Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF180 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:-.0653,-.037,-2.3649;-.2818,-.7673,-1.7582;.9051,-.1202,-2.5011;-2.0428,1.6562,-.0537;2.9528,.4432,-3.1669;-1.3181,-1.6277,.2894;3.4823,.1334,-.1045;2.6362,.0845,.39;-2.5497,-1.0538,1.3128;-1.9924,-.8264,2.0828;3.9537,-.6669,.1446;-2.7555,-.1841,.9101;2.6399,-.3082,-2.655;2.963,-.1382,-1.7416;-2.9695,1.4405,.1772;-3.3877,1.2572,-.6695;-.5204,-1.8517,-.2525;-.4032,-2.8032,-.1772;1.032,.008,1.133;.6148,.7718,.6839;.6245,-.7558,.6752;-.7392,-.2406,3.3063;-1.0619,.649,3.4777;-.0484,-.1175,2.6275;-.3281,1.823,-.4646;-.2222,1.2135,-1.2411;.0255,2.6743,-.7413; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211532/Gau-34809.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211532/" 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 CONF180 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 12 13 15 17 17 19 19 19 20 22 22 25 25 2 3 26 17 13 15 25 13 9 17 8 11 14 19 10 12 22 15 14 16 18 21 20 21 24 25 23 24 26 27 0.9738 0.9835 1.6885 1.8708 1.7517 0.979 1.7711 0.9616 1.701 0.9901 0.9812 0.9617 1.7388 1.7696 0.9774 0.9803 1.8468 1.7951 0.9837 0.962 0.9617 1.8364 0.9794 0.9794 1.8484 1.8202 0.9617 0.9762 0.9929 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 8 8 11 6 6 10 3 3 5 4 4 12 2 2 2 6 6 18 8 8 8 20 20 21 19 17 10 10 23 4 4 4 20 20 26 1 1 1 2 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 21 22 22 22 25 25 25 25 25 25 3 26 26 17 11 14 14 10 12 12 5 14 14 12 16 16 6 18 21 18 21 21 20 21 24 21 24 24 25 19 23 24 24 20 26 27 26 27 27 104.0189 96.8994 104.2741 164.6807 104.5192 102.075 105.087 98.0281 101.7756 103.6983 106.5708 103.0137 104.6166 100.5347 104.2328 103.8122 114.3371 128.3847 88.9211 106.2153 95.2128 118.3583 99.2013 102.3936 150.7325 102.5084 100.0642 94.6901 163.8302 163.9503 100.5883 93.4144 104.1681 107.5032 103.1125 120.378 94.7999 120.1278 106.1982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 15 9 7 9 9 7 19 1 1 15 9 7 9 9 7 19 1 3 4 6 8 10 12 14 24 26 3 4 6 8 10 12 14 24 26 13 25 17 19 22 15 13 22 25 13 25 17 19 22 15 13 22 25 18 6 19 1 3 1 2 4 6 18 6 19 1 3 1 2 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6853 171.5864 174.5634 169.7458 176.6813 178.0243 173.0432 170.4785 181.614 179.4091 181.2668 180.5041 176.9508 184.257 180.7302 172.3727 177.1976 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 3 26 2 2 26 26 2 2 2 3 3 3 1 1 1 8 8 11 11 11 11 11 14 14 14 6 6 10 10 10 10 10 12 12 12 6 6 12 12 12 12 12 16 16 16 2 6 18 8 21 24 8 20 24 8 8 20 20 21 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 2 2 13 13 13 13 25 25 25 25 25 25 17 17 17 13 13 13 13 19 19 19 19 19 19 15 15 15 15 17 17 17 17 17 17 22 22 22 22 25 25 25 25 25 25 21 21 21 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 17 17 5 14 5 14 4 20 27 4 20 27 6 18 21 3 5 3 5 20 21 24 20 21 24 4 16 4 16 2 18 21 2 18 21 23 24 23 24 20 26 27 20 26 27 19 19 19 25 25 25 17 17 17 10 23 10 23 10 23 4 26 27 79.8207 -26.8097 -173.6826 -63.917 -73.3658 36.3999 -63.2009 44.6043 167.2709 -168.6247 -60.8195 61.8471 78.7273 -142.7444 -16.5062 13.2434 124.4918 121.8366 -126.915 -170.7402 -66.2152 58.4482 -62.1176 42.4074 167.0709 -37.0243 70.291 63.286 170.6013 -115.0971 94.0436 -26.2857 -10.0128 -160.8721 78.7986 131.5774 27.1841 29.0203 -75.373 -24.5108 73.8866 -167.9752 -130.3985 -32.0012 86.1371 66.3722 -47.9691 -159.5547 95.4528 -9.537 -106.6853 -129.7243 -27.2237 74.1847 -156.3545 103.5489 70.0335 -30.0632 -32.9145 -133.0112 77.7662 -27.6123 -139.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 595.2974485279 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= 1.70D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00120 0.00191 0.00256 0.00292 0.00403 0.00474 0.00657 0.00674 0.00757 0.00908 0.01055 0.01263 0.01365 0.01563 0.01666 0.01795 0.02195 0.02768 0.02812 0.03315 0.03648 0.03847 0.04238 0.04446 0.04570 0.04747 0.04963 0.05187 0.05291 0.05395 0.05596 0.05797 0.05892 0.06075 0.06221 0.06463 0.06495 0.06701 0.06761 0.07003 0.07121 0.07221 0.07291 0.07799 0.08053 0.08315 0.08363 0.08996 0.09340 0.09446 0.10312 0.10890 0.11798 0.12362 0.14246 0.15953 0.43889 0.45058 0.46371 0.46571 0.48186 0.48866 0.49471 0.49902 0.49977 0.50985 0.51254 0.52427 0.54963 0.55081 0.55123 0.55141 0.55233 0.57277 -9.59095782e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 1.84855 1.85644 3.28700 3.47299 3.40262 1.85740 3.37051 1.82366 3.30787 1.86945 1.86082 1.82379 3.35085 3.36224 1.85199 1.85583 3.49124 3.41612 1.86123 1.82364 1.82299 3.46154 1.85170 1.85466 3.44069 3.50013 1.82379 1.85609 1.87203 1.82386 1.83046 1.69538 1.81295 2.95990 1.83702 1.79051 1.92947 1.71258 1.77988 1.81923 1.92475 1.81138 1.83598 1.78134 1.83450 1.93734 2.04824 2.17345 1.47420 1.86183 1.67118 2.16386 1.77567 1.79484 2.53414 1.79880 1.79469 1.66141 2.85116 2.89414 1.90738 1.64000 1.83490 1.87047 1.80867 2.06826 1.61278 2.15519 1.85696 3.13002 3.02367 2.94981 3.03907 2.95980 3.08800 3.05740 3.05389 2.93152 3.19227 3.19815 3.19167 3.18983 3.16461 3.21687 3.14563 2.95658 3.08753 1.57375 -0.28430 -2.93198 -0.98043 -1.17298 0.77857 -1.10680 0.75674 2.94112 -2.95944 -1.09590 1.08848 1.14931 -2.71786 -0.48477 0.12389 2.13805 2.06325 -2.20577 -3.05158 -1.20521 0.90214 -1.03854 0.80783 2.91518 -0.63184 1.30775 1.12404 3.06363 -1.93473 1.73160 -0.47935 -0.09378 -2.71064 1.36161 2.44570 0.58912 0.65242 -1.20415 -0.39952 1.27747 -2.93416 -2.40457 -0.72759 1.34398 1.28979 -0.75253 -2.75200 1.75799 -0.09782 -1.81728 -2.43493 -0.59378 1.22965 -2.68335 1.68863 1.17163 -0.73958 -0.63868 -2.54989 1.25926 -0.57437 -2.52044 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00006 0.00002 -0.00018 0.00000 -0.00022 0.00001 0.00001 0.00000 -0.00004 -0.00021 0.00001 -0.00001 0.00003 0.00009 0.00002 0.00000 -0.00000 -0.00017 0.00000 0.00001 -0.00025 -0.00007 0.00001 0.00003 0.00001 0.00000 -0.00007 0.00007 -0.00003 0.00005 0.00006 0.00024 0.00010 0.00021 0.00007 -0.00003 -0.00010 -0.00020 -0.00000 0.00014 -0.00002 -0.00014 0.00020 0.00019 -0.00030 0.00007 0.00000 -0.00034 0.00037 -0.00025 -0.00040 -0.00002 0.00007 0.00025 -0.00023 0.00025 -0.00019 -0.00021 -0.00004 -0.00006 -0.00013 -0.00008 -0.00001 0.00024 -0.00002 -0.00018 0.00004 -0.00011 -0.00038 -0.00008 -0.00022 0.00016 0.00001 0.00004 -0.00019 0.00014 -0.00000 0.00011 -0.00008 0.00000 -0.00002 0.00025 -0.00007 0.00141 0.00143 0.00042 0.00032 0.00048 0.00037 -0.00005 -0.00012 0.00013 0.00001 -0.00006 0.00019 -0.00156 -0.00080 -0.00140 -0.00026 -0.00044 -0.00001 -0.00020 -0.00001 -0.00003 -0.00038 0.00018 0.00015 -0.00019 -0.00008 -0.00012 0.00011 0.00008 0.00024 -0.00054 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-0.00001 0.00002 -0.00001 -0.00019 -0.00017 -0.00028 -0.00026 -0.00009 -0.00002 -0.00008 -0.00003 0.00003 -0.00003 -0.00008 0.00031 0.00011 0.00020 0.00013 0.00030 0.00022 -0.00039 -0.00029 -0.00027 -0.00011 -0.00001 0.00002 0.00018 0.00033 0.00008 0.00023 -0.00000 -0.00035 -0.00005 -0.00003 -0.00038 -0.00007 0.00007 0.00007 -0.00011 -0.00011 -0.00023 -0.00028 -0.00037 -0.00035 -0.00040 -0.00049 -0.00019 -0.00013 0.00014 -0.00008 -0.00003 -0.00000 0.00010 0.00015 0.00003 0.00028 0.00049 0.00017 0.00038 0.00009 0.00029 0.00009 0.00018 0.00027 0.00001 0.00004 0.00000 -0.00001 -0.00008 0.00002 -0.00024 0.00000 -0.00034 0.00002 0.00000 0.00000 -0.00020 -0.00007 0.00002 -0.00001 0.00012 0.00011 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00002 -0.00040 0.00001 0.00001 0.00002 0.00001 -0.00013 -0.00002 0.00004 0.00008 0.00009 0.00024 0.00031 0.00012 0.00026 -0.00008 -0.00020 -0.00017 0.00003 0.00032 0.00004 -0.00009 0.00014 0.00056 -0.00035 0.00003 -0.00015 -0.00059 0.00041 -0.00033 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1.85466 3.44071 3.49973 1.82380 1.85610 1.87205 1.82387 1.83033 1.69536 1.81299 2.95999 1.83711 1.79075 1.92978 1.71270 1.78014 1.81915 1.92455 1.81121 1.83601 1.78166 1.83454 1.93726 2.04838 2.17400 1.47385 1.86186 1.67104 2.16327 1.77608 1.79451 2.53386 1.79889 1.79464 1.66165 2.85083 2.89445 1.90700 1.63982 1.83487 1.87046 1.80846 2.06827 1.61275 2.15539 1.85689 3.12980 3.02357 2.94992 3.03869 2.95974 3.08766 3.05751 3.05396 2.93183 3.19208 3.19825 3.19177 3.19012 3.16447 3.21711 3.14568 2.95669 3.08744 1.57519 -0.28287 -2.93174 -0.98028 -1.17278 0.77868 -1.10694 0.75660 2.94117 -2.95946 -1.09593 1.08864 1.14766 -2.71835 -0.48606 0.12383 2.13773 2.06354 -2.20575 -3.05198 -1.20554 0.90150 -1.03847 0.80797 2.91501 -0.63175 1.30797 1.12423 3.06394 -1.93449 1.73070 -0.47954 -0.09355 -2.71154 1.36141 2.44542 0.58901 0.65186 -1.20455 -0.39965 1.27722 -2.93463 -2.40475 -0.72787 1.34346 1.29131 -0.75113 -2.75029 1.75810 -0.09750 -1.81722 -2.43682 -0.59530 1.22815 -2.68241 1.69003 1.17222 -0.73852 -0.63824 -2.54898 1.25904 -0.57436 -2.52038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001309 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.796586e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 12 13 15 17 17 19 19 19 20 22 22 25 25 2 3 26 17 13 15 25 13 9 17 8 11 14 19 10 12 22 15 14 16 18 21 20 21 24 25 23 24 26 27 0.9782 0.9824 1.7394 1.8378 1.8006 0.9829 1.7836 0.965 1.7504 0.9893 0.9847 0.9651 1.7732 1.7792 0.98 0.9821 1.8475 1.8077 0.9849 0.965 0.9647 1.8318 0.9799 0.9814 1.8207 1.8522 0.9651 0.9822 0.9906 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 8 8 11 6 6 10 3 3 5 4 4 12 2 2 2 6 6 18 8 8 8 20 20 21 19 17 10 10 23 4 4 4 20 20 26 1 1 1 2 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 21 22 22 22 25 25 25 25 25 25 3 26 26 17 11 14 14 10 12 12 5 14 14 12 16 16 6 18 21 18 21 21 20 21 24 21 24 24 25 19 23 24 24 20 26 27 26 27 27 104.8775 97.1379 103.8747 169.5899 105.2535 102.5887 110.5504 98.1235 101.9798 104.2342 110.28 103.7843 105.1937 102.0633 105.109 111.0016 117.3558 124.5293 84.4657 106.6748 95.7518 123.9801 101.7382 102.8368 145.1958 103.0637 102.8283 95.192 163.3595 165.8222 109.285 93.9648 105.1321 107.1701 103.629 118.5028 92.4056 123.4835 106.3957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 15 9 7 9 9 7 19 1 1 15 9 7 9 9 7 19 3 4 6 8 10 12 14 24 26 3 4 6 8 10 12 14 24 13 25 17 19 22 15 13 22 25 13 25 17 19 22 15 13 22 18 6 19 1 3 1 2 4 6 18 6 19 1 3 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2434 169.0119 174.1259 169.5843 176.9295 175.1759 174.9752 167.9638 182.9037 183.2405 182.8693 182.764 181.3189 184.3131 180.2314 169.3996 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 3 26 2 2 26 26 2 2 2 3 3 3 1 1 1 8 8 11 11 11 11 11 14 14 14 6 6 10 10 10 10 10 12 12 12 6 6 12 12 12 12 12 16 16 16 2 6 18 8 21 24 8 20 24 8 8 20 20 21 21 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 2 2 13 13 13 13 25 25 25 25 25 25 17 17 17 13 13 13 13 19 19 19 19 19 19 15 15 15 15 17 17 17 17 17 17 22 22 22 22 25 25 25 25 25 25 21 21 21 20 20 20 21 21 21 22 22 22 22 22 22 25 25 17 17 5 14 5 14 4 20 27 4 20 27 6 18 21 3 5 3 5 20 21 24 20 21 24 4 16 4 16 2 18 21 2 18 21 23 24 23 24 20 26 27 20 26 27 19 19 19 25 25 25 17 17 17 10 23 10 23 10 23 4 26 90.1695 -16.2891 -167.99 -56.1744 -67.2069 44.6087 -63.415 43.3578 168.5137 -169.5634 -62.7907 62.3652 65.8504 -155.7219 -27.7752 7.0986 122.5014 118.2158 -126.3814 -174.8427 -69.0534 51.689 -59.504 46.2853 167.0277 -36.2018 74.9286 64.4026 175.533 -110.8518 99.2132 -27.4645 -5.373 -155.308 78.0144 140.1281 33.7542 37.3811 -68.9927 -22.8906 73.1935 -168.1147 -137.7717 -41.6876 77.0042 73.8996 -43.1166 -157.6781 100.7252 -5.6045 -104.1222 -139.5112 -34.0209 70.4538 -153.7445 96.7515 67.1295 -42.3745 -36.5936 -146.0977 72.1505 -32.9091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251301289 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:-.0653,-.037,-2.3648;-.2818,-.7673,-1.7582;.9051,-.1202,-2.5011;-2.0428,1.6562,-.0537;2.9528,.4432,-3.1669;-1.3182,-1.6277,.2894;3.4823,.1334,-.1045;2.6362,.0845,.3899;-2.5497,-1.0539,1.3128;-1.9924,-.8264,2.0828;3.9537,-.6669,.1446;-2.7555,-.1841,.9101;2.6399,-.3082,-2.655;2.963,-.1382,-1.7416;-2.9695,1.4405,.1772;-3.3877,1.2572,-.6695;-.5204,-1.8517,-.2524;-.4032,-2.8032,-.1772;1.032,.008,1.133;.6148,.7718,.6839;.6245,-.7558,.6752;-.7392,-.2406,3.3063;-1.0619,.649,3.4777;-.0484,-.1175,2.6275;-.3281,1.823,-.4646;-.2222,1.2135,-1.2411;.0255,2.6743,-.7413; 0.000000 0.973793 0.000000 0.983458 1.542545 0.000000 3.481212 3.446703 4.223230 0.000000 3.159590 3.729963 2.225727 6.009959 0.000000 3.338384 2.450870 3.873276 3.380303 5.871596 0.000000 4.209905 4.208786 3.528408 5.731338 3.123163 5.128400 0.000000 3.860305 3.722208 3.375936 4.955878 3.588845 4.310307 0.981159 0.000000 4.553201 3.828406 5.230086 3.077111 7.251700 1.701019 6.309007 5.389052 0.000000 4.911077 4.205118 5.468719 3.275719 7.323022 2.076805 5.973096 5.011981 0.977383 0.000000 4.779792 4.644344 4.073391 6.433863 3.633145 5.360647 0.961657 1.536410 6.618869 6.256096 0.000000 4.240747 3.684963 5.004034 2.196208 7.042723 2.129577 6.327698 5.423402 0.980315 1.539509 6.769963 0.000000 2.734180 3.090501 1.751700 5.705549 0.961578 5.106501 2.722034 3.070161 6.575079 6.646324 3.113256 6.468010 0.000000 3.093435 3.305247 2.193664 5.579166 1.539378 4.967034 1.738756 2.167881 6.368510 6.297274 2.195108 6.303522 0.983696 0.000000 4.132706 3.980426 4.962015 0.979031 6.873940 3.486128 6.588852 5.771314 2.772657 3.118453 7.236906 1.795051 6.522592 6.431821 0.000000 3.948094 3.864002 4.866230 1.531992 6.863060 3.677622 6.984158 6.227788 3.157962 3.723349 7.632894 2.229822 6.536383 6.589977 0.961971 0.000000 2.821759 1.870813 3.175928 3.829148 5.081699 0.990058 4.470305 3.758420 2.684193 2.944778 4.645307 3.021265 4.259313 4.157803 4.125664 4.249763 0.000000 3.542863 2.580522 3.782965 4.752885 5.544416 1.561031 4.870930 4.230705 3.144541 3.397268 4.863146 3.684477 4.650253 4.569547 4.971983 5.063258 0.961687 0.000000 3.666251 3.269000 3.638637 3.685046 4.729495 2.985046 2.747913 1.769617 3.740177 3.278037 3.157352 3.798919 4.127280 3.466039 4.356337 4.933911 2.790713 3.417575 0.000000 3.226680 3.022651 3.320271 2.896389 4.516924 3.106354 3.041651 2.155244 3.707149 3.362860 3.675490 3.510508 4.051610 3.496435 3.681145 4.252886 3.008018 3.815613 0.979413 0.000000 3.199132 2.596693 3.251431 3.669282 4.649775 2.163986 3.092824 2.198772 3.251327 2.972304 3.372415 3.436023 3.918212 3.419183 4.241277 4.685943 1.836369 2.444330 0.979350 1.527698 0.000000 5.714649 5.112264 6.036888 4.072694 7.483325 3.370559 5.440053 4.472598 2.813067 1.846759 5.674627 3.132144 6.852691 6.260776 4.194223 5.006477 3.912544 4.337586 2.814592 3.120140 3.007914 0.000000 5.966516 5.479862 6.340916 3.801013 7.766011 3.926063 5.809297 4.850696 3.130484 2.233400 6.164240 3.186655 7.227002 6.637804 3.893428 4.793597 4.523337 5.070502 3.208247 3.260671 3.559683 0.961698 0.000000 4.993065 4.439722 5.216549 3.783217 6.549593 3.059347 4.471363 3.500731 2.976864 2.139678 4.741749 3.206574 5.930310 5.306434 4.118749 4.889879 3.394766 3.899435 1.848425 2.238002 2.161444 0.976198 1.528857 0.000000 2.672039 2.895749 3.073182 1.771134 4.468865 3.668219 4.183719 3.541195 4.046129 4.034651 4.990474 3.436610 4.260172 4.038393 2.744996 3.118194 3.685834 4.635775 2.774275 1.820167 2.976061 4.318206 4.178348 3.661299 0.000000 1.688523 2.048029 2.153410 2.218231 3.792456 3.408161 4.022636 3.479325 4.132881 4.282887 4.784801 3.605312 3.536409 3.496163 3.100095 3.216966 3.234425 4.159152 2.943273 2.145042 2.875289 4.802120 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0.4321781 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= 1.74D-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 1.38078409e+00 -2.17635740e-01 -8.63190960e-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 -0.001455952 0.000785516 -0.002020076 -0.000731586 -0.002341048 0.002559895 0.001038839 -0.000413259 -0.000707615 0.003592309 0.000980004 -0.000730903 0.001372460 0.002511766 -0.002779536 -0.000939262 -0.000389397 0.000581856 0.001215630 0.002235310 -0.001616526 -0.003176484 -0.000037258 0.001884646 -0.001598579 -0.002037633 0.000010770 0.000973880 0.000352622 0.002078697 0.002800426 -0.002808575 0.001133968 -0.000831474 0.001841193 -0.000874439 -0.001331048 -0.002046602 -0.001126605 0.001334951 0.000164105 0.002173567 -0.002030446 -0.000391056 0.002862864 -0.002489130 -0.000119172 -0.002881783 0.001545005 0.002158838 -0.001755675 0.000376074 -0.003081164 -0.000339080 0.001094784 0.000058922 0.002214075 -0.000622765 0.001568380 -0.000837729 -0.001037933 -0.001704650 -0.001086933 -0.001301626 -0.003132748 0.001751250 -0.001545948 0.003299519 0.001927598 0.003387440 0.000303426 -0.003339977 -0.000724570 -0.000363122 0.001894692 0.000372734 -0.000043708 -0.000468469 0.000712270 0.002649793 -0.000508532 0.003592309 0.001762620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325288736314 -688.325289440104 -0.000000703790 -688.325289437545 0.000000002559 -688.325289450037 -0.000000012491 -688.325289450216 -0.000000000179 -688.325289450228 -0.000000000013 -688.325289450 6 6.859583253837e+02 -2.807554805059e+03 8.431122047872e+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) PT10191.700S Sat Oct 1 20:37:54 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 -0.763615 0.357818 0.425258 0.403422 0.315023 0.432343 -0.751890 0.434661 -0.798224 0.383884 0.318072 0.412774 -0.750748 0.430656 -0.716163 0.307424 -0.796663 0.346077 -0.760827 0.374027 0.391865 -0.707822 0.308715 0.400766 -0.759129 0.417761 0.344534 0.00000 -19.12955 -19.12781 -19.12396 -19.12359 -19.12307 -19.12286 -19.12205 -19.11295 -19.11208 -1.02950 -1.01886 -1.01758 -1.01376 -1.01105 -1.00783 -0.99899 -0.99383 -0.99130 -0.54269 -0.54158 -0.53386 -0.53105 -0.53029 -0.52736 -0.52600 -0.52137 -0.51957 -0.43997 -0.42523 -0.42309 -0.40603 -0.39844 -0.39556 -0.39019 -0.38594 -0.37106 -0.32990 -0.32931 -0.32514 -0.32325 -0.32283 -0.32181 -0.31909 -0.31483 -0.31437 0.00416 0.03488 0.04654 0.05342 0.06915 0.07008 0.09659 0.10641 0.11057 0.11205 0.11914 0.13173 0.13401 0.14420 0.14552 0.15628 0.15900 0.16434 0.16504 0.17533 0.18061 0.18311 0.19452 0.19728 0.19967 0.21027 0.21330 0.22240 0.23416 0.24181 0.24696 0.25235 0.25961 0.26237 0.26996 0.27098 0.27265 0.27873 0.28336 0.28486 0.28869 0.29167 0.30076 0.31301 0.33129 0.34765 0.37402 0.38368 0.40402 0.41200 0.44168 0.46253 0.47723 0.49259 0.49648 0.51396 0.53368 0.54269 0.54922 0.55953 0.56929 0.58220 0.58608 0.58937 0.59590 0.60075 0.63458 0.63672 0.63996 0.65720 0.67239 0.68344 0.92298 0.94038 0.96072 0.97477 0.97676 0.98748 0.99698 1.00406 1.01100 1.01288 1.02302 1.04077 1.04520 1.04729 1.05478 1.06316 1.07535 1.07779 1.08500 1.09008 1.09687 1.10396 1.10998 1.11240 1.12995 1.14205 1.20410 1.22692 1.23863 1.25374 1.26964 1.27266 1.27862 1.28474 1.30125 1.30371 1.31228 1.32152 1.32877 1.35320 1.37235 1.38406 1.39144 1.40082 1.41779 1.42716 1.44769 1.45949 1.47722 1.47947 1.48968 1.50160 1.52701 1.57395 1.58841 1.60185 1.60806 1.61653 1.62630 1.64710 1.66360 1.68114 1.70295 1.70480 1.71102 1.74034 1.75259 1.76940 1.78881 1.79708 1.85100 1.85727 2.01920 2.02352 2.03413 2.04083 2.04987 2.05941 2.19303 2.24119 2.27363 2.29101 2.29725 2.32107 2.34686 2.35689 2.38644 2.42203 2.43597 2.53696 2.55715 2.56718 2.58177 2.58924 2.59570 2.60167 2.69785 2.69846 2.71412 2.72280 2.73216 2.75465 2.76467 2.77685 2.78650 2.82354 2.83166 2.84594 3.06356 3.06882 3.08078 3.08646 3.09319 3.10175 3.10490 3.11449 3.11805 3.12719 3.13968 3.14323 3.14982 3.16429 3.16952 3.17926 3.18508 3.21427 3.29187 3.29611 3.29803 3.31648 3.32423 3.33493 3.34776 3.36131 3.38492 3.68600 3.69231 3.70314 3.71188 3.72622 3.73174 3.74119 3.76100 3.76661 3.89668 3.90036 3.90610 3.92364 3.92742 3.93449 3.94089 3.94969 3.95711 4.99507 4.99943 5.00637 5.01345 5.02442 5.03750 5.04696 5.06933 5.22992 5.35161 5.37682 5.38784 5.40693 5.42027 5.44113 5.45943 5.47181 5.49650 5.64899 5.65486 5.66369 5.67460 5.67510 5.69764 5.70270 5.73562 5.74749 49.87306 49.87634 49.87955 49.89742 49.91494 49.92517 49.94222 49.94842 49.97727 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 -0.778099 0.379249 0.418290 0.405192 0.314971 0.417518 -0.751922 0.426017 -0.788527 0.387732 0.321169 0.408406 -0.740838 0.419748 -0.728285 0.315083 -0.785427 0.351500 -0.745187 0.373842 0.389086 -0.723166 0.315127 0.396086 -0.752610 0.408637 0.346408 0.00000 1.29606318e+00 -2.19473209e-01 -1.01774352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2943 -0.5578 -2.5868 4.2255 -76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653 -12.6535 1.9124 10.7412 5.3265 1.2038 8.6653 68.3137 -21.0632 4.8620 7.4946 -3.7103 -37.7207 1.4157 4.5081 -14.0323 40.6528 -2064.3636 -874.8111 -333.1413 -39.0384 -10.0680 168.4743 40.2948 -0.4178 44.8676 -395.6886 -469.4432 -210.0082 18.4586 23.1550 -47.1512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3252895 5.697E-9 1.228E-5 -3.8922823,10.9635902,-7.0713079,-3.4772318,5.0553059,-2.1939271 C01 [X(H18O9)] 1.1367157 1.0233917 -0.6513808 -0.000006189 0.000006076 0.000000192 0.000029787 0.000018968 0.000002963 -0.000016796 -0.000001357 -0.000006744 -0.000000993 0.000011881 0.000007847 -0.000007267 0.000001236 -0.000002873 0.000005040 -0.000002556 0.000019596 0.000001719 -0.000013160 -0.000008388 0.000009759 -0.000010820 -0.000018478 -0.000009239 0.000001908 -0.000012789 -0.000000300 -0.000002907 -0.000006301 -0.000001516 -0.000001708 0.000007152 -0.000009253 0.000008819 0.000008328 0.000005614 0.000002184 0.000012038 0.000003243 0.000001007 0.000001356 0.000017916 -0.000008365 -0.000009514 -0.000004389 0.000010263 0.000010035 -0.000021053 -0.000007143 -0.000048223 -0.000006604 -0.000004986 0.000021685 -0.000021679 -0.000023014 -0.000007072 0.000008745 0.000034121 0.000013473 0.000014446 0.000000597 -0.000012110 0.000020993 -0.000001797 -0.000007942 -0.000009916 -0.000007735 0.000001798 -0.000012281 -0.000004993 0.000015043 0.000002914 -0.000007069 0.000012183 0.000000501 -0.000002251 0.000008024 0.000006798 0.000002802 -0.000001278 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:-.04,-.1211,-2.3599;-.2382,-.8177,-1.7024;.9313,-.1736,-2.4979;-2.1011,1.662,-.1375;3.0379,.535,-3.1599;-1.3534,-1.6767,.309;3.5085,.0751,-.0497;2.6395,.032,.4114;-2.5819,-1.0232,1.371;-2.0007,-.7793,2.1214;3.9974,-.6984,.2573;-2.7904,-.1665,.9386;2.7223,-.2359,-2.6726;3.0522,-.1127,-1.7528;-3.0147,1.4464,.1537;-3.5261,1.3666,-.6608;-.5587,-1.886,-.2417;-.462,-2.8458,-.2345;.9897,.0289,1.0774;.5896,.7992,.6227;.5734,-.7364,.6253;-.662,-.3026,3.302;-.8709,.5554,3.6912;-.0108,-.1106,2.5923;-.3761,1.8675,-.542;-.2373,1.2417,-1.2973;-.0742,2.7324,-.8458; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF180 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:-.04,-.1211,-2.3599;-.2382,-.8177,-1.7024;.9313,-.1736,-2.4979;-2.1011,1.662,-.1375;3.0379,.535,-3.1599;-1.3534,-1.6767,.309;3.5086,.0751,-.0497;2.6395,.032,.4114;-2.5819,-1.0232,1.371;-2.0007,-.7793,2.1214;3.9974,-.6984,.2573;-2.7904,-.1665,.9386;2.7223,-.2359,-2.6726;3.0522,-.1127,-1.7528;-3.0147,1.4464,.1537;-3.5261,1.3666,-.6608;-.5587,-1.886,-.2417;-.462,-2.8458,-.2345;.9897,.0289,1.0774;.5897,.7992,.6227;.5734,-.7364,.6253;-.662,-.3026,3.302;-.8709,.5554,3.6912;-.0108,-.1106,2.5923;-.3761,1.8675,-.542;-.2373,1.2417,-1.2973;-.0742,2.7324,-.8458; Optimization 9Agua-solo CONF180 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/CONF180/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 12 13 15 17 17 19 19 19 20 22 22 25 25 2 3 26 17 13 15 25 13 9 17 8 11 14 19 10 12 22 15 14 16 18 21 20 21 24 25 23 24 26 27 0.9782 0.9824 1.7394 1.8378 1.8006 0.9829 1.7836 0.965 1.7504 0.9893 0.9847 0.9651 1.7732 1.7792 0.98 0.9821 1.8475 1.8077 0.9849 0.965 0.9647 1.8318 0.9799 0.9814 1.8207 1.8522 0.9651 0.9822 0.9906 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 8 8 11 6 6 10 3 3 5 4 4 12 2 2 2 6 6 18 8 8 8 20 20 21 19 17 10 10 23 4 4 4 20 20 26 1 1 1 2 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 21 22 22 22 25 25 25 25 25 25 3 26 26 17 11 14 14 10 12 12 5 14 14 12 16 16 6 18 21 18 21 21 20 21 24 21 24 24 25 19 23 24 24 20 26 27 26 27 27 104.8775 97.1379 103.8747 169.5899 105.2535 102.5887 110.5504 98.1235 101.9798 104.2342 110.28 103.7843 105.1937 102.0633 105.109 111.0016 117.3558 124.5293 84.4657 106.6748 95.7518 123.9801 101.7382 102.8368 145.1958 103.0637 102.8283 95.192 163.3595 165.8222 109.285 93.9648 105.1321 107.1701 103.629 118.5028 92.4056 123.4835 106.3957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 15 9 7 9 9 7 19 1 1 15 9 7 9 9 7 19 1 3 4 6 8 10 12 14 24 26 3 4 6 8 10 12 14 24 26 13 25 17 19 22 15 13 22 25 13 25 17 19 22 15 13 22 25 18 6 19 1 3 1 2 4 6 18 6 19 1 3 1 2 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2434 169.0119 174.1259 169.5843 176.9295 175.1759 174.9752 167.9638 182.9037 183.2405 182.8693 182.764 181.3189 184.3131 180.2314 169.3996 176.9022 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 3 26 2 2 26 26 2 2 2 3 3 3 1 1 1 8 8 11 11 11 11 11 14 14 14 6 6 10 10 10 10 10 12 12 12 6 6 12 12 12 12 12 16 16 16 2 6 18 8 21 24 8 20 24 8 8 20 20 21 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 2 2 13 13 13 13 25 25 25 25 25 25 17 17 17 13 13 13 13 19 19 19 19 19 19 15 15 15 15 17 17 17 17 17 17 22 22 22 22 25 25 25 25 25 25 21 21 21 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 17 17 5 14 5 14 4 20 27 4 20 27 6 18 21 3 5 3 5 20 21 24 20 21 24 4 16 4 16 2 18 21 2 18 21 23 24 23 24 20 26 27 20 26 27 19 19 19 25 25 25 17 17 17 10 23 10 23 10 23 4 26 27 90.1695 -16.2891 -167.99 -56.1744 -67.2069 44.6087 -63.415 43.3578 168.5137 -169.5634 -62.7907 62.3652 65.8504 -155.7219 -27.7752 7.0986 122.5014 118.2158 -126.3814 -174.8427 -69.0534 51.689 -59.504 46.2853 167.0277 -36.2018 74.9286 64.4026 175.533 -110.8518 99.2132 -27.4645 -5.373 -155.308 78.0144 140.1281 33.7542 37.3811 -68.9927 -22.8906 73.1935 -168.1147 -137.7717 -41.6876 77.0042 73.8996 -43.1166 -157.6781 100.7252 -5.6045 -104.1222 -139.5112 -34.0209 70.4538 -153.7445 96.7515 67.1295 -42.3745 -36.5936 -146.0977 72.1505 -32.9091 -144.4104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00023 0.00027 0.00036 0.00073 0.00096 0.00118 0.00140 0.00163 0.00182 0.00257 0.00288 0.00342 0.00357 0.00474 0.00526 0.00565 0.00622 0.00640 0.00649 0.00735 0.00798 0.00873 0.00916 0.00928 0.01002 0.01076 0.01107 0.01142 0.01204 0.01283 0.01302 0.01338 0.01396 0.01447 0.01507 0.01528 0.01566 0.01596 0.01656 0.01705 0.01787 0.01806 0.01862 0.01913 0.01980 0.02022 0.02074 0.03799 0.03895 0.04563 0.05087 0.05647 0.06195 0.06316 0.06428 0.06550 0.37773 0.39387 0.41172 0.41750 0.43159 0.44015 0.44079 0.44495 0.44952 0.45910 0.46299 0.46601 0.52675 0.52685 0.52701 0.52710 0.52712 0.52838 Angle between quadratic step and forces= 72.57 degrees. 1 2 3 0.00153734 0.00000515 0.00000000 0.00001072 0.00000307 0.00000307 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 1.84855 1.85644 3.28700 3.47299 3.40262 1.85740 3.37051 1.82366 3.30787 1.86945 1.86082 1.82379 3.35085 3.36224 1.85199 1.85583 3.49124 3.41612 1.86123 1.82364 1.82299 3.46154 1.85170 1.85466 3.44069 3.50013 1.82379 1.85609 1.87203 1.82386 1.83046 1.69538 1.81295 2.95990 1.83702 1.79051 1.92947 1.71258 1.77988 1.81923 1.92475 1.81138 1.83598 1.78134 1.83450 1.93734 2.04824 2.17345 1.47420 1.86183 1.67118 2.16386 1.77567 1.79484 2.53414 1.79880 1.79469 1.66141 2.85116 2.89414 1.90738 1.64000 1.83490 1.87047 1.80867 2.06826 1.61278 2.15519 1.85696 3.13002 3.02367 2.94981 3.03907 2.95980 3.08800 3.05740 3.05389 2.93152 3.19227 3.19815 3.19167 3.18983 3.16461 3.21687 3.14563 2.95658 3.08753 1.57375 -0.28430 -2.93198 -0.98043 -1.17298 0.77857 -1.10680 0.75674 2.94112 -2.95944 -1.09590 1.08848 1.14931 -2.71786 -0.48477 0.12389 2.13805 2.06325 -2.20577 -3.05158 -1.20521 0.90214 -1.03854 0.80783 2.91518 -0.63184 1.30775 1.12404 3.06363 -1.93473 1.73160 -0.47935 -0.09378 -2.71064 1.36161 2.44570 0.58912 0.65242 -1.20415 -0.39952 1.27747 -2.93416 -2.40457 -0.72759 1.34398 1.28979 -0.75253 -2.75200 1.75799 -0.09782 -1.81728 -2.43493 -0.59378 1.22965 -2.68335 1.68863 1.17163 -0.73958 -0.63868 -2.54989 1.25926 -0.57437 -2.52044 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00010 0.00059 0.00023 -0.00000 -0.00015 0.00000 -0.00020 0.00003 -0.00005 -0.00001 -0.00048 0.00083 -0.00001 0.00003 0.00036 -0.00051 0.00000 -0.00001 0.00001 0.00057 -0.00003 0.00003 0.00070 0.00057 0.00000 -0.00006 0.00001 0.00001 -0.00003 0.00054 0.00024 0.00027 0.00002 0.00005 0.00183 -0.00066 0.00025 -0.00009 -0.00175 -0.00024 -0.00001 0.00110 0.00014 0.00074 0.00126 0.00467 -0.00221 -0.00018 -0.00089 -0.00537 -0.00023 -0.00004 -0.00003 0.00023 -0.00013 0.00039 -0.00223 0.00206 -0.00209 0.00003 0.00006 -0.00048 0.00016 -0.00015 -0.00037 0.00083 -0.00010 -0.00005 -0.00017 0.00117 0.00056 -0.00013 -0.00017 -0.00022 0.00034 0.00090 0.00055 0.00011 0.00053 0.00043 -0.00071 0.00023 -0.00052 -0.00023 0.00003 0.01315 0.01274 0.00222 0.00130 0.00276 0.00184 -0.00027 -0.00076 0.00003 -0.00051 -0.00100 -0.00021 -0.01452 -0.00559 -0.01231 -0.00147 -0.00370 -0.00076 -0.00299 -0.00299 -0.00277 -0.00188 -0.00075 -0.00053 0.00037 0.00105 0.00201 0.00034 0.00130 0.00088 -0.00805 -0.00169 0.00078 -0.00816 -0.00179 0.00031 0.00053 0.00021 0.00043 -0.00123 -0.00174 -0.00183 -0.00255 -0.00306 -0.00314 0.00835 0.00717 0.01035 0.00017 0.00021 -0.00022 -0.00716 -0.00735 -0.00735 0.00131 0.00351 0.00200 0.00421 0.00168 0.00389 0.00021 0.00022 0.00036 -0.00011 -0.00002 -0.00010 0.00058 0.00022 -0.00000 -0.00015 0.00000 -0.00020 0.00003 -0.00005 -0.00001 -0.00048 0.00083 -0.00001 0.00003 0.00036 -0.00051 0.00000 -0.00001 0.00001 0.00057 -0.00003 0.00003 0.00069 0.00057 0.00000 -0.00006 0.00001 0.00001 -0.00003 0.00054 0.00024 0.00026 0.00001 0.00005 0.00183 -0.00066 0.00026 -0.00009 -0.00175 -0.00024 -0.00001 0.00110 0.00014 0.00074 0.00125 0.00465 -0.00221 -0.00020 -0.00089 -0.00537 -0.00023 -0.00003 -0.00003 0.00023 -0.00013 0.00038 -0.00223 0.00206 -0.00209 0.00002 0.00006 -0.00048 0.00016 -0.00015 -0.00037 0.00083 -0.00010 -0.00005 -0.00017 0.00117 0.00057 -0.00013 -0.00017 -0.00023 0.00034 0.00090 0.00055 0.00011 0.00052 0.00043 -0.00071 0.00022 -0.00052 -0.00023 0.00003 0.01316 0.01274 0.00222 0.00131 0.00276 0.00184 -0.00027 -0.00076 0.00003 -0.00051 -0.00100 -0.00021 -0.01453 -0.00557 -0.01231 -0.00146 -0.00370 -0.00076 -0.00299 -0.00299 -0.00277 -0.00188 -0.00074 -0.00052 0.00037 0.00105 0.00201 0.00034 0.00130 0.00088 -0.00805 -0.00169 0.00078 -0.00815 -0.00179 0.00031 0.00053 0.00021 0.00043 -0.00123 -0.00174 -0.00183 -0.00255 -0.00306 -0.00314 0.00834 0.00717 0.01035 0.00017 0.00021 -0.00022 -0.00716 -0.00735 -0.00735 0.00131 0.00351 0.00200 0.00421 0.00168 0.00388 0.00020 0.00021 0.00036 1.84844 1.85642 3.28690 3.47358 3.40284 1.85739 3.37036 1.82366 3.30767 1.86948 1.86077 1.82379 3.35037 3.36308 1.85199 1.85585 3.49160 3.41560 1.86124 1.82363 1.82300 3.46212 1.85167 1.85469 3.44139 3.50070 1.82379 1.85603 1.87203 1.82386 1.83043 1.69591 1.81319 2.96016 1.83703 1.79056 1.93130 1.71192 1.78014 1.81914 1.92300 1.81114 1.83597 1.78244 1.83463 1.93808 2.04949 2.17810 1.47200 1.86163 1.67029 2.15849 1.77544 1.79481 2.53412 1.79903 1.79457 1.66179 2.84893 2.89620 1.90530 1.64002 1.83496 1.86999 1.80883 2.06811 1.61241 2.15602 1.85685 3.12997 3.02349 2.95098 3.03964 2.95968 3.08783 3.05717 3.05423 2.93242 3.19282 3.19826 3.19220 3.19027 3.16390 3.21709 3.14511 2.95635 3.08755 1.58691 -0.27156 -2.92976 -0.97912 -1.17022 0.78041 -1.10707 0.75598 2.94115 -2.95995 -1.09690 1.08827 1.13478 -2.72343 -0.49708 0.12243 2.13435 2.06250 -2.20876 -3.05457 -1.20798 0.90026 -1.03928 0.80731 2.91555 -0.63079 1.30976 1.12438 3.06493 -1.93385 1.72355 -0.48103 -0.09300 -2.71879 1.35982 2.44601 0.58965 0.65264 -1.20372 -0.40075 1.27573 -2.93598 -2.40712 -0.73064 1.34083 1.29814 -0.74535 -2.74165 1.75815 -0.09761 -1.81749 -2.44209 -0.60113 1.22231 -2.68204 1.69214 1.17364 -0.73537 -0.63700 -2.54600 1.25947 -0.57416 -2.52008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.010825 0.001540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.599070e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.1728522866 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) -0.0245003528 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978212 0.000000 0.982386 1.554172 0.000000 3.516641 3.473895 4.258614 0.000000 3.247063 3.832307 2.319044 6.067389 0.000000 3.356799 2.455029 3.918931 3.450395 6.017310 0.000000 4.238854 4.191245 3.563466 5.830417 3.179080 5.180374 0.000000 3.857894 3.670308 3.380023 5.042934 3.628445 4.344409 0.984704 0.000000 4.603819 3.870514 5.294619 3.117264 7.385038 1.750449 6.349677 5.412745 0.000000 4.935643 4.210651 5.504741 3.327607 7.416679 2.123525 5.982963 5.011430 0.980032 0.000000 4.846028 4.668538 4.155523 6.551250 3.757563 5.439833 0.965111 1.549559 6.680857 6.281686 0.000000 4.295061 3.729991 5.065659 2.230839 7.159510 2.177648 6.380599 5.459078 0.982061 1.548616 6.842667 0.000000 2.782249 3.169256 1.800587 5.770024 0.965037 5.251398 2.755867 3.096719 6.716032 6.751667 3.228697 6.590568 0.000000 3.151218 3.365441 2.248842 5.684605 1.549058 5.109466 1.773194 2.207935 6.506187 6.402050 2.297198 6.432948 0.984922 0.000000 4.198193 4.034906 5.022588 0.982892 6.960195 3.540897 6.668968 5.834161 2.787178 3.139122 7.333578 1.807731 6.612974 6.547765 0.000000 4.153727 4.082437 5.061143 1.546555 7.072656 3.862955 7.178283 6.398860 3.275790 3.830454 7.855606 2.334442 6.757029 6.830426 0.965029 0.000000 2.805512 1.837828 3.200495 3.870176 5.226132 0.989272 4.519459 3.786048 2.727380 2.981404 4.734792 3.054600 4.404218 4.297304 4.158570 4.422724 0.000000 3.481333 2.513585 3.768997 4.797564 5.677733 1.567464 4.932618 4.279981 3.223917 3.491233 4.973908 3.738563 4.784931 4.703676 5.009078 5.226385 0.964684 0.000000 3.591416 3.154636 3.581584 3.700779 4.733511 2.998295 2.759939 1.779223 3.734893 3.268888 3.201277 3.787676 4.139437 3.504908 4.347171 5.020260 2.793682 3.477412 0.000000 3.184259 2.950518 3.286529 2.926138 4.513468 3.162914 3.081622 2.198898 3.733634 3.383481 3.740209 3.529469 4.059374 3.541000 3.691938 4.348408 3.045714 3.889311 0.979876 0.000000 3.109138 2.466507 3.193694 3.672474 4.692291 2.167314 3.119113 2.214678 3.254943 2.977675 3.443925 3.426149 3.967927 3.491239 4.226347 4.783593 1.831769 2.502249 0.981445 1.535625 0.000000 5.698922 5.048651 6.016203 4.214406 7.493116 3.365189 5.363762 4.400884 2.816783 1.847483 5.580067 3.183451 6.866878 6.275558 4.301923 5.166556 3.882768 4.360578 2.790463 3.155860 2.979769 0.000000 6.145300 5.601489 6.487282 4.170983 7.887723 4.081054 5.779646 4.832610 3.286857 2.349973 6.088031 3.432581 7.350869 6.743465 4.231313 5.162189 4.639644 5.210281 3.251263 3.407108 3.626899 0.965107 0.000000 4.952325 4.358419 5.177042 3.868239 6.542042 3.077176 4.404538 3.435208 2.989204 2.151475 4.675813 3.234838 5.933326 5.316162 4.170708 5.012197 3.388810 3.959254 1.820736 2.251107 2.145165 0.982199 1.546302 0.000000 2.715260 2.928465 3.114640 1.783595 4.503802 3.773700 4.306511 3.656797 4.108714 4.091327 5.133302 3.486858 4.308592 4.140141 2.761070 3.191763 3.769979 4.724155 2.805096 1.852187 3.007421 4.423560 4.459426 3.724271 0.000000 1.739404 2.098875 2.193200 2.235004 3.833461 3.513251 4.116921 3.557949 4.212703 4.345323 4.910575 3.674321 3.582452 3.586470 3.140274 3.352142 3.316678 4.229424 2.935250 2.136816 2.875163 4.870215 5.075184 4.124169 0.990634 0.000000 3.230549 3.655664 3.490720 2.399093 4.457396 4.733950 4.531151 4.029500 5.030687 4.984808 5.437391 4.354958 4.468583 4.323378 3.361479 3.716911 4.682926 5.625023 3.484206 2.516854 3.823097 5.173164 5.094950 4.461748 0.965144 1.566083 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:1.24,-1.8965,.6555;.7239,-1.2748,1.2071;2.1304,-1.4882,.5811;-1.7194,-1.6697,-1.2306;4.2494,-1.1242,-.2879;-1.2962,.0083,1.7544;2.9569,1.7602,-.6285;1.9775,1.6925,-.5522;-2.9124,.0453,1.0831;-2.8362,.8858,.5848;3.2089,2.4775,-.0341;-2.862,-.6506,.3919;3.7285,-.6805,.3926;3.5032,.1997,.0122;-2.6418,-1.8497,-.9428;-2.6265,-2.7512,-.5988;-.3274,.0352,1.9528;-.239,.3583,2.8575;.2311,1.3732,-.4352;.134,.5836,-1.0074;.1369,1.0044,.4695;-2.3613,2.4028,-.3566;-2.7584,2.3698,-1.2356;-1.431,2.115,-.4845;-.0547,-1.1563,-1.6135;.4801,-1.52,-.8631;.3538,-1.4852,-2.4237; 0.9407269 0.5074312 0.4321781 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= 1.74D-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 -688.325289450226 -688.325289450 1 6.859583272820e+02 -2.807554814524e+03 8.431122123542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.95D+01 1.44D+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= 1.26D+00 1.62D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.27D-02 1.33D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.75D-05 5.95D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.35D-08 2.45D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.58D-11 7.20D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.77D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.475 0.109 98.333 0.525 -0.276 95.947 94.096 -0.273 91.004 0.077 0.723 90.329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4054.800S Sat Oct 1 20:46:22 2022 -19.12955 -19.12781 -19.12396 -19.12359 -19.12307 -19.12286 -19.12205 -19.11295 -19.11208 -1.02950 -1.01886 -1.01758 -1.01376 -1.01105 -1.00783 -0.99899 -0.99383 -0.99130 -0.54269 -0.54158 -0.53386 -0.53105 -0.53029 -0.52736 -0.52600 -0.52137 -0.51957 -0.43997 -0.42523 -0.42309 -0.40603 -0.39844 -0.39556 -0.39019 -0.38594 -0.37106 -0.32990 -0.32931 -0.32514 -0.32325 -0.32283 -0.32181 -0.31909 -0.31483 -0.31437 0.00416 0.03488 0.04654 0.05342 0.06915 0.07008 0.09659 0.10641 0.11057 0.11205 0.11914 0.13173 0.13401 0.14420 0.14552 0.15628 0.15900 0.16434 0.16504 0.17533 0.18061 0.18311 0.19452 0.19728 0.19967 0.21027 0.21330 0.22240 0.23416 0.24181 0.24696 0.25235 0.25961 0.26237 0.26996 0.27098 0.27265 0.27873 0.28336 0.28486 0.28869 0.29167 0.30076 0.31301 0.33129 0.34765 0.37402 0.38368 0.40402 0.41200 0.44168 0.46253 0.47723 0.49259 0.49648 0.51396 0.53368 0.54269 0.54922 0.55953 0.56929 0.58220 0.58608 0.58937 0.59590 0.60075 0.63458 0.63672 0.63996 0.65720 0.67239 0.68344 0.92298 0.94038 0.96072 0.97477 0.97676 0.98748 0.99698 1.00406 1.01100 1.01288 1.02302 1.04077 1.04520 1.04729 1.05478 1.06316 1.07535 1.07779 1.08500 1.09008 1.09687 1.10396 1.10998 1.11240 1.12995 1.14205 1.20410 1.22692 1.23863 1.25374 1.26964 1.27266 1.27862 1.28474 1.30125 1.30371 1.31228 1.32152 1.32877 1.35320 1.37235 1.38406 1.39144 1.40082 1.41779 1.42716 1.44769 1.45949 1.47722 1.47947 1.48968 1.50160 1.52701 1.57395 1.58841 1.60185 1.60806 1.61653 1.62630 1.64710 1.66360 1.68114 1.70295 1.70480 1.71102 1.74034 1.75259 1.76940 1.78881 1.79708 1.85100 1.85727 2.01920 2.02352 2.03413 2.04083 2.04987 2.05941 2.19303 2.24119 2.27363 2.29101 2.29725 2.32107 2.34686 2.35689 2.38644 2.42203 2.43597 2.53696 2.55715 2.56718 2.58177 2.58924 2.59570 2.60167 2.69785 2.69846 2.71412 2.72280 2.73216 2.75465 2.76467 2.77685 2.78650 2.82354 2.83166 2.84594 3.06356 3.06882 3.08078 3.08646 3.09319 3.10175 3.10490 3.11449 3.11805 3.12719 3.13968 3.14323 3.14982 3.16429 3.16952 3.17926 3.18508 3.21427 3.29187 3.29611 3.29803 3.31648 3.32423 3.33493 3.34776 3.36131 3.38492 3.68600 3.69231 3.70314 3.71188 3.72622 3.73174 3.74119 3.76100 3.76661 3.89668 3.90036 3.90610 3.92364 3.92742 3.93449 3.94089 3.94969 3.95711 4.99507 4.99943 5.00637 5.01345 5.02442 5.03750 5.04696 5.06933 5.22992 5.35161 5.37682 5.38784 5.40693 5.42027 5.44113 5.45943 5.47181 5.49650 5.64899 5.65486 5.66369 5.67460 5.67510 5.69764 5.70270 5.73562 5.74749 49.87306 49.87634 49.87955 49.89742 49.91494 49.92517 49.94222 49.94842 49.97726 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 -0.778099 0.379249 0.418290 0.405192 0.314971 0.417518 -0.751922 0.426017 -0.788527 0.387732 0.321169 0.408406 -0.740838 0.419748 -0.728285 0.315083 -0.785427 0.351500 -0.745187 0.373842 0.389086 -0.723166 0.315127 0.396086 -0.752610 0.408637 0.346408 -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 0.019440 -0.004736 0.007611 -0.006120 -0.008009 -0.016409 0.017741 -0.011953 0.002435 -0.00000 1.29606328e+00 -2.19473262e-01 -1.01774363e+00 1.02474572e+02 1.08923942e-01 9.83326049e+01 5.25227615e-01 -2.75523299e-01 9.59473617e+01 -0.0005 0.0006 0.0011 4.8221 8.2394 10.1627 33.2565 36.8104 39.7302 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 33.1176 36.3611 39.6389 49.8328 55.8092 61.8107 68.0778 79.7902 94.9545 146.6687 167.4172 182.7585 190.3083 197.1869 200.1578 216.4924 218.8650 228.0386 229.6123 237.7192 238.1341 253.5065 256.2945 263.3490 265.0067 278.2765 299.1731 410.6375 416.1335 430.4367 446.1990 459.0132 469.5941 565.3835 579.8454 594.6541 623.8439 648.7140 677.3915 693.1200 709.0885 728.8824 763.1672 780.0512 797.0941 828.4118 877.0206 910.3596 1604.7150 1606.6714 1613.1227 1624.7404 1626.1675 1628.7583 1644.8996 1652.8004 1668.9571 3263.1188 3289.4316 3358.0511 3407.5122 3419.5909 3431.5594 3458.9104 3471.1583 3498.0472 3511.1450 3530.8028 3548.0323 3828.8695 3829.3103 3830.0163 3830.8788 3831.0466 3835.4088 4.7987 5.2057 5.3286 5.1561 5.5153 5.5946 7.1075 6.9433 6.7307 4.9044 3.4832 4.3270 4.2159 5.4151 5.5679 1.7304 2.5005 1.8842 3.1276 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.04,-.1211,-2.3599;-.2382,-.8177,-1.7024;.9313,-.1736,-2.4979;-2.1011,1.662,-.1375;3.0379,.535,-3.1599;-1.3534,-1.6767,.309;3.5085,.0751,-.0497;2.6395,.032,.4114;-2.5819,-1.0232,1.371;-2.0007,-.7793,2.1214;3.9974,-.6984,.2573;-2.7904,-.1665,.9386;2.7223,-.2359,-2.6726;3.0522,-.1127,-1.7528;-3.0147,1.4464,.1537;-3.5261,1.3666,-.6608;-.5587,-1.886,-.2417;-.462,-2.8458,-.2345;.9897,.0289,1.0774;.5896,.7992,.6227;.5734,-.7364,.6253;-.662,-.3026,3.302;-.8709,.5554,3.6912;-.0108,-.1106,2.5923;-.3761,1.8675,-.542;-.2373,1.2417,-1.2973;-.0742,2.7324,-.8458; 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:-.04,-.1211,-2.3599;-.2382,-.8177,-1.7024;.9313,-.1736,-2.4979;-2.1011,1.662,-.1375;3.0379,.535,-3.1599;-1.3534,-1.6767,.309;3.5086,.0751,-.0497;2.6395,.032,.4114;-2.5819,-1.0232,1.371;-2.0007,-.7793,2.1214;3.9974,-.6984,.2573;-2.7904,-.1665,.9386;2.7223,-.2359,-2.6726;3.0522,-.1127,-1.7528;-3.0147,1.4464,.1537;-3.5261,1.3666,-.6608;-.5587,-1.886,-.2417;-.462,-2.8458,-.2345;.9897,.0289,1.0774;.5897,.7992,.6227;.5734,-.7364,.6253;-.662,-.3026,3.302;-.8709,.5554,3.6912;-.0108,-.1106,2.5923;-.3761,1.8675,-.542;-.2373,1.2417,-1.2973;-.0742,2.7324,-.8458; 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 CONF180 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 45 590.1728522866 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) -0.0245003528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978212 0.000000 0.982386 1.554172 0.000000 3.516641 3.473895 4.258614 0.000000 3.247063 3.832307 2.319044 6.067389 0.000000 3.356799 2.455029 3.918931 3.450395 6.017310 0.000000 4.238854 4.191245 3.563466 5.830417 3.179080 5.180374 0.000000 3.857894 3.670308 3.380023 5.042934 3.628445 4.344409 0.984704 0.000000 4.603819 3.870514 5.294619 3.117264 7.385038 1.750449 6.349677 5.412745 0.000000 4.935643 4.210651 5.504741 3.327607 7.416679 2.123525 5.982963 5.011430 0.980032 0.000000 4.846028 4.668538 4.155523 6.551250 3.757563 5.439833 0.965111 1.549559 6.680857 6.281686 0.000000 4.295061 3.729991 5.065659 2.230839 7.159510 2.177648 6.380599 5.459078 0.982061 1.548616 6.842667 0.000000 2.782249 3.169256 1.800587 5.770024 0.965037 5.251398 2.755867 3.096719 6.716032 6.751667 3.228697 6.590568 0.000000 3.151218 3.365441 2.248842 5.684605 1.549058 5.109466 1.773194 2.207935 6.506187 6.402050 2.297198 6.432948 0.984922 0.000000 4.198193 4.034906 5.022588 0.982892 6.960195 3.540897 6.668968 5.834161 2.787178 3.139122 7.333578 1.807731 6.612974 6.547765 0.000000 4.153727 4.082437 5.061143 1.546555 7.072656 3.862955 7.178283 6.398860 3.275790 3.830454 7.855606 2.334442 6.757029 6.830426 0.965029 0.000000 2.805512 1.837828 3.200495 3.870176 5.226132 0.989272 4.519459 3.786048 2.727380 2.981404 4.734792 3.054600 4.404218 4.297304 4.158570 4.422724 0.000000 3.481333 2.513585 3.768997 4.797564 5.677733 1.567464 4.932618 4.279981 3.223917 3.491233 4.973908 3.738563 4.784931 4.703676 5.009078 5.226385 0.964684 0.000000 3.591416 3.154636 3.581584 3.700779 4.733511 2.998295 2.759939 1.779223 3.734893 3.268888 3.201277 3.787676 4.139437 3.504908 4.347171 5.020260 2.793682 3.477412 0.000000 3.184259 2.950518 3.286529 2.926138 4.513468 3.162914 3.081622 2.198898 3.733634 3.383481 3.740209 3.529469 4.059374 3.541000 3.691938 4.348408 3.045714 3.889311 0.979876 0.000000 3.109138 2.466507 3.193694 3.672474 4.692291 2.167314 3.119113 2.214678 3.254943 2.977675 3.443925 3.426149 3.967927 3.491239 4.226347 4.783593 1.831769 2.502249 0.981445 1.535625 0.000000 5.698922 5.048651 6.016203 4.214406 7.493116 3.365189 5.363762 4.400884 2.816783 1.847483 5.580067 3.183451 6.866878 6.275558 4.301923 5.166556 3.882768 4.360578 2.790463 3.155860 2.979769 0.000000 6.145300 5.601489 6.487282 4.170983 7.887723 4.081054 5.779646 4.832610 3.286857 2.349973 6.088031 3.432581 7.350869 6.743465 4.231313 5.162189 4.639644 5.210281 3.251263 3.407108 3.626899 0.965107 0.000000 4.952325 4.358419 5.177042 3.868239 6.542042 3.077176 4.404538 3.435208 2.989204 2.151475 4.675813 3.234838 5.933326 5.316162 4.170708 5.012197 3.388810 3.959254 1.820736 2.251107 2.145165 0.982199 1.546302 0.000000 2.715260 2.928465 3.114640 1.783595 4.503802 3.773700 4.306511 3.656797 4.108714 4.091327 5.133302 3.486858 4.308592 4.140141 2.761070 3.191763 3.769979 4.724155 2.805096 1.852187 3.007421 4.423560 4.459426 3.724271 0.000000 1.739404 2.098875 2.193200 2.235004 3.833461 3.513251 4.116921 3.557949 4.212703 4.345323 4.910575 3.674321 3.582452 3.586470 3.140274 3.352142 3.316678 4.229424 2.935250 2.136816 2.875163 4.870215 5.075184 4.124169 0.990634 0.000000 3.230549 3.655664 3.490720 2.399093 4.457396 4.733950 4.531151 4.029500 5.030687 4.984808 5.437391 4.354958 4.468583 4.323378 3.361479 3.716911 4.682926 5.625023 3.484206 2.516854 3.823097 5.173164 5.094950 4.461748 0.965144 1.566083 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:1.24,-1.8965,.6555;.7239,-1.2748,1.2071;2.1304,-1.4882,.5811;-1.7194,-1.6697,-1.2306;4.2494,-1.1242,-.2879;-1.2962,.0083,1.7544;2.9569,1.7602,-.6285;1.9775,1.6925,-.5522;-2.9124,.0453,1.0831;-2.8362,.8858,.5848;3.2089,2.4775,-.0341;-2.862,-.6506,.3919;3.7285,-.6805,.3926;3.5032,.1997,.0122;-2.6418,-1.8497,-.9428;-2.6265,-2.7512,-.5988;-.3274,.0352,1.9528;-.239,.3583,2.8575;.2311,1.3732,-.4352;.134,.5836,-1.0074;.1369,1.0044,.4695;-2.3613,2.4028,-.3566;-2.7584,2.3698,-1.2356;-1.431,2.115,-.4845;-.0547,-1.1563,-1.6135;.4801,-1.52,-.8631;.3538,-1.4852,-2.4237; 0.9407269 0.5074312 0.4321781 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= 1.74D-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 -688.325289450205 -688.325289450 1 6.859583245793e+02 -2.807554813633e+03 8.431122141656e+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. PT76.100S Sat Oct 1 20:46:32 2022 -19.12955 -19.12781 -19.12396 -19.12359 -19.12307 -19.12286 -19.12205 -19.11295 -19.11208 -1.02950 -1.01886 -1.01758 -1.01376 -1.01105 -1.00783 -0.99899 -0.99383 -0.99130 -0.54269 -0.54158 -0.53386 -0.53105 -0.53029 -0.52736 -0.52600 -0.52137 -0.51957 -0.43997 -0.42523 -0.42309 -0.40603 -0.39844 -0.39556 -0.39019 -0.38594 -0.37106 -0.32990 -0.32931 -0.32514 -0.32325 -0.32283 -0.32181 -0.31909 -0.31483 -0.31437 0.00416 0.03488 0.04654 0.05342 0.06915 0.07008 0.09659 0.10641 0.11057 0.11205 0.11914 0.13173 0.13401 0.14420 0.14552 0.15628 0.15900 0.16434 0.16504 0.17533 0.18061 0.18311 0.19452 0.19728 0.19967 0.21027 0.21330 0.22240 0.23416 0.24181 0.24696 0.25235 0.25961 0.26237 0.26996 0.27098 0.27265 0.27873 0.28336 0.28486 0.28869 0.29167 0.30076 0.31301 0.33129 0.34765 0.37402 0.38368 0.40402 0.41200 0.44168 0.46253 0.47723 0.49259 0.49648 0.51396 0.53368 0.54269 0.54922 0.55953 0.56929 0.58220 0.58608 0.58937 0.59590 0.60075 0.63458 0.63672 0.63996 0.65720 0.67239 0.68344 0.92298 0.94038 0.96072 0.97477 0.97676 0.98748 0.99698 1.00406 1.01100 1.01288 1.02302 1.04077 1.04520 1.04729 1.05478 1.06316 1.07535 1.07779 1.08500 1.09008 1.09687 1.10396 1.10998 1.11240 1.12995 1.14205 1.20410 1.22692 1.23863 1.25374 1.26964 1.27266 1.27862 1.28474 1.30125 1.30371 1.31228 1.32152 1.32877 1.35320 1.37235 1.38406 1.39144 1.40082 1.41779 1.42716 1.44769 1.45949 1.47722 1.47947 1.48968 1.50160 1.52701 1.57395 1.58841 1.60185 1.60806 1.61653 1.62630 1.64710 1.66360 1.68114 1.70295 1.70480 1.71102 1.74034 1.75259 1.76940 1.78881 1.79708 1.85100 1.85727 2.01920 2.02352 2.03413 2.04083 2.04987 2.05941 2.19303 2.24119 2.27363 2.29101 2.29725 2.32107 2.34686 2.35689 2.38644 2.42203 2.43597 2.53696 2.55715 2.56718 2.58177 2.58924 2.59570 2.60167 2.69785 2.69846 2.71412 2.72280 2.73216 2.75465 2.76467 2.77685 2.78650 2.82354 2.83166 2.84594 3.06356 3.06882 3.08078 3.08646 3.09319 3.10175 3.10490 3.11449 3.11805 3.12719 3.13968 3.14323 3.14982 3.16429 3.16952 3.17926 3.18508 3.21427 3.29187 3.29611 3.29803 3.31648 3.32423 3.33493 3.34776 3.36131 3.38492 3.68600 3.69231 3.70314 3.71188 3.72622 3.73174 3.74119 3.76100 3.76661 3.89668 3.90036 3.90610 3.92364 3.92742 3.93449 3.94089 3.94969 3.95711 4.99507 4.99943 5.00637 5.01345 5.02442 5.03750 5.04696 5.06933 5.22992 5.35161 5.37682 5.38784 5.40693 5.42027 5.44113 5.45943 5.47181 5.49650 5.64899 5.65486 5.66369 5.67460 5.67510 5.69764 5.70270 5.73562 5.74749 49.87306 49.87634 49.87955 49.89742 49.91494 49.92517 49.94222 49.94842 49.97727 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 -0.778098 0.379249 0.418290 0.405192 0.314971 0.417518 -0.751922 0.426017 -0.788527 0.387732 0.321169 0.408406 -0.740838 0.419748 -0.728285 0.315083 -0.785427 0.351500 -0.745187 0.373842 0.389086 -0.723166 0.315127 0.396086 -0.752610 0.408637 0.346408 -0.00000 3.2943 -0.5578 -2.5868 4.2255 -76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653 -12.6535 1.9124 10.7412 5.3265 1.2038 8.6653 68.3137 -21.0632 4.8620 7.4946 -3.7103 -37.7207 1.4157 4.5081 -14.0323 40.6528 -2064.3636 -874.8112 -333.1413 -39.0384 -10.0680 168.4743 40.2948 -0.4178 44.8676 -395.6886 -469.4432 -210.0082 18.4586 23.1550 -47.1512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3252895 RMSD=9.511e-10 Dipole=1.1367157,1.0233915,-0.6513808 Quadrupole=-3.8922827,10.9635903,-7.0713076,-3.4772315,5.0553061,-2.1939273 PG=C01 [X(H18O9)] 0 -0.0399668404 -0.1211181603 -2.3599456836 0 -0.238188897 -0.8176901033 -1.7023788305 0 0.9312641653 -0.173554332 -2.4979406145 0 -2.1010509295 1.662014422 -0.1375288924 0 3.0378634038 0.5349944599 -3.1598787593 0 -1.353448266 -1.6766930774 0.3089587849 0 3.5085499465 0.0750602758 -0.0496593848 0 2.6395132658 0.0320066306 0.4113866031 0 -2.5819313292 -1.0232239495 1.3709758294 0 -2.0007412299 -0.7792988072 2.1214302721 0 3.9974388106 -0.6983628716 0.2573307393 0 -2.7904199636 -0.1664625227 0.9386152156 0 2.7222743151 -0.2358952718 -2.6726122523 0 3.0521983663 -0.1127066792 -1.7528048451 0 -3.0147224567 1.4464480643 0.1536947948 0 -3.5260925202 1.3665954531 -0.660802511 0 -0.5587257927 -1.8860330028 -0.2417239696 0 -0.4619652541 -2.8458246146 -0.2344873619 0 0.9896662668 0.0288934275 1.0774406267 0 0.5896495055 0.7991838331 0.6226929095 0 0.5734438663 -0.736352995 0.6253435165 0 -0.6620068664 -0.3026462721 3.3020177294 0 -0.8708776282 0.5554496871 3.6912163068 0 -0.0107723075 -0.1105929635 2.5922822911 0 -0.3761235667 1.8675297027 -0.5420024354 0 -0.2372992795 1.241720322 -1.2972807204 0 -0.0741761198 2.7324179401 -0.8458084641 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:-.04,-.1211,-2.3599;-.2382,-.8177,-1.7024;.9313,-.1736,-2.4979;-2.1011,1.662,-.1375;3.0379,.535,-3.1599;-1.3534,-1.6767,.309;3.5086,.0751,-.0497;2.6395,.032,.4114;-2.5819,-1.0232,1.371;-2.0007,-.7793,2.1214;3.9974,-.6984,.2573;-2.7904,-.1665,.9386;2.7223,-.2359,-2.6726;3.0522,-.1127,-1.7528;-3.0147,1.4464,.1537;-3.5261,1.3666,-.6608;-.5587,-1.886,-.2417;-.462,-2.8458,-.2345;.9897,.0289,1.0774;.5897,.7992,.6227;.5734,-.7364,.6253;-.662,-.3026,3.302;-.8709,.5554,3.6912;-.0108,-.1106,2.5923;-.3761,1.8675,-.542;-.2373,1.2417,-1.2973;-.0742,2.7324,-.8458; 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 CONF180 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 45 590.1728522866 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) -0.0245003528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978212 0.000000 0.982386 1.554172 0.000000 3.516641 3.473895 4.258614 0.000000 3.247063 3.832307 2.319044 6.067389 0.000000 3.356799 2.455029 3.918931 3.450395 6.017310 0.000000 4.238854 4.191245 3.563466 5.830417 3.179080 5.180374 0.000000 3.857894 3.670308 3.380023 5.042934 3.628445 4.344409 0.984704 0.000000 4.603819 3.870514 5.294619 3.117264 7.385038 1.750449 6.349677 5.412745 0.000000 4.935643 4.210651 5.504741 3.327607 7.416679 2.123525 5.982963 5.011430 0.980032 0.000000 4.846028 4.668538 4.155523 6.551250 3.757563 5.439833 0.965111 1.549559 6.680857 6.281686 0.000000 4.295061 3.729991 5.065659 2.230839 7.159510 2.177648 6.380599 5.459078 0.982061 1.548616 6.842667 0.000000 2.782249 3.169256 1.800587 5.770024 0.965037 5.251398 2.755867 3.096719 6.716032 6.751667 3.228697 6.590568 0.000000 3.151218 3.365441 2.248842 5.684605 1.549058 5.109466 1.773194 2.207935 6.506187 6.402050 2.297198 6.432948 0.984922 0.000000 4.198193 4.034906 5.022588 0.982892 6.960195 3.540897 6.668968 5.834161 2.787178 3.139122 7.333578 1.807731 6.612974 6.547765 0.000000 4.153727 4.082437 5.061143 1.546555 7.072656 3.862955 7.178283 6.398860 3.275790 3.830454 7.855606 2.334442 6.757029 6.830426 0.965029 0.000000 2.805512 1.837828 3.200495 3.870176 5.226132 0.989272 4.519459 3.786048 2.727380 2.981404 4.734792 3.054600 4.404218 4.297304 4.158570 4.422724 0.000000 3.481333 2.513585 3.768997 4.797564 5.677733 1.567464 4.932618 4.279981 3.223917 3.491233 4.973908 3.738563 4.784931 4.703676 5.009078 5.226385 0.964684 0.000000 3.591416 3.154636 3.581584 3.700779 4.733511 2.998295 2.759939 1.779223 3.734893 3.268888 3.201277 3.787676 4.139437 3.504908 4.347171 5.020260 2.793682 3.477412 0.000000 3.184259 2.950518 3.286529 2.926138 4.513468 3.162914 3.081622 2.198898 3.733634 3.383481 3.740209 3.529469 4.059374 3.541000 3.691938 4.348408 3.045714 3.889311 0.979876 0.000000 3.109138 2.466507 3.193694 3.672474 4.692291 2.167314 3.119113 2.214678 3.254943 2.977675 3.443925 3.426149 3.967927 3.491239 4.226347 4.783593 1.831769 2.502249 0.981445 1.535625 0.000000 5.698922 5.048651 6.016203 4.214406 7.493116 3.365189 5.363762 4.400884 2.816783 1.847483 5.580067 3.183451 6.866878 6.275558 4.301923 5.166556 3.882768 4.360578 2.790463 3.155860 2.979769 0.000000 6.145300 5.601489 6.487282 4.170983 7.887723 4.081054 5.779646 4.832610 3.286857 2.349973 6.088031 3.432581 7.350869 6.743465 4.231313 5.162189 4.639644 5.210281 3.251263 3.407108 3.626899 0.965107 0.000000 4.952325 4.358419 5.177042 3.868239 6.542042 3.077176 4.404538 3.435208 2.989204 2.151475 4.675813 3.234838 5.933326 5.316162 4.170708 5.012197 3.388810 3.959254 1.820736 2.251107 2.145165 0.982199 1.546302 0.000000 2.715260 2.928465 3.114640 1.783595 4.503802 3.773700 4.306511 3.656797 4.108714 4.091327 5.133302 3.486858 4.308592 4.140141 2.761070 3.191763 3.769979 4.724155 2.805096 1.852187 3.007421 4.423560 4.459426 3.724271 0.000000 1.739404 2.098875 2.193200 2.235004 3.833461 3.513251 4.116921 3.557949 4.212703 4.345323 4.910575 3.674321 3.582452 3.586470 3.140274 3.352142 3.316678 4.229424 2.935250 2.136816 2.875163 4.870215 5.075184 4.124169 0.990634 0.000000 3.230549 3.655664 3.490720 2.399093 4.457396 4.733950 4.531151 4.029500 5.030687 4.984808 5.437391 4.354958 4.468583 4.323378 3.361479 3.716911 4.682926 5.625023 3.484206 2.516854 3.823097 5.173164 5.094950 4.461748 0.965144 1.566083 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:1.24,-1.8965,.6555;.7239,-1.2748,1.2071;2.1304,-1.4882,.5811;-1.7194,-1.6697,-1.2306;4.2494,-1.1242,-.2879;-1.2962,.0083,1.7544;2.9569,1.7602,-.6285;1.9775,1.6925,-.5522;-2.9124,.0453,1.0831;-2.8362,.8858,.5848;3.2089,2.4775,-.0341;-2.862,-.6506,.3919;3.7285,-.6805,.3926;3.5032,.1997,.0122;-2.6418,-1.8497,-.9428;-2.6265,-2.7512,-.5988;-.3274,.0352,1.9528;-.239,.3583,2.8575;.2311,1.3732,-.4352;.134,.5836,-1.0074;.1369,1.0044,.4695;-2.3613,2.4028,-.3566;-2.7584,2.3698,-1.2356;-1.431,2.115,-.4845;-.0547,-1.1563,-1.6135;.4801,-1.52,-.8631;.3538,-1.4852,-2.4237; 0.9407269 0.5074312 0.4321781 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= 1.74D-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 -688.325289450206 -688.325289450 1 6.859583245793e+02 -2.807554813633e+03 8.431122141656e+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 7.8037 158.88 0.0178 0.000 44 46 0.52984 45 46 -0.43523 -688.038508700 2 Singlet-A 7.8471 158.00 0.0500 0.000 44 46 0.43362 45 46 0.52162 45 47 -0.15353 3 Singlet-A 7.9160 156.62 0.0449 0.000 39 46 -0.14089 42 46 -0.17598 43 46 0.64256 4 Singlet-A 7.9870 155.23 0.0277 0.000 38 46 -0.10502 39 46 0.11208 41 46 -0.15062 42 46 0.59336 43 46 0.20455 5 Singlet-A 8.0294 154.41 0.0365 0.000 39 46 -0.19189 40 46 -0.13831 41 46 0.56981 41 47 0.14588 42 46 0.21948 42 47 0.13618 6 Singlet-A 8.0529 153.96 0.1164 0.000 39 46 -0.18473 40 46 0.63162 7 Singlet-A 8.0818 153.41 0.0282 0.000 37 46 0.11763 39 46 0.57427 40 46 0.12816 40 47 0.13365 41 46 0.25601 8 Singlet-A 8.1598 151.95 0.1482 0.000 37 46 -0.40883 38 46 0.52817 39 46 0.11998 9 Singlet-A 8.1902 151.38 0.2036 0.000 37 46 0.52835 38 46 0.41395 10 Singlet-A 8.7423 141.82 0.0039 0.000 41 46 0.15333 41 47 -0.13556 44 46 -0.10120 44 47 0.55885 45 47 -0.30771 11 Singlet-A 8.8055 140.80 0.0118 0.000 44 47 0.29766 45 46 0.16417 45 47 0.54876 45 51 -0.11081 12 Singlet-A 8.8693 139.79 0.0473 0.000 40 48 -0.10209 41 47 -0.25191 42 46 0.19062 43 47 0.48329 43 48 0.12066 44 47 -0.12076 45 48 0.11186 13 Singlet-A 8.8905 139.46 0.0081 0.000 40 50 -0.11825 41 46 -0.14974 41 47 0.19521 42 47 0.50619 43 46 0.12994 43 48 0.14568 45 48 0.16235 14 Singlet-A 8.9075 139.19 0.0142 0.000 39 46 -0.11534 39 47 0.20425 40 46 -0.11169 40 47 0.28530 41 46 -0.10747 41 47 0.44598 41 51 0.11546 42 47 -0.13602 43 47 0.17174 44 47 0.17364 15 Singlet-A 8.9550 138.45 0.0206 0.000 40 46 0.14832 40 47 0.40467 40 48 -0.15144 41 47 -0.17716 42 48 -0.15749 42 50 -0.10896 43 47 -0.17269 43 48 -0.11268 44 48 0.15642 45 47 0.14986 45 48 0.21639 16 Singlet-A 9.0387 137.17 0.0428 0.000 39 47 0.52786 41 47 -0.13205 42 47 0.12529 42 48 0.10652 43 47 -0.29055 43 48 0.16775 45 48 -0.10007 17 Singlet-A 9.0513 136.98 0.0136 0.000 41 48 -0.10749 44 48 -0.39037 44 49 0.12110 45 48 0.48684 18 Singlet-A 9.0676 136.73 0.0093 0.000 40 47 -0.19374 40 48 0.13302 41 47 0.11474 42 47 -0.13863 44 48 0.49518 45 48 0.33479 19 Singlet-A 9.1420 135.62 0.0057 0.000 37 47 0.17995 37 48 0.13591 37 49 -0.20798 38 47 0.20241 39 48 0.21082 39 49 -0.17344 43 48 -0.21927 45 49 0.39752 20 Singlet-A 9.1511 135.49 0.0230 0.000 38 47 0.37062 39 47 -0.12671 42 47 -0.21320 42 48 -0.16457 43 48 0.42638 45 49 0.11742 PT3524.600S Sat Oct 1 20:53:55 2022 -19.12955 -19.12781 -19.12396 -19.12359 -19.12307 -19.12286 -19.12205 -19.11295 -19.11208 -1.02950 -1.01886 -1.01758 -1.01376 -1.01105 -1.00783 -0.99899 -0.99383 -0.99130 -0.54269 -0.54158 -0.53386 -0.53105 -0.53029 -0.52736 -0.52600 -0.52137 -0.51957 -0.43997 -0.42523 -0.42309 -0.40603 -0.39844 -0.39556 -0.39019 -0.38594 -0.37106 -0.32990 -0.32931 -0.32514 -0.32325 -0.32283 -0.32181 -0.31909 -0.31483 -0.31437 0.00416 0.03488 0.04654 0.05342 0.06915 0.07008 0.09659 0.10641 0.11057 0.11205 0.11914 0.13173 0.13401 0.14420 0.14552 0.15628 0.15900 0.16434 0.16504 0.17533 0.18061 0.18311 0.19452 0.19728 0.19967 0.21027 0.21330 0.22240 0.23416 0.24181 0.24696 0.25235 0.25961 0.26237 0.26996 0.27098 0.27265 0.27873 0.28336 0.28486 0.28869 0.29167 0.30076 0.31301 0.33129 0.34765 0.37402 0.38368 0.40402 0.41200 0.44168 0.46253 0.47723 0.49259 0.49648 0.51396 0.53368 0.54269 0.54922 0.55953 0.56929 0.58220 0.58608 0.58937 0.59590 0.60075 0.63458 0.63672 0.63996 0.65720 0.67239 0.68344 0.92298 0.94038 0.96072 0.97477 0.97676 0.98748 0.99698 1.00406 1.01100 1.01288 1.02302 1.04077 1.04520 1.04729 1.05478 1.06316 1.07535 1.07779 1.08500 1.09008 1.09687 1.10396 1.10998 1.11240 1.12995 1.14205 1.20410 1.22692 1.23863 1.25374 1.26964 1.27266 1.27862 1.28474 1.30125 1.30371 1.31228 1.32152 1.32877 1.35320 1.37235 1.38406 1.39144 1.40082 1.41779 1.42716 1.44769 1.45949 1.47722 1.47947 1.48968 1.50160 1.52701 1.57395 1.58841 1.60185 1.60806 1.61653 1.62630 1.64710 1.66360 1.68114 1.70295 1.70480 1.71102 1.74034 1.75259 1.76940 1.78881 1.79708 1.85100 1.85727 2.01920 2.02352 2.03413 2.04083 2.04987 2.05941 2.19303 2.24119 2.27363 2.29101 2.29725 2.32107 2.34686 2.35689 2.38644 2.42203 2.43597 2.53696 2.55715 2.56718 2.58177 2.58924 2.59570 2.60167 2.69785 2.69846 2.71412 2.72280 2.73216 2.75465 2.76467 2.77685 2.78650 2.82354 2.83166 2.84594 3.06356 3.06882 3.08078 3.08646 3.09319 3.10175 3.10490 3.11449 3.11805 3.12719 3.13968 3.14323 3.14982 3.16429 3.16952 3.17926 3.18508 3.21427 3.29187 3.29611 3.29803 3.31648 3.32423 3.33493 3.34776 3.36131 3.38492 3.68600 3.69231 3.70314 3.71188 3.72622 3.73174 3.74119 3.76100 3.76661 3.89668 3.90036 3.90610 3.92364 3.92742 3.93449 3.94089 3.94969 3.95711 4.99507 4.99943 5.00637 5.01345 5.02442 5.03750 5.04696 5.06933 5.22992 5.35161 5.37682 5.38784 5.40693 5.42027 5.44113 5.45943 5.47181 5.49650 5.64899 5.65486 5.66369 5.67460 5.67510 5.69764 5.70270 5.73562 5.74749 49.87306 49.87634 49.87955 49.89742 49.91494 49.92517 49.94222 49.94842 49.97727 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 -0.778098 0.379249 0.418290 0.405192 0.314971 0.417518 -0.751922 0.426017 -0.788527 0.387732 0.321169 0.408406 -0.740838 0.419748 -0.728285 0.315083 -0.785427 0.351500 -0.745187 0.373842 0.389086 -0.723166 0.315127 0.396086 -0.752610 0.408637 0.346408 -0.00000 3.2943 -0.5578 -2.5868 4.2255 -76.4549 -61.8890 -53.0602 5.3265 1.2038 8.6653 -12.6535 1.9124 10.7412 5.3265 1.2038 8.6653 68.3137 -21.0632 4.8620 7.4946 -3.7103 -37.7207 1.4157 4.5081 -14.0323 40.6528 -2064.3636 -874.8112 -333.1413 -39.0384 -10.0680 168.4743 40.2948 -0.4178 44.8676 -395.6886 -469.4432 -210.0082 18.4586 23.1550 -47.1512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3252895 RMSD=9.512e-10 PG=C01 [X(H18O9)] 0 -0.0399668404 -0.1211181603 -2.3599456836 0 -0.238188897 -0.8176901033 -1.7023788305 0 0.9312641653 -0.173554332 -2.4979406145 0 -2.1010509295 1.662014422 -0.1375288924 0 3.0378634038 0.5349944599 -3.1598787593 0 -1.353448266 -1.6766930774 0.3089587849 0 3.5085499465 0.0750602758 -0.0496593848 0 2.6395132658 0.0320066306 0.4113866031 0 -2.5819313292 -1.0232239495 1.3709758294 0 -2.0007412299 -0.7792988072 2.1214302721 0 3.9974388106 -0.6983628716 0.2573307393 0 -2.7904199636 -0.1664625227 0.9386152156 0 2.7222743151 -0.2358952718 -2.6726122523 0 3.0521983663 -0.1127066792 -1.7528048451 0 -3.0147224567 1.4464480643 0.1536947948 0 -3.5260925202 1.3665954531 -0.660802511 0 -0.5587257927 -1.8860330028 -0.2417239696 0 -0.4619652541 -2.8458246146 -0.2344873619 0 0.9896662668 0.0288934275 1.0774406267 0 0.5896495055 0.7991838331 0.6226929095 0 0.5734438663 -0.736352995 0.6253435165 0 -0.6620068664 -0.3026462721 3.3020177294 0 -0.8708776282 0.5554496871 3.6912163068 0 -0.0107723075 -0.1105929635 2.5922822911 0 -0.3761235667 1.8675297027 -0.5420024354 0 -0.2372992795 1.241720322 -1.2972807204 0 -0.0741761198 2.7324179401 -0.8458084641 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:-.04,-.1211,-2.3599;-.2382,-.8177,-1.7024;.9313,-.1736,-2.4979;-2.1011,1.662,-.1375;3.0379,.535,-3.1599;-1.3534,-1.6767,.309;3.5086,.0751,-.0497;2.6395,.032,.4114;-2.5819,-1.0232,1.371;-2.0007,-.7793,2.1214;3.9974,-.6984,.2573;-2.7904,-.1665,.9386;2.7223,-.2359,-2.6726;3.0522,-.1127,-1.7528;-3.0147,1.4464,.1537;-3.5261,1.3666,-.6608;-.5587,-1.886,-.2417;-.462,-2.8458,-.2345;.9897,.0289,1.0774;.5897,.7992,.6227;.5734,-.7364,.6253;-.662,-.3026,3.302;-.8709,.5554,3.6912;-.0108,-.1106,2.5923;-.3761,1.8675,-.542;-.2373,1.2417,-1.2973;-.0742,2.7324,-.8458; 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 CONF180 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 45 590.1728522866 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) -0.0245003528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978212 0.000000 0.982386 1.554172 0.000000 3.516641 3.473895 4.258614 0.000000 3.247063 3.832307 2.319044 6.067389 0.000000 3.356799 2.455029 3.918931 3.450395 6.017310 0.000000 4.238854 4.191245 3.563466 5.830417 3.179080 5.180374 0.000000 3.857894 3.670308 3.380023 5.042934 3.628445 4.344409 0.984704 0.000000 4.603819 3.870514 5.294619 3.117264 7.385038 1.750449 6.349677 5.412745 0.000000 4.935643 4.210651 5.504741 3.327607 7.416679 2.123525 5.982963 5.011430 0.980032 0.000000 4.846028 4.668538 4.155523 6.551250 3.757563 5.439833 0.965111 1.549559 6.680857 6.281686 0.000000 4.295061 3.729991 5.065659 2.230839 7.159510 2.177648 6.380599 5.459078 0.982061 1.548616 6.842667 0.000000 2.782249 3.169256 1.800587 5.770024 0.965037 5.251398 2.755867 3.096719 6.716032 6.751667 3.228697 6.590568 0.000000 3.151218 3.365441 2.248842 5.684605 1.549058 5.109466 1.773194 2.207935 6.506187 6.402050 2.297198 6.432948 0.984922 0.000000 4.198193 4.034906 5.022588 0.982892 6.960195 3.540897 6.668968 5.834161 2.787178 3.139122 7.333578 1.807731 6.612974 6.547765 0.000000 4.153727 4.082437 5.061143 1.546555 7.072656 3.862955 7.178283 6.398860 3.275790 3.830454 7.855606 2.334442 6.757029 6.830426 0.965029 0.000000 2.805512 1.837828 3.200495 3.870176 5.226132 0.989272 4.519459 3.786048 2.727380 2.981404 4.734792 3.054600 4.404218 4.297304 4.158570 4.422724 0.000000 3.481333 2.513585 3.768997 4.797564 5.677733 1.567464 4.932618 4.279981 3.223917 3.491233 4.973908 3.738563 4.784931 4.703676 5.009078 5.226385 0.964684 0.000000 3.591416 3.154636 3.581584 3.700779 4.733511 2.998295 2.759939 1.779223 3.734893 3.268888 3.201277 3.787676 4.139437 3.504908 4.347171 5.020260 2.793682 3.477412 0.000000 3.184259 2.950518 3.286529 2.926138 4.513468 3.162914 3.081622 2.198898 3.733634 3.383481 3.740209 3.529469 4.059374 3.541000 3.691938 4.348408 3.045714 3.889311 0.979876 0.000000 3.109138 2.466507 3.193694 3.672474 4.692291 2.167314 3.119113 2.214678 3.254943 2.977675 3.443925 3.426149 3.967927 3.491239 4.226347 4.783593 1.831769 2.502249 0.981445 1.535625 0.000000 5.698922 5.048651 6.016203 4.214406 7.493116 3.365189 5.363762 4.400884 2.816783 1.847483 5.580067 3.183451 6.866878 6.275558 4.301923 5.166556 3.882768 4.360578 2.790463 3.155860 2.979769 0.000000 6.145300 5.601489 6.487282 4.170983 7.887723 4.081054 5.779646 4.832610 3.286857 2.349973 6.088031 3.432581 7.350869 6.743465 4.231313 5.162189 4.639644 5.210281 3.251263 3.407108 3.626899 0.965107 0.000000 4.952325 4.358419 5.177042 3.868239 6.542042 3.077176 4.404538 3.435208 2.989204 2.151475 4.675813 3.234838 5.933326 5.316162 4.170708 5.012197 3.388810 3.959254 1.820736 2.251107 2.145165 0.982199 1.546302 0.000000 2.715260 2.928465 3.114640 1.783595 4.503802 3.773700 4.306511 3.656797 4.108714 4.091327 5.133302 3.486858 4.308592 4.140141 2.761070 3.191763 3.769979 4.724155 2.805096 1.852187 3.007421 4.423560 4.459426 3.724271 0.000000 1.739404 2.098875 2.193200 2.235004 3.833461 3.513251 4.116921 3.557949 4.212703 4.345323 4.910575 3.674321 3.582452 3.586470 3.140274 3.352142 3.316678 4.229424 2.935250 2.136816 2.875163 4.870215 5.075184 4.124169 0.990634 0.000000 3.230549 3.655664 3.490720 2.399093 4.457396 4.733950 4.531151 4.029500 5.030687 4.984808 5.437391 4.354958 4.468583 4.323378 3.361479 3.716911 4.682926 5.625023 3.484206 2.516854 3.823097 5.173164 5.094950 4.461748 0.965144 1.566083 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:1.24,-1.8965,.6555;.7239,-1.2748,1.2071;2.1304,-1.4882,.5811;-1.7194,-1.6697,-1.2306;4.2494,-1.1242,-.2879;-1.2962,.0083,1.7544;2.9569,1.7602,-.6285;1.9775,1.6925,-.5522;-2.9124,.0453,1.0831;-2.8362,.8858,.5848;3.2089,2.4775,-.0341;-2.862,-.6506,.3919;3.7285,-.6805,.3926;3.5032,.1997,.0122;-2.6418,-1.8497,-.9428;-2.6265,-2.7512,-.5988;-.3274,.0352,1.9528;-.239,.3583,2.8575;.2311,1.3732,-.4352;.134,.5836,-1.0074;.1369,1.0044,.4695;-2.3613,2.4028,-.3566;-2.7584,2.3698,-1.2356;-1.431,2.115,-.4845;-.0547,-1.1563,-1.6135;.4801,-1.52,-.8631;.3538,-1.4852,-2.4237; 0.9407269 0.5074312 0.4321781 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.11D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.332372297849 -688.349630751067 -0.017258453218 -688.349707458592 -0.000076707525 -688.349722192574 -0.000014733982 -688.349730140799 -0.000007948225 -688.349730198341 -0.000000057542 -688.349730209030 -0.000000010689 -688.349730209397 -0.000000000367 -688.349730209 8 6.858978634299e+02 -2.807742254349e+03 8.433356752716e+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. PT1079.700S Sat Oct 1 20:56:10 2022 -19.12917 -19.12748 -19.12376 -19.12341 -19.12287 -19.12270 -19.12181 -19.11279 -19.11188 -1.02852 -1.01787 -1.01655 -1.01276 -1.01000 -1.00673 -0.99790 -0.99274 -0.99021 -0.54157 -0.54054 -0.53270 -0.52989 -0.52918 -0.52622 -0.52497 -0.52032 -0.51843 -0.44002 -0.42539 -0.42319 -0.40621 -0.39857 -0.39570 -0.39036 -0.38625 -0.37134 -0.33015 -0.32946 -0.32532 -0.32351 -0.32304 -0.32203 -0.31923 -0.31508 -0.31459 0.00308 0.03372 0.04483 0.05149 0.06729 0.06877 0.09515 0.10538 0.10938 0.11092 0.11817 0.13063 0.13305 0.14276 0.14372 0.15438 0.15764 0.16230 0.16307 0.17357 0.17895 0.18061 0.19122 0.19513 0.19690 0.20714 0.20986 0.21780 0.23116 0.23852 0.24235 0.24934 0.25512 0.25723 0.26514 0.26763 0.26878 0.27552 0.27967 0.28146 0.28369 0.28967 0.29700 0.30025 0.32174 0.33749 0.35914 0.37300 0.38849 0.39426 0.42070 0.44735 0.45542 0.47499 0.47760 0.49067 0.50232 0.50666 0.51655 0.52049 0.53334 0.54004 0.54319 0.55475 0.55908 0.56300 0.56620 0.57923 0.58700 0.59140 0.59449 0.62456 0.62542 0.62986 0.64167 0.65532 0.66257 0.68092 0.68675 0.69244 0.70562 0.71253 0.73115 0.75461 0.76074 0.76425 0.77595 0.78501 0.79404 0.80756 0.80885 0.82535 0.82827 0.84327 0.85281 0.85963 0.86270 0.86838 0.87970 0.88630 0.89845 0.90156 0.91074 0.91700 0.92460 0.93214 0.93549 0.94226 0.94827 0.95464 0.96457 0.97442 0.98311 0.99394 0.99605 1.00499 1.01105 1.02425 1.03175 1.03335 1.03839 1.05544 1.05692 1.06474 1.07203 1.08045 1.08306 1.08893 1.09226 1.10145 1.10821 1.12045 1.13373 1.13517 1.13979 1.16169 1.16720 1.17121 1.18499 1.19138 1.20675 1.22804 1.23436 1.23675 1.25544 1.26957 1.28624 1.28950 1.29607 1.30796 1.32959 1.33323 1.34047 1.35065 1.36422 1.37231 1.37593 1.38695 1.39490 1.40698 1.43165 1.44390 1.46478 1.48471 1.49411 1.50444 1.52047 1.52660 1.53973 1.54943 1.55701 1.57004 1.58824 1.59205 1.60018 1.61351 1.62524 1.63798 1.64506 1.65108 1.68164 1.68835 1.71601 1.77352 1.78732 1.81920 1.84023 1.85121 1.86057 1.88477 1.92222 1.92587 2.01075 2.04402 2.06603 2.08184 2.16996 2.19683 2.21196 2.22412 2.22759 2.25415 2.27616 2.28257 2.30642 2.35465 2.39162 2.69138 2.69562 2.70376 2.72039 2.75186 2.75627 2.76398 2.77425 2.78740 2.80806 2.82346 2.83684 2.85965 2.87441 2.90937 2.94038 2.98110 2.99411 3.08385 3.10955 3.12055 3.14067 3.15058 3.16373 3.17400 3.19028 3.20656 3.21799 3.24578 3.26822 3.27811 3.28479 3.29048 3.31100 3.31530 3.32360 3.32791 3.35843 3.36483 3.36879 3.39310 3.40764 3.42007 3.42769 3.44626 3.45740 3.46077 3.46628 3.48681 3.49597 3.49914 3.51004 3.51485 3.52576 3.53526 3.54348 3.56061 3.56759 3.58527 3.60258 3.61784 3.62114 3.75282 3.77357 3.81252 3.83323 3.83999 3.84752 3.88111 3.92819 3.95005 3.99156 4.01533 4.02546 4.03644 4.04874 4.05353 4.09464 4.12998 4.13784 4.14809 4.15058 4.16559 4.18600 4.19780 4.21524 4.21797 4.22789 4.24238 4.27917 4.29844 4.32281 4.33766 4.33860 4.36968 4.37452 4.39689 4.40109 4.43541 4.63179 4.64150 4.64291 4.65251 4.65756 4.65975 4.72335 4.75151 4.77978 4.84096 4.84937 4.85811 4.87397 4.88196 4.89040 4.91280 4.91644 4.94234 5.01757 5.02958 5.03749 5.04246 5.04483 5.04938 5.06720 5.13618 5.14189 5.15041 5.15701 5.18334 5.19072 5.19927 5.22499 5.24616 5.25381 5.27231 5.28462 5.29071 5.29747 5.30316 5.30930 5.32423 5.33353 5.33829 5.34877 5.36512 5.37056 5.37363 5.38855 5.39332 5.40170 5.41059 5.41932 5.42063 5.43020 5.43866 5.44757 5.46090 5.47069 5.49861 5.54292 5.55301 5.56907 5.58243 5.58567 5.58928 5.59028 5.59599 5.60209 5.60669 5.62362 5.62922 5.63785 5.66759 5.68263 5.69463 5.72100 5.72634 5.73544 5.74421 5.75434 5.78940 5.80914 5.84820 5.87115 5.87604 5.91951 5.93872 5.95357 6.00040 6.92612 6.93735 6.94611 6.95332 6.96871 6.97800 6.98805 6.99264 7.00144 7.00524 7.01864 7.04310 7.05486 7.07667 7.09441 7.10207 7.10539 7.17129 14.35970 14.36897 14.37372 14.37802 14.38104 14.38504 14.38708 14.39330 14.39463 14.39528 14.40393 14.40797 14.40895 14.41748 14.42326 14.43136 14.44050 14.44440 14.44674 14.46194 14.46676 14.47186 14.47503 14.49397 14.50297 14.53169 14.54533 14.66671 14.66782 14.67158 14.67735 14.68157 14.68940 14.70324 14.70726 14.76599 15.04977 15.06235 15.06421 15.06804 15.06879 15.07057 15.07860 15.08132 15.08476 50.00505 50.00965 50.01252 50.01588 50.03826 50.04949 50.05941 50.07583 50.09217 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 -0.874685 0.413678 0.465995 0.468274 0.293912 0.472537 -0.813283 0.503506 -0.869335 0.428115 0.299769 0.454727 -0.783306 0.485729 -0.776003 0.291928 -0.769654 0.300411 -0.784623 0.381711 0.410788 -0.763833 0.287053 0.462139 -0.767897 0.481141 0.301206 -0.00000 3.1464 -0.5237 -2.4669 4.0323 -75.0980 -61.2858 -52.5571 5.0423 1.0423 8.4662 -12.1177 1.6945 10.4232 5.0423 1.0423 8.4662 65.4525 -20.4837 4.8445 7.1042 -3.5902 -36.2364 1.3127 4.4989 -12.9963 39.1346 -2041.3483 -867.6121 -331.4027 -38.7338 -10.7197 161.4582 39.4550 -1.3056 44.4003 -390.3452 -461.8387 -209.9616 17.7081 21.5477 -45.7949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3497302 RMSD=7.893e-09 Dipole=1.0872883,0.9749991,-0.619602 Quadrupole=-3.789084,10.6498478,-6.8607638,-3.2797694,4.7625058,-2.1942293 PG=C01 [X(H18O9)] 0 -0.0399668404 -0.1211181603 -2.3599456836 0 -0.238188897 -0.8176901033 -1.7023788305 0 0.9312641653 -0.173554332 -2.4979406145 0 -2.1010509295 1.662014422 -0.1375288924 0 3.0378634038 0.5349944599 -3.1598787593 0 -1.353448266 -1.6766930774 0.3089587849 0 3.5085499465 0.0750602758 -0.0496593848 0 2.6395132658 0.0320066306 0.4113866031 0 -2.5819313292 -1.0232239495 1.3709758294 0 -2.0007412299 -0.7792988072 2.1214302721 0 3.9974388106 -0.6983628716 0.2573307393 0 -2.7904199636 -0.1664625227 0.9386152156 0 2.7222743151 -0.2358952718 -2.6726122523 0 3.0521983663 -0.1127066792 -1.7528048451 0 -3.0147224567 1.4464480643 0.1536947948 0 -3.5260925202 1.3665954531 -0.660802511 0 -0.5587257927 -1.8860330028 -0.2417239696 0 -0.4619652541 -2.8458246146 -0.2344873619 0 0.9896662668 0.0288934275 1.0774406267 0 0.5896495055 0.7991838331 0.6226929095 0 0.5734438663 -0.736352995 0.6253435165 0 -0.6620068664 -0.3026462721 3.3020177294 0 -0.8708776282 0.5554496871 3.6912163068 0 -0.0107723075 -0.1105929635 2.5922822911 0 -0.3761235667 1.8675297027 -0.5420024354 0 -0.2372992795 1.241720322 -1.2972807204 0 -0.0741761198 2.7324179401 -0.8458084641