1.3362,-2.0556;-.1153,-.4188,-2.3074;-.449,-1.5322,-1.279;.9863,-1.3066,2.4033;-.3974,-2.0309,.9465;-1.2934,1.6295,-2.138;.3868,.1536,3.3537;1.1017,.7811,3.5172;-2.5992,1.998,-.9785;-3.3404,1.3971,-1.1247;-.125,.5387,2.6099;-2.1341,1.6427,-.1888;-1.1682,-1.7785,.3835;-1.8955,-2.363,.6292;1.1538,-2.0667,1.8076;1.6789,-1.6985,1.0684;-.4626,1.3644,-2.5958;-.4871,1.7733,-3.4693;2.3217,-.9398,-.4819;1.6163,-1.1525,-1.14;3.1596,-1.1828,-.8942;-.9882,.939,1.0386;-.1687,1.1996,.5561;-1.1322,-.0004,.7965;1.2689,1.67,-.4064;1.7716,.8314,-.397;.7884,1.6526,-1.2577; 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 CONF25 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 45 609.8319895091 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) -0.0266172801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978390 0.000000 0.978573 1.551949 0.000000 4.543576 4.918543 3.958578 0.000000 3.123447 3.642299 2.281337 2.135669 0.000000 3.283448 2.369030 3.383404 5.868602 4.869853 0.000000 5.617306 5.712059 5.000278 1.842504 3.343843 5.929549 0.000000 6.042844 6.070208 5.546217 2.369134 4.094250 6.199801 0.965128 0.000000 4.431121 3.711725 4.144457 5.934039 4.978562 1.784733 5.575508 5.948892 0.000000 4.501729 3.885555 4.118882 6.202991 4.970202 2.295820 5.957751 6.454409 0.965292 0.000000 5.033687 5.009622 4.417823 2.163957 3.073012 5.009671 0.981602 1.544956 4.596495 5.002275 0.000000 4.172421 3.579613 3.756073 5.015318 4.219003 2.122776 4.595785 4.994686 0.983021 1.546454 3.617654 0.000000 2.790544 3.193486 1.828140 2.990606 0.987369 4.241208 3.869454 4.639364 4.262007 4.132503 3.378420 3.600607 0.000000 3.506806 3.946226 2.534561 3.545076 1.566937 4.894929 4.354872 5.216215 4.700962 4.393540 3.934104 4.095328 0.964878 0.000000 4.066961 4.610771 3.518787 0.980083 1.774459 5.934464 2.812141 3.321957 6.194278 6.387020 3.011096 5.343641 2.739088 3.282392 0.000000 3.513004 4.031446 3.172675 1.554120 2.106202 5.494618 3.212854 3.532532 6.013016 6.291737 3.261185 5.223267 2.929393 3.662008 0.978653 0.000000 2.813688 1.839501 3.181933 5.850158 4.907188 0.984962 6.130571 6.336922 2.753595 3.232164 5.281545 2.943640 4.387718 5.133030 5.811626 5.233896 0.000000 3.468163 2.508725 3.965517 6.792909 5.829187 1.563090 7.066821 7.233275 3.273459 3.712112 6.213806 3.673051 5.284248 5.990898 6.729298 6.110267 0.964760 0.000000 2.740511 3.089143 2.943325 3.200371 3.259491 4.734220 4.432971 4.521460 5.752651 6.159049 4.210893 5.158392 3.692145 4.587454 2.806408 1.841822 4.186908 4.916768 0.000000 1.769462 2.213480 2.104554 3.602193 3.029914 4.147482 4.838480 5.068908 5.265200 5.574013 4.466977 4.773144 3.235257 4.114428 3.120642 2.275780 3.574312 4.290660 0.987859 0.000000 3.263775 3.647734 3.645861 3.951221 4.093850 5.411609 5.245846 5.249114 6.579445 6.997103 5.102049 6.041858 4.551655 5.409949 3.479145 2.512015 4.743862 5.354269 0.964943 1.563041 0.000000 3.995443 3.715012 3.430622 3.286867 3.029467 3.265047 2.804830 3.245932 2.790297 3.228440 1.836883 1.820624 2.801061 3.448781 3.770051 3.751083 3.696779 4.611752 4.098455 3.987987 5.044019 0.000000 3.651103 3.289664 3.302912 3.320667 3.261982 2.950919 3.037914 3.249179 2.983301 3.594994 2.157890 2.147995 3.146014 3.959700 3.739444 3.474899 3.169896 4.078543 3.443355 3.405184 4.342465 0.986023 0.000000 3.386688 3.292901 2.668518 2.962363 2.164523 3.360616 2.978302 3.606008 3.049056 3.243547 2.143188 2.162020 1.825689 2.488469 3.243015 3.295365 3.717373 4.664675 3.800798 3.554081 4.761925 0.980746 1.557582 0.000000 3.618380 3.145378 3.737296 4.102967 4.278270 3.092826 4.149159 4.026530 3.923960 4.672936 3.510080 3.410048 4.296000 5.229860 4.344868 3.700010 2.808054 3.532096 2.815202 2.936889 3.457096 2.777932 1.792901 3.162684 0.000000 3.193646 2.961978 3.360972 3.609653 3.834381 3.614190 4.055223 3.971515 4.561098 5.194478 3.567124 3.994508 4.007927 4.970454 3.693381 2.925160 3.179711 3.927833 1.856618 2.124121 2.496161 3.112761 2.192942 3.247861 0.977803 0.000000 3.166266 2.491881 3.416837 4.711515 4.453361 2.260393 4.865443 4.863879 3.416608 4.138824 4.127079 3.111814 4.277137 5.185435 4.833446 4.175320 1.854363 2.555925 3.110196 2.927028 3.714073 2.989695 2.100256 3.261992 0.977699 1.543307 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:.8445,2.0131,1.0955;1.588,1.5978,.6139;.3873,1.2717,1.5415;-2.9,-.3251,.0202;-1.5788,.1187,1.6384;2.9664,-.1994,-.0806;-2.649,-1.9917,-.7243;-2.7564,-1.9655,-1.6831;2.8059,-1.9033,.4255;2.9242,-1.9692,1.3812;-1.6787,-2.0087,-.5769;1.8347,-1.958,.2838;-.7054,-.1066,2.04;-.8834,-.4223,2.9342;-2.8939,.5199,.5167;-2.364,1.1328,-.0322;2.8399,.7205,-.4092;3.7196,1.0686,-.5985;-1.07,2.1483,-.8608;-.3829,2.2456,-.1578;-1.2231,3.0328,-1.2148;.0751,-1.7158,-.1157;.234,-1.0383,-.8143;-.149,-1.1987,.6869;.608,.2181,-2.0374;-.0248,.9159,-1.7751;1.4467,.4811,-1.6093; 0.8835884 0.6128929 0.5180379 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= 1.48D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.328501204456 -688.328501204 1 6.859578693633e+02 -2.846556662727e+03 8.624551649333e+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. PT64.099S Sat Oct 1 11:54:58 2022 -19.12983 -19.12945 -19.12852 -19.12557 -19.12378 -19.11949 -19.11507 -19.11447 -19.11381 -1.02933 -1.02156 -1.01869 -1.01425 -1.00938 -1.00667 -1.00053 -0.99259 -0.99198 -0.54710 -0.54233 -0.53917 -0.53292 -0.52808 -0.52661 -0.52431 -0.52107 -0.52012 -0.43986 -0.42630 -0.41619 -0.40779 -0.40195 -0.39389 -0.39050 -0.38705 -0.37002 -0.33090 -0.32888 -0.32673 -0.32598 -0.32295 -0.31847 -0.31800 -0.31662 -0.31520 0.00483 0.03753 0.04660 0.05300 0.07201 0.08397 0.09373 0.10397 0.10717 0.11822 0.12373 0.13625 0.13841 0.14455 0.15338 0.15414 0.16202 0.16500 0.17794 0.18145 0.18727 0.19216 0.19572 0.20802 0.21025 0.21684 0.22086 0.22826 0.23683 0.23782 0.25295 0.25510 0.25861 0.26504 0.26976 0.27302 0.27408 0.27733 0.28139 0.28225 0.28824 0.29033 0.29236 0.32613 0.33500 0.36682 0.38345 0.40717 0.43022 0.45589 0.46523 0.47796 0.49766 0.50184 0.50955 0.51912 0.53173 0.53740 0.55472 0.56600 0.57252 0.57567 0.58301 0.60034 0.61085 0.62213 0.63890 0.65569 0.67002 0.67563 0.68244 0.69297 0.91987 0.93359 0.95191 0.95786 0.96344 0.97947 0.99620 1.00124 1.00747 1.02989 1.03358 1.03475 1.04636 1.05271 1.06068 1.06344 1.07356 1.08170 1.08780 1.09516 1.09745 1.10710 1.11680 1.12717 1.13408 1.15929 1.20967 1.22985 1.24435 1.25441 1.26091 1.27247 1.28409 1.29091 1.30010 1.32553 1.33160 1.34710 1.35538 1.36682 1.37626 1.39474 1.41042 1.43154 1.43791 1.44513 1.46282 1.46936 1.49031 1.49212 1.53017 1.53783 1.55694 1.57588 1.58422 1.59068 1.61794 1.63141 1.65259 1.65849 1.68400 1.69245 1.69681 1.71579 1.72496 1.73721 1.76758 1.77976 1.79995 1.80475 1.83856 1.85238 2.02297 2.03222 2.04525 2.05344 2.07132 2.17836 2.21688 2.24976 2.29913 2.30219 2.31909 2.34397 2.35807 2.36538 2.40273 2.44735 2.46164 2.50968 2.53372 2.54632 2.55986 2.58985 2.60374 2.68418 2.69539 2.71373 2.71477 2.72478 2.73833 2.75242 2.76013 2.79240 2.79709 2.82692 2.84932 2.87582 3.06265 3.07043 3.08033 3.08304 3.09684 3.10364 3.11426 3.11780 3.14004 3.14024 3.14869 3.15355 3.16733 3.17244 3.17951 3.19961 3.21177 3.21619 3.29723 3.30599 3.31603 3.31916 3.32965 3.33888 3.34892 3.37260 3.38442 3.68603 3.70081 3.70695 3.71605 3.72361 3.73567 3.74928 3.76392 3.80649 3.90942 3.91569 3.92367 3.92967 3.93131 3.94042 3.94283 3.95539 3.96109 5.00677 5.01454 5.01774 5.03208 5.03481 5.03976 5.05570 5.07263 5.22610 5.33128 5.37916 5.39630 5.41445 5.44102 5.45685 5.46920 5.49144 5.52032 5.64873 5.65412 5.66963 5.68222 5.69010 5.70356 5.71895 5.75067 5.78780 49.86905 49.89044 49.90528 49.90970 49.92198 49.93461 49.94704 49.95626 49.98759 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 -0.735746 0.390554 0.370182 0.399672 0.384211 0.413241 -0.738876 0.317716 -0.735817 0.318629 0.413945 0.418196 -0.760532 0.353486 -0.757150 0.376656 -0.769115 0.355272 -0.741016 0.388492 0.349096 -0.810404 0.400652 0.401241 -0.732587 0.364751 0.365252 -0.00000 3.5684 2.0966 1.6945 4.4722 -65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644 -2.9213 -4.3788 7.3001 0.9512 8.5539 -12.2644 108.5210 47.4903 46.6796 -9.3411 28.1446 -16.3194 -17.8604 -23.1675 -23.0754 -16.8222 -1475.9190 -891.1190 -480.1449 104.2423 77.1125 -64.5467 -96.4134 26.4454 -36.6258 -446.9255 -268.0170 -204.5802 -46.2343 33.8435 -1.5403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3285012 RMSD=7.748e-10 Dipole=-0.5384408,-0.176924,-1.6657271 Quadrupole=11.717463,-9.6705613,-2.0469017,5.1513706,0.9761488,-1.2167399 PG=C01 [X(H18O9)] 0 0.1132986224 -1.336202481 -2.0555618979 0 -0.11532408 -0.4188390851 -2.307402259 0 -0.4490110118 -1.532249376 -1.2790455127 0 0.986270312 -1.3066302546 2.4032644649 0 -0.3973649091 -2.0308946423 0.9465290031 0 -1.2934029286 1.6295068968 -2.1379550105 0 0.3868448338 0.1535867546 3.3536731586 0 1.1016682093 0.7810763941 3.5172486515 0 -2.5992167799 1.9980214096 -0.9785065444 0 -3.3403927991 1.397133795 -1.1247294633 0 -0.1250180394 0.5386523538 2.609856246 0 -2.1340624794 1.642652112 -0.1887762494 0 -1.1682232798 -1.7784550529 0.3835460404 0 -1.8954620223 -2.363047436 0.6292395282 0 1.1537582679 -2.0666906905 1.8075979967 0 1.6788794631 -1.6985463792 1.0683554215 0 -0.4625884947 1.3644150139 -2.5958023046 0 -0.4870882413 1.7733134755 -3.4692801705 0 2.3217005235 -0.9398338548 -0.481949487 0 1.6163183935 -1.1524552411 -1.1400484043 0 3.1596078729 -1.1828475966 -0.8942235404 0 -0.9881821515 0.9389749615 1.0386061032 0 -0.1686971972 1.1995587401 0.5561320813 0 -1.1321663747 -0.0004469098 0.7964949221 0 1.2689264315 1.6700159911 -0.4063660531 0 1.7716502235 0.8313983379 -0.3970228907 0 0.7884015981 1.6525786157 -1.2576513073 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:.1133,-1.3362,-2.0556;-.1153,-.4188,-2.3074;-.449,-1.5322,-1.279;.9863,-1.3066,2.4033;-.3974,-2.0309,.9465;-1.2934,1.6295,-2.138;.3868,.1536,3.3537;1.1017,.7811,3.5172;-2.5992,1.998,-.9785;-3.3404,1.3971,-1.1247;-.125,.5387,2.6099;-2.1341,1.6427,-.1888;-1.1682,-1.7785,.3835;-1.8955,-2.363,.6292;1.1538,-2.0667,1.8076;1.6789,-1.6985,1.0684;-.4626,1.3644,-2.5958;-.4871,1.7733,-3.4693;2.3217,-.9398,-.4819;1.6163,-1.1525,-1.14;3.1596,-1.1828,-.8942;-.9882,.939,1.0386;-.1687,1.1996,.5561;-1.1322,-.0004,.7965;1.2689,1.67,-.4064;1.7716,.8314,-.397;.7884,1.6526,-1.2577; 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 CONF25 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 45 609.8319895091 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) -0.0266172801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978390 0.000000 0.978573 1.551949 0.000000 4.543576 4.918543 3.958578 0.000000 3.123447 3.642299 2.281337 2.135669 0.000000 3.283448 2.369030 3.383404 5.868602 4.869853 0.000000 5.617306 5.712059 5.000278 1.842504 3.343843 5.929549 0.000000 6.042844 6.070208 5.546217 2.369134 4.094250 6.199801 0.965128 0.000000 4.431121 3.711725 4.144457 5.934039 4.978562 1.784733 5.575508 5.948892 0.000000 4.501729 3.885555 4.118882 6.202991 4.970202 2.295820 5.957751 6.454409 0.965292 0.000000 5.033687 5.009622 4.417823 2.163957 3.073012 5.009671 0.981602 1.544956 4.596495 5.002275 0.000000 4.172421 3.579613 3.756073 5.015318 4.219003 2.122776 4.595785 4.994686 0.983021 1.546454 3.617654 0.000000 2.790544 3.193486 1.828140 2.990606 0.987369 4.241208 3.869454 4.639364 4.262007 4.132503 3.378420 3.600607 0.000000 3.506806 3.946226 2.534561 3.545076 1.566937 4.894929 4.354872 5.216215 4.700962 4.393540 3.934104 4.095328 0.964878 0.000000 4.066961 4.610771 3.518787 0.980083 1.774459 5.934464 2.812141 3.321957 6.194278 6.387020 3.011096 5.343641 2.739088 3.282392 0.000000 3.513004 4.031446 3.172675 1.554120 2.106202 5.494618 3.212854 3.532532 6.013016 6.291737 3.261185 5.223267 2.929393 3.662008 0.978653 0.000000 2.813688 1.839501 3.181933 5.850158 4.907188 0.984962 6.130571 6.336922 2.753595 3.232164 5.281545 2.943640 4.387718 5.133030 5.811626 5.233896 0.000000 3.468163 2.508725 3.965517 6.792909 5.829187 1.563090 7.066821 7.233275 3.273459 3.712112 6.213806 3.673051 5.284248 5.990898 6.729298 6.110267 0.964760 0.000000 2.740511 3.089143 2.943325 3.200371 3.259491 4.734220 4.432971 4.521460 5.752651 6.159049 4.210893 5.158392 3.692145 4.587454 2.806408 1.841822 4.186908 4.916768 0.000000 1.769462 2.213480 2.104554 3.602193 3.029914 4.147482 4.838480 5.068908 5.265200 5.574013 4.466977 4.773144 3.235257 4.114428 3.120642 2.275780 3.574312 4.290660 0.987859 0.000000 3.263775 3.647734 3.645861 3.951221 4.093850 5.411609 5.245846 5.249114 6.579445 6.997103 5.102049 6.041858 4.551655 5.409949 3.479145 2.512015 4.743862 5.354269 0.964943 1.563041 0.000000 3.995443 3.715012 3.430622 3.286867 3.029467 3.265047 2.804830 3.245932 2.790297 3.228440 1.836883 1.820624 2.801061 3.448781 3.770051 3.751083 3.696779 4.611752 4.098455 3.987987 5.044019 0.000000 3.651103 3.289664 3.302912 3.320667 3.261982 2.950919 3.037914 3.249179 2.983301 3.594994 2.157890 2.147995 3.146014 3.959700 3.739444 3.474899 3.169896 4.078543 3.443355 3.405184 4.342465 0.986023 0.000000 3.386688 3.292901 2.668518 2.962363 2.164523 3.360616 2.978302 3.606008 3.049056 3.243547 2.143188 2.162020 1.825689 2.488469 3.243015 3.295365 3.717373 4.664675 3.800798 3.554081 4.761925 0.980746 1.557582 0.000000 3.618380 3.145378 3.737296 4.102967 4.278270 3.092826 4.149159 4.026530 3.923960 4.672936 3.510080 3.410048 4.296000 5.229860 4.344868 3.700010 2.808054 3.532096 2.815202 2.936889 3.457096 2.777932 1.792901 3.162684 0.000000 3.193646 2.961978 3.360972 3.609653 3.834381 3.614190 4.055223 3.971515 4.561098 5.194478 3.567124 3.994508 4.007927 4.970454 3.693381 2.925160 3.179711 3.927833 1.856618 2.124121 2.496161 3.112761 2.192942 3.247861 0.977803 0.000000 3.166266 2.491881 3.416837 4.711515 4.453361 2.260393 4.865443 4.863879 3.416608 4.138824 4.127079 3.111814 4.277137 5.185435 4.833446 4.175320 1.854363 2.555925 3.110196 2.927028 3.714073 2.989695 2.100256 3.261992 0.977699 1.543307 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:.8445,2.0131,1.0955;1.588,1.5978,.6139;.3873,1.2717,1.5415;-2.9,-.3251,.0202;-1.5788,.1187,1.6384;2.9664,-.1994,-.0806;-2.649,-1.9917,-.7243;-2.7564,-1.9655,-1.6831;2.8059,-1.9033,.4255;2.9242,-1.9692,1.3812;-1.6787,-2.0087,-.5769;1.8347,-1.958,.2838;-.7054,-.1066,2.04;-.8834,-.4223,2.9342;-2.8939,.5199,.5167;-2.364,1.1328,-.0322;2.8399,.7205,-.4092;3.7196,1.0686,-.5985;-1.07,2.1483,-.8608;-.3829,2.2456,-.1578;-1.2231,3.0328,-1.2148;.0751,-1.7158,-.1157;.234,-1.0383,-.8143;-.149,-1.1987,.6869;.608,.2181,-2.0374;-.0248,.9159,-1.7751;1.4467,.4811,-1.6093; 0.8835884 0.6128929 0.5180379 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= 1.48D-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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.328501204457 -688.328501204 1 6.859578693633e+02 -2.846556662727e+03 8.624551649333e+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 7.8307 158.33 0.0323 0.000 45 46 0.68860 -688.040728831 2 Singlet-A 7.8934 157.07 0.0256 0.000 43 46 -0.36771 44 46 0.57347 3 Singlet-A 7.9159 156.63 0.0158 0.000 42 46 0.58468 43 46 -0.30312 44 46 -0.19656 4 Singlet-A 7.9393 156.16 0.1680 0.000 42 46 0.36099 43 46 0.49589 44 46 0.30004 44 47 0.10848 5 Singlet-A 8.0496 154.02 0.0707 0.000 41 46 0.64992 6 Singlet-A 8.0892 153.27 0.0090 0.000 39 46 -0.11801 39 48 0.11516 40 46 0.64998 41 47 0.12320 7 Singlet-A 8.1282 152.54 0.0350 0.000 38 46 0.17636 39 46 0.62861 40 46 0.12352 40 48 0.11767 8 Singlet-A 8.1606 151.93 0.0557 0.000 37 46 -0.15590 38 46 0.63152 39 46 -0.17038 9 Singlet-A 8.2468 150.34 0.2211 0.000 37 46 0.65211 38 46 0.14114 38 47 -0.10904 10 Singlet-A 8.8511 140.08 0.0006 0.000 42 47 0.14543 45 47 0.66637 11 Singlet-A 8.8550 140.02 0.0320 0.000 41 46 0.18253 41 47 -0.18955 41 48 0.11711 41 49 0.14925 42 47 -0.17524 43 47 -0.19318 44 46 -0.12483 44 47 0.45746 44 48 -0.10396 44 49 -0.14051 45 47 0.13250 12 Singlet-A 8.9394 138.69 0.0137 0.000 38 47 0.10398 41 47 -0.10448 42 47 0.48251 43 47 -0.41933 45 47 -0.10761 13 Singlet-A 8.9444 138.62 0.0118 0.000 41 47 -0.10909 42 47 0.35495 43 47 0.43736 44 46 -0.10958 44 47 0.30571 14 Singlet-A 8.9759 138.13 0.0118 0.000 39 46 0.11329 41 47 0.48099 43 47 -0.10365 43 48 -0.10586 44 47 0.33159 15 Singlet-A 9.0340 137.24 0.0193 0.000 38 47 0.10004 40 47 0.16656 40 48 0.13159 43 48 0.20011 45 48 0.57528 16 Singlet-A 9.0813 136.53 0.0245 0.000 39 48 -0.21737 40 47 -0.31616 40 48 -0.28702 43 48 -0.16052 44 48 -0.20059 45 48 0.31954 17 Singlet-A 9.0969 136.29 0.0375 0.000 39 47 0.45730 40 47 -0.29465 41 48 0.20131 42 47 0.14319 43 47 0.15006 44 47 -0.11523 44 49 -0.11622 18 Singlet-A 9.0999 136.25 0.0039 0.000 37 47 0.23637 38 47 0.41164 38 50 0.11371 40 48 -0.18459 42 47 -0.11673 42 48 -0.27649 44 48 -0.15428 45 48 -0.11938 19 Singlet-A 9.1327 135.76 0.0089 0.000 38 47 0.22061 39 48 -0.10124 42 48 0.25624 43 48 -0.29438 44 48 0.46280 20 Singlet-A 9.1420 135.62 0.0083 0.000 39 47 -0.11794 39 48 -0.13392 40 47 -0.15469 40 48 -0.12923 42 48 -0.26174 43 48 0.39638 44 48 0.38600 PT2999.600S Sat Oct 1 12:01:18 2022 -19.12983 -19.12945 -19.12852 -19.12557 -19.12378 -19.11949 -19.11507 -19.11447 -19.11381 -1.02933 -1.02156 -1.01869 -1.01425 -1.00938 -1.00667 -1.00053 -0.99259 -0.99198 -0.54710 -0.54233 -0.53917 -0.53292 -0.52808 -0.52661 -0.52431 -0.52107 -0.52012 -0.43986 -0.42630 -0.41619 -0.40779 -0.40195 -0.39389 -0.39050 -0.38705 -0.37002 -0.33090 -0.32888 -0.32673 -0.32598 -0.32295 -0.31847 -0.31800 -0.31662 -0.31520 0.00483 0.03753 0.04660 0.05300 0.07201 0.08397 0.09373 0.10397 0.10717 0.11822 0.12373 0.13625 0.13841 0.14455 0.15338 0.15414 0.16202 0.16500 0.17794 0.18145 0.18727 0.19216 0.19572 0.20802 0.21025 0.21684 0.22086 0.22826 0.23683 0.23782 0.25295 0.25510 0.25861 0.26504 0.26976 0.27302 0.27408 0.27733 0.28139 0.28225 0.28824 0.29033 0.29236 0.32613 0.33500 0.36682 0.38345 0.40717 0.43022 0.45589 0.46523 0.47796 0.49766 0.50184 0.50955 0.51912 0.53173 0.53740 0.55472 0.56600 0.57252 0.57567 0.58301 0.60034 0.61085 0.62213 0.63890 0.65569 0.67002 0.67563 0.68244 0.69297 0.91987 0.93359 0.95191 0.95786 0.96344 0.97947 0.99620 1.00124 1.00747 1.02989 1.03358 1.03475 1.04636 1.05271 1.06068 1.06344 1.07356 1.08170 1.08780 1.09516 1.09745 1.10710 1.11680 1.12717 1.13408 1.15929 1.20967 1.22985 1.24435 1.25441 1.26091 1.27247 1.28409 1.29091 1.30010 1.32553 1.33160 1.34710 1.35538 1.36682 1.37626 1.39474 1.41042 1.43154 1.43791 1.44513 1.46282 1.46936 1.49031 1.49212 1.53017 1.53783 1.55694 1.57588 1.58422 1.59068 1.61794 1.63141 1.65259 1.65849 1.68400 1.69245 1.69681 1.71579 1.72496 1.73721 1.76758 1.77976 1.79995 1.80475 1.83856 1.85238 2.02297 2.03222 2.04525 2.05344 2.07132 2.17836 2.21688 2.24976 2.29913 2.30219 2.31909 2.34397 2.35807 2.36538 2.40273 2.44735 2.46164 2.50968 2.53372 2.54632 2.55986 2.58985 2.60374 2.68418 2.69539 2.71373 2.71477 2.72478 2.73833 2.75242 2.76013 2.79240 2.79709 2.82692 2.84932 2.87582 3.06265 3.07043 3.08033 3.08304 3.09684 3.10364 3.11426 3.11780 3.14004 3.14024 3.14869 3.15355 3.16733 3.17244 3.17951 3.19961 3.21177 3.21619 3.29723 3.30599 3.31603 3.31916 3.32965 3.33888 3.34892 3.37260 3.38442 3.68603 3.70081 3.70695 3.71605 3.72361 3.73567 3.74928 3.76392 3.80649 3.90942 3.91569 3.92367 3.92967 3.93131 3.94042 3.94283 3.95539 3.96109 5.00677 5.01454 5.01774 5.03208 5.03481 5.03976 5.05570 5.07263 5.22610 5.33128 5.37916 5.39630 5.41445 5.44102 5.45685 5.46920 5.49144 5.52032 5.64873 5.65412 5.66963 5.68222 5.69010 5.70356 5.71895 5.75067 5.78780 49.86905 49.89044 49.90528 49.90970 49.92198 49.93461 49.94704 49.95626 49.98759 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 -0.735746 0.390554 0.370182 0.399672 0.384211 0.413241 -0.738876 0.317716 -0.735817 0.318629 0.413945 0.418196 -0.760532 0.353486 -0.757150 0.376656 -0.769115 0.355272 -0.741016 0.388492 0.349096 -0.810404 0.400652 0.401241 -0.732587 0.364751 0.365252 -0.00000 3.5684 2.0966 1.6945 4.4722 -65.4898 -66.9472 -55.2684 0.9512 8.5539 -12.2644 -2.9213 -4.3788 7.3001 0.9512 8.5539 -12.2644 108.5210 47.4903 46.6796 -9.3411 28.1446 -16.3194 -17.8604 -23.1675 -23.0754 -16.8222 -1475.9190 -891.1190 -480.1449 104.2423 77.1125 -64.5467 -96.4134 26.4454 -36.6258 -446.9255 -268.0170 -204.5802 -46.2343 33.8435 -1.5403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3285012 RMSD=7.747e-10 PG=C01 [X(H18O9)] 0 0.1132986224 -1.336202481 -2.0555618979 0 -0.11532408 -0.4188390851 -2.307402259 0 -0.4490110118 -1.532249376 -1.2790455127 0 0.986270312 -1.3066302546 2.4032644649 0 -0.3973649091 -2.0308946423 0.9465290031 0 -1.2934029286 1.6295068968 -2.1379550105 0 0.3868448338 0.1535867546 3.3536731586 0 1.1016682093 0.7810763941 3.5172486515 0 -2.5992167799 1.9980214096 -0.9785065444 0 -3.3403927991 1.397133795 -1.1247294633 0 -0.1250180394 0.5386523538 2.609856246 0 -2.1340624794 1.642652112 -0.1887762494 0 -1.1682232798 -1.7784550529 0.3835460404 0 -1.8954620223 -2.363047436 0.6292395282 0 1.1537582679 -2.0666906905 1.8075979967 0 1.6788794631 -1.6985463792 1.0683554215 0 -0.4625884947 1.3644150139 -2.5958023046 0 -0.4870882413 1.7733134755 -3.4692801705 0 2.3217005235 -0.9398338548 -0.481949487 0 1.6163183935 -1.1524552411 -1.1400484043 0 3.1596078729 -1.1828475966 -0.8942235404 0 -0.9881821515 0.9389749615 1.0386061032 0 -0.1686971972 1.1995587401 0.5561320813 0 -1.1321663747 -0.0004469098 0.7964949221 0 1.2689264315 1.6700159911 -0.4063660531 0 1.7716502235 0.8313983379 -0.3970228907 0 0.7884015981 1.6525786157 -1.2576513073 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:.1133,-1.3362,-2.0556;-.1153,-.4188,-2.3074;-.449,-1.5322,-1.279;.9863,-1.3066,2.4033;-.3974,-2.0309,.9465;-1.2934,1.6295,-2.138;.3868,.1536,3.3537;1.1017,.7811,3.5172;-2.5992,1.998,-.9785;-3.3404,1.3971,-1.1247;-.125,.5387,2.6099;-2.1341,1.6427,-.1888;-1.1682,-1.7785,.3835;-1.8955,-2.363,.6292;1.1538,-2.0667,1.8076;1.6789,-1.6985,1.0684;-.4626,1.3644,-2.5958;-.4871,1.7733,-3.4693;2.3217,-.9398,-.4819;1.6163,-1.1525,-1.14;3.1596,-1.1828,-.8942;-.9882,.939,1.0386;-.1687,1.1996,.5561;-1.1322,-.0004,.7965;1.2689,1.67,-.4064;1.7716,.8314,-.397;.7884,1.6526,-1.2577; 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 CONF25 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 45 609.8319895091 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) -0.0266172801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978390 0.000000 0.978573 1.551949 0.000000 4.543576 4.918543 3.958578 0.000000 3.123447 3.642299 2.281337 2.135669 0.000000 3.283448 2.369030 3.383404 5.868602 4.869853 0.000000 5.617306 5.712059 5.000278 1.842504 3.343843 5.929549 0.000000 6.042844 6.070208 5.546217 2.369134 4.094250 6.199801 0.965128 0.000000 4.431121 3.711725 4.144457 5.934039 4.978562 1.784733 5.575508 5.948892 0.000000 4.501729 3.885555 4.118882 6.202991 4.970202 2.295820 5.957751 6.454409 0.965292 0.000000 5.033687 5.009622 4.417823 2.163957 3.073012 5.009671 0.981602 1.544956 4.596495 5.002275 0.000000 4.172421 3.579613 3.756073 5.015318 4.219003 2.122776 4.595785 4.994686 0.983021 1.546454 3.617654 0.000000 2.790544 3.193486 1.828140 2.990606 0.987369 4.241208 3.869454 4.639364 4.262007 4.132503 3.378420 3.600607 0.000000 3.506806 3.946226 2.534561 3.545076 1.566937 4.894929 4.354872 5.216215 4.700962 4.393540 3.934104 4.095328 0.964878 0.000000 4.066961 4.610771 3.518787 0.980083 1.774459 5.934464 2.812141 3.321957 6.194278 6.387020 3.011096 5.343641 2.739088 3.282392 0.000000 3.513004 4.031446 3.172675 1.554120 2.106202 5.494618 3.212854 3.532532 6.013016 6.291737 3.261185 5.223267 2.929393 3.662008 0.978653 0.000000 2.813688 1.839501 3.181933 5.850158 4.907188 0.984962 6.130571 6.336922 2.753595 3.232164 5.281545 2.943640 4.387718 5.133030 5.811626 5.233896 0.000000 3.468163 2.508725 3.965517 6.792909 5.829187 1.563090 7.066821 7.233275 3.273459 3.712112 6.213806 3.673051 5.284248 5.990898 6.729298 6.110267 0.964760 0.000000 2.740511 3.089143 2.943325 3.200371 3.259491 4.734220 4.432971 4.521460 5.752651 6.159049 4.210893 5.158392 3.692145 4.587454 2.806408 1.841822 4.186908 4.916768 0.000000 1.769462 2.213480 2.104554 3.602193 3.029914 4.147482 4.838480 5.068908 5.265200 5.574013 4.466977 4.773144 3.235257 4.114428 3.120642 2.275780 3.574312 4.290660 0.987859 0.000000 3.263775 3.647734 3.645861 3.951221 4.093850 5.411609 5.245846 5.249114 6.579445 6.997103 5.102049 6.041858 4.551655 5.409949 3.479145 2.512015 4.743862 5.354269 0.964943 1.563041 0.000000 3.995443 3.715012 3.430622 3.286867 3.029467 3.265047 2.804830 3.245932 2.790297 3.228440 1.836883 1.820624 2.801061 3.448781 3.770051 3.751083 3.696779 4.611752 4.098455 3.987987 5.044019 0.000000 3.651103 3.289664 3.302912 3.320667 3.261982 2.950919 3.037914 3.249179 2.983301 3.594994 2.157890 2.147995 3.146014 3.959700 3.739444 3.474899 3.169896 4.078543 3.443355 3.405184 4.342465 0.986023 0.000000 3.386688 3.292901 2.668518 2.962363 2.164523 3.360616 2.978302 3.606008 3.049056 3.243547 2.143188 2.162020 1.825689 2.488469 3.243015 3.295365 3.717373 4.664675 3.800798 3.554081 4.761925 0.980746 1.557582 0.000000 3.618380 3.145378 3.737296 4.102967 4.278270 3.092826 4.149159 4.026530 3.923960 4.672936 3.510080 3.410048 4.296000 5.229860 4.344868 3.700010 2.808054 3.532096 2.815202 2.936889 3.457096 2.777932 1.792901 3.162684 0.000000 3.193646 2.961978 3.360972 3.609653 3.834381 3.614190 4.055223 3.971515 4.561098 5.194478 3.567124 3.994508 4.007927 4.970454 3.693381 2.925160 3.179711 3.927833 1.856618 2.124121 2.496161 3.112761 2.192942 3.247861 0.977803 0.000000 3.166266 2.491881 3.416837 4.711515 4.453361 2.260393 4.865443 4.863879 3.416608 4.138824 4.127079 3.111814 4.277137 5.185435 4.833446 4.175320 1.854363 2.555925 3.110196 2.927028 3.714073 2.989695 2.100256 3.261992 0.977699 1.543307 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:.8445,2.0131,1.0955;1.588,1.5978,.6139;.3873,1.2717,1.5415;-2.9,-.3251,.0202;-1.5788,.1187,1.6384;2.9664,-.1994,-.0806;-2.649,-1.9917,-.7243;-2.7564,-1.9655,-1.6831;2.8059,-1.9033,.4255;2.9242,-1.9692,1.3812;-1.6787,-2.0087,-.5769;1.8347,-1.958,.2838;-.7054,-.1066,2.04;-.8834,-.4223,2.9342;-2.8939,.5199,.5167;-2.364,1.1328,-.0322;2.8399,.7205,-.4092;3.7196,1.0686,-.5985;-1.07,2.1483,-.8608;-.3829,2.2456,-.1578;-1.2231,3.0328,-1.2148;.0751,-1.7158,-.1157;.234,-1.0383,-.8143;-.149,-1.1987,.6869;.608,.2181,-2.0374;-.0248,.9159,-1.7751;1.4467,.4811,-1.6093; 0.8835884 0.6128929 0.5180379 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= 8.98D-05 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.335533842964 -688.353169358042 -0.017635515078 -688.353249217823 -0.000079859781 -688.353264457900 -0.000015240077 -688.353272365253 -0.000007907353 -688.353272423506 -0.000000058253 -688.353272438934 -0.000000015428 -688.353272439263 -0.000000000329 -688.353272439 8 6.858948032502e+02 -2.846776145482e+03 8.627129425667e+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. PT922.900S Sat Oct 1 12:03:14 2022 -19.12940 -19.12915 -19.12811 -19.12537 -19.12354 -19.11913 -19.11490 -19.11440 -19.11368 -1.02827 -1.02057 -1.01761 -1.01317 -1.00827 -1.00549 -0.99941 -0.99142 -0.99081 -0.54597 -0.54122 -0.53798 -0.53173 -0.52687 -0.52543 -0.52321 -0.51989 -0.51899 -0.43990 -0.42633 -0.41625 -0.40799 -0.40212 -0.39415 -0.39057 -0.38716 -0.37024 -0.33111 -0.32912 -0.32686 -0.32613 -0.32315 -0.31866 -0.31807 -0.31683 -0.31537 0.00388 0.03600 0.04492 0.05118 0.07014 0.08273 0.09212 0.10288 0.10616 0.11729 0.12270 0.13448 0.13671 0.14305 0.15139 0.15210 0.16040 0.16360 0.17640 0.17921 0.18489 0.18977 0.19271 0.20459 0.20636 0.21239 0.21754 0.22284 0.23388 0.23404 0.24800 0.25118 0.25430 0.26221 0.26726 0.27021 0.27085 0.27436 0.27838 0.27857 0.28441 0.28693 0.28874 0.31339 0.31991 0.35314 0.35813 0.38778 0.40715 0.43653 0.45096 0.45826 0.46841 0.48117 0.48871 0.49453 0.49955 0.50801 0.52015 0.52281 0.53264 0.54495 0.55016 0.55589 0.56404 0.56698 0.56926 0.57784 0.58559 0.59023 0.61089 0.61826 0.62195 0.64918 0.65553 0.66263 0.68568 0.69347 0.70406 0.70829 0.71090 0.71865 0.72398 0.73841 0.74317 0.75255 0.77460 0.78654 0.79478 0.80287 0.83091 0.84172 0.84785 0.85302 0.86286 0.87019 0.87198 0.87693 0.88069 0.89522 0.90218 0.91268 0.91527 0.92170 0.93098 0.93978 0.94677 0.95605 0.95851 0.97063 0.97552 0.98504 0.98785 1.00231 1.00890 1.01786 1.02400 1.02904 1.03430 1.04717 1.05011 1.05860 1.06128 1.06729 1.07879 1.08036 1.08921 1.09777 1.10883 1.11588 1.12510 1.13978 1.14384 1.15370 1.17174 1.17522 1.18210 1.18374 1.20804 1.22001 1.22996 1.24087 1.24784 1.25926 1.26370 1.27494 1.29216 1.29675 1.31401 1.32042 1.32494 1.34124 1.35239 1.35522 1.37791 1.38233 1.39357 1.40800 1.41387 1.42515 1.43354 1.46577 1.47030 1.47952 1.50107 1.51863 1.52756 1.53557 1.54993 1.55369 1.56463 1.57187 1.58442 1.59532 1.61419 1.63199 1.64927 1.66187 1.67789 1.70123 1.72703 1.75685 1.77438 1.79643 1.82037 1.85927 1.86432 1.91116 1.93220 1.96389 1.96956 1.99756 2.04398 2.08672 2.10210 2.12528 2.18293 2.18789 2.20469 2.21784 2.23839 2.24696 2.28866 2.30803 2.33640 2.35791 2.37021 2.70360 2.71199 2.72488 2.73506 2.75126 2.75297 2.76159 2.76696 2.79959 2.81107 2.84526 2.85562 2.85988 2.87561 2.95462 2.96660 3.01360 3.03563 3.10733 3.12178 3.13092 3.13596 3.16330 3.17819 3.18721 3.22212 3.22441 3.24228 3.25471 3.26644 3.28603 3.29934 3.30011 3.30983 3.33249 3.34190 3.36212 3.38342 3.39220 3.40726 3.41204 3.41834 3.43595 3.44742 3.45701 3.46047 3.47202 3.47681 3.48210 3.49543 3.50100 3.51331 3.52036 3.52246 3.53656 3.54533 3.56281 3.57746 3.57994 3.60037 3.60707 3.62569 3.81244 3.81859 3.82626 3.83517 3.84173 3.85590 3.87208 3.92368 3.96126 3.99089 4.00740 4.03290 4.04572 4.05341 4.06754 4.11940 4.12453 4.14489 4.16254 4.17320 4.17754 4.19006 4.19994 4.21980 4.24301 4.24690 4.25886 4.28201 4.33621 4.34488 4.35110 4.36323 4.37035 4.39145 4.39530 4.41998 4.42946 4.63558 4.64162 4.65192 4.65964 4.66300 4.71196 4.74110 4.77435 4.79789 4.84478 4.86015 4.86609 4.87998 4.88594 4.89454 4.91611 4.92563 4.93386 5.02144 5.03538 5.04546 5.05041 5.05539 5.06322 5.14239 5.16214 5.17219 5.17827 5.18460 5.20080 5.21593 5.21856 5.25158 5.25408 5.26446 5.27328 5.28096 5.28945 5.29854 5.30202 5.30329 5.31328 5.31767 5.34348 5.34837 5.35787 5.37069 5.38521 5.38893 5.39431 5.40167 5.40721 5.41019 5.42940 5.43483 5.45537 5.46208 5.47027 5.49197 5.52828 5.55298 5.56358 5.56656 5.57353 5.58780 5.59031 5.59578 5.60101 5.60756 5.61801 5.62971 5.63641 5.65397 5.66889 5.70043 5.71113 5.73559 5.73982 5.74792 5.76490 5.77181 5.80358 5.81634 5.84788 5.87321 5.88130 5.89273 5.91249 5.95481 5.96822 6.93103 6.94706 6.95239 6.96690 6.97681 6.97780 6.99841 7.00870 7.01657 7.03246 7.03883 7.04727 7.05635 7.07267 7.10098 7.11408 7.13117 7.18158 14.35749 14.36485 14.36728 14.36960 14.37436 14.37972 14.38419 14.38781 14.39190 14.39513 14.40185 14.40213 14.41282 14.41692 14.42833 14.43267 14.44645 14.45159 14.46209 14.46603 14.47351 14.47825 14.49407 14.50541 14.52122 14.52493 14.53605 14.66969 14.67443 14.67504 14.68194 14.68752 14.70920 14.71585 14.72460 14.81260 15.05578 15.05998 15.06706 15.06898 15.07162 15.07597 15.08015 15.08195 15.08973 50.00815 50.02968 50.03100 50.03615 50.04497 50.05822 50.07223 50.09147 50.10400 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 -0.825644 0.414597 0.399956 0.437664 0.432916 0.457310 -0.766635 0.289098 -0.792433 0.291689 0.466687 0.490607 -0.739655 0.312869 -0.853284 0.418054 -0.738342 0.309924 -0.744791 0.451630 0.305308 -0.888561 0.463921 0.431652 -0.791770 0.382638 0.384595 -0.00000 3.4404 1.9981 1.6484 4.3065 -64.2547 -66.0157 -54.8230 0.8899 8.0566 -11.8342 -2.5569 -4.3179 6.8748 0.8899 8.0566 -11.8342 105.1643 46.8012 45.3407 -9.0409 26.5599 -15.7241 -17.6901 -22.6533 -22.3198 -16.0365 -1452.5781 -882.8503 -475.3467 101.8453 71.0025 -62.4078 -93.0784 25.6673 -35.3822 -438.6081 -267.6464 -203.9952 -44.7967 32.8698 -2.1754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3532724 RMSD=8.792e-09 Dipole=-0.528596,-0.1703806,-1.6007048 Quadrupole=11.1836304,-9.2489606,-1.9346699,4.8840124,0.9425024,-1.3527256 PG=C01 [X(H18O9)] 0 0.1132986224 -1.336202481 -2.0555618979 0 -0.11532408 -0.4188390851 -2.307402259 0 -0.4490110118 -1.532249376 -1.2790455127 0 0.986270312 -1.3066302546 2.4032644649 0 -0.3973649091 -2.0308946423 0.9465290031 0 -1.2934029286 1.6295068968 -2.1379550105 0 0.3868448338 0.1535867546 3.3536731586 0 1.1016682093 0.7810763941 3.5172486515 0 -2.5992167799 1.9980214096 -0.9785065444 0 -3.3403927991 1.397133795 -1.1247294633 0 -0.1250180394 0.5386523538 2.609856246 0 -2.1340624794 1.642652112 -0.1887762494 0 -1.1682232798 -1.7784550529 0.3835460404 0 -1.8954620223 -2.363047436 0.6292395282 0 1.1537582679 -2.0666906905 1.8075979967 0 1.6788794631 -1.6985463792 1.0683554215 0 -0.4625884947 1.3644150139 -2.5958023046 0 -0.4870882413 1.7733134755 -3.4692801705 0 2.3217005235 -0.9398338548 -0.481949487 0 1.6163183935 -1.1524552411 -1.1400484043 0 3.1596078729 -1.1828475966 -0.8942235404 0 -0.9881821515 0.9389749615 1.0386061032 0 -0.1686971972 1.1995587401 0.5561320813 0 -1.1321663747 -0.0004469098 0.7964949221 0 1.2689264315 1.6700159911 -0.4063660531 0 1.7716502235 0.8313983379 -0.3970228907 0 0.7884015981 1.6525786157 -1.2576513073