Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF49 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2346,-1.1071,-.2127;2.4306,-.1545,-.0709;3.0654,-1.518,-.4693;-2.6967,.4364,-.1508;-2.4404,-1.5789,.3013;-.69,-1.7259,-1.1122;2.4804,1.5508,.2408;2.0316,2.0143,-.505;-1.115,1.1709,-.7112;-.7588,.3495,-1.1213;3.3179,2.0034,.3794;-.7295,1.1712,.1962;-1.7761,-2.3048,.2937;-2.2757,-3.1263,.2657;-3.4061,-.1164,.2367;-3.4368,.1589,1.159;-.125,-1.2011,-1.7072;.7462,-1.198,-1.2671;1.0026,2.6733,-1.7271;1.2611,2.2049,-2.5273;.1777,2.2283,-1.4419;.4131,-1.6248,1.9107;-.3686,-1.9291,1.4141;1.1188,-1.5839,1.2426;.0755,1.1259,1.76;.95,1.3792,1.4226;.1485,.1558,1.8861; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211453/Gau-40149.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211453/" 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 CONF49 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 7 8 9 9 9 10 12 13 13 15 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 26 19 10 12 21 17 25 14 23 16 18 20 21 23 24 27 26 27 0.9828 0.9618 1.8263 1.8947 1.7343 1.8318 0.9793 0.984 1.7537 1.8685 0.974 0.9862 0.962 1.9413 1.7282 0.9847 0.9859 1.8229 1.7747 1.7594 0.9619 1.8378 0.963 0.9761 0.9626 0.9797 0.9748 0.9728 1.8004 0.9709 0.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 2 8 8 11 4 4 10 10 12 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 1 12 12 26 7 1 1 1 1 1 1 6 7 7 7 7 7 7 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 26 3 18 24 18 24 24 17 8 11 26 11 26 26 10 12 12 21 21 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 26 27 27 25 106.2757 107.1018 104.5134 121.9189 127.3094 87.1916 164.5299 108.2545 120.8994 89.9932 106.5007 98.2316 129.803 96.0393 93.2174 104.0123 93.4678 95.2501 99.7642 106.2386 111.1882 122.9994 87.1455 126.1688 94.9555 103.9302 102.7492 93.5479 104.1276 99.6201 104.0309 97.0304 104.3052 104.182 100.5952 93.1888 164.8858 95.5361 100.0069 103.6316 160.8537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 7 4 9 9 1 9 13 22 1 9 13 7 4 9 9 1 9 13 22 2 4 5 8 9 10 12 18 21 23 27 2 4 5 8 9 10 12 18 21 23 27 7 15 15 19 21 17 25 17 19 22 25 7 15 15 19 21 17 25 17 19 22 25 4 6 7 5 10 2 1 12 1 9 2 4 6 7 5 10 2 1 12 1 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.2078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.4555 170.9536 170.2246 189.5072 178.2677 175.764 172.4682 168.3182 171.9589 172.5186 177.7843 171.4208 177.5344 178.2123 168.8561 174.4893 178.4992 184.829 183.737 183.3894 177.797 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 18 18 18 24 24 24 2 2 3 3 24 24 2 3 18 2 2 11 11 26 26 10 10 12 12 4 4 12 12 21 21 10 10 12 12 4 4 10 10 21 21 6 6 14 14 23 23 17 17 17 13 13 2 8 11 5 5 6 6 14 14 23 27 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 7 13 13 13 13 13 13 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 24 24 24 19 19 19 19 19 19 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 13 13 13 17 17 26 26 26 22 22 22 22 22 22 24 24 25 25 25 25 26 26 8 11 26 8 11 26 8 11 26 6 10 6 10 6 10 22 22 22 20 21 20 21 20 21 5 16 5 16 6 18 6 18 6 18 8 20 8 20 26 27 26 27 26 27 4 16 4 16 4 16 5 14 23 10 18 25 25 25 24 27 24 27 24 27 1 1 12 26 12 26 7 7 108.4411 -16.3351 -153.9349 -24.5154 -149.2916 73.1086 -113.8441 121.3797 -16.2201 -121.9167 -27.2756 114.1709 -151.188 -18.3563 76.2848 51.9734 176.1155 -54.9702 -42.5625 63.2182 91.047 -163.1723 -133.3148 -27.5341 28.4707 130.8384 -75.5894 26.7783 -24.547 -129.1803 69.5947 -35.0387 166.1031 61.4698 -76.1851 28.1342 27.8936 132.2129 171.3918 66.8049 74.0749 -30.512 -20.2307 -124.8175 -25.9054 -130.6192 -154.4293 100.8569 62.6212 -42.0926 51.2216 167.9704 -59.7939 -23.0579 77.7934 -47.9152 60.5352 -179.8545 -115.7994 -21.2914 -17.3753 77.1327 111.426 -154.0661 72.2563 -29.516 -30.9908 -127.9361 73.5463 -23.399 -32.9906 68.7304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 613.1869095727 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= 1.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00210 0.00256 0.00320 0.00368 0.00625 0.00670 0.00721 0.00831 0.00948 0.01135 0.01301 0.01619 0.01887 0.02093 0.02165 0.02606 0.02660 0.03244 0.03280 0.03540 0.03575 0.03782 0.03927 0.04243 0.04347 0.04527 0.04652 0.04863 0.04955 0.05177 0.05344 0.05406 0.05496 0.05676 0.05859 0.06043 0.06180 0.06305 0.06484 0.06688 0.06745 0.06749 0.06894 0.07192 0.07409 0.07472 0.07922 0.08352 0.08463 0.08853 0.09325 0.10605 0.10995 0.11053 0.11780 0.13788 0.39705 0.42418 0.43416 0.46266 0.47429 0.47611 0.48405 0.48941 0.49163 0.50227 0.50916 0.51376 0.53708 0.54868 0.54982 0.55066 0.55084 0.62686 -1.48156671e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.85762 1.82298 3.45925 3.50739 3.36370 3.43478 1.85818 1.86153 3.36793 3.51409 1.84687 1.86305 1.82330 3.54204 3.34897 1.86230 1.86273 3.43137 3.40559 3.39808 1.82297 3.47089 1.82416 1.84929 1.82411 1.85843 1.84769 1.84662 3.46411 1.84591 1.85510 1.85969 1.91048 1.89736 2.12787 2.20447 1.42494 2.89031 1.93649 2.14639 1.51220 1.86050 1.75247 2.20890 1.66674 1.67707 1.81312 1.67842 1.66088 1.76840 1.86154 1.97846 2.18395 1.41835 2.19411 1.67573 1.83362 1.91362 1.63893 1.82878 1.73245 1.93579 1.68689 1.83441 1.82857 1.80275 1.58555 2.91607 1.64988 1.71910 1.82024 2.87863 2.93859 2.94472 2.93928 2.93856 3.34515 3.11149 3.03415 2.99850 2.97786 3.03640 2.99733 3.09968 3.09381 3.06674 3.08726 2.88743 3.04258 3.12208 3.19398 3.26111 3.17573 3.07064 1.92500 -0.34688 -2.63709 -0.43391 -2.70579 1.28719 -1.90827 2.10303 -0.18718 -2.13380 -0.47613 1.94601 -2.67951 -0.27574 1.38193 0.62725 2.86948 -1.25433 -0.87161 1.00383 1.56827 -2.83949 -2.39947 -0.52404 0.52613 2.44997 -1.29124 0.63260 -0.45340 -2.29167 1.23897 -0.59930 2.93155 1.09328 -1.28520 0.66649 0.53165 2.48333 2.96762 1.13799 1.27020 -0.55942 -0.42169 -2.25131 -0.52176 -2.38684 -2.81876 1.59935 0.91262 -0.95246 0.69706 2.78954 -1.26171 -0.19261 1.56411 -1.10907 0.82296 2.91486 -1.95902 -0.33381 -0.24809 1.37713 1.96236 -2.69561 1.49990 -0.31496 -0.50917 -2.17546 1.31772 -0.34857 -0.33450 1.41032 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00021 0.00038 -0.00014 -0.00055 0.00004 0.00002 -0.00021 -0.00017 0.00000 0.00002 -0.00000 0.00024 -0.00007 -0.00003 -0.00001 -0.00078 0.00029 -0.00001 -0.00000 -0.00026 0.00000 -0.00000 -0.00000 0.00005 0.00001 -0.00003 -0.00062 -0.00000 0.00004 0.00005 0.00030 0.00015 -0.00010 0.00008 -0.00050 -0.00028 0.00012 0.00019 0.00029 -0.00008 -0.00019 -0.00035 0.00002 0.00034 0.00001 0.00011 0.00023 -0.00002 -0.00005 0.00006 0.00014 -0.00030 0.00013 -0.00013 -0.00007 -0.00037 0.00002 0.00007 -0.00002 -0.00053 -0.00041 -0.00002 0.00003 0.00002 0.00045 -0.00039 0.00005 -0.00021 -0.00001 -0.00041 -0.00033 -0.00000 0.00029 0.00042 0.00013 0.00004 0.00001 0.00000 0.00020 0.00023 0.00004 -0.00007 -0.00026 -0.00003 0.00028 -0.00063 -0.00008 -0.00010 -0.00053 -0.00002 -0.00017 -0.00008 0.00024 -0.00003 0.00010 0.00007 -0.00020 -0.00007 0.00058 0.00031 0.00044 0.00008 0.00012 -0.00005 -0.00001 0.00013 0.00017 -0.00064 -0.00030 -0.00080 0.00034 0.00009 0.00046 0.00022 -0.00002 -0.00027 0.00031 -0.00016 0.00028 -0.00019 -0.00028 -0.00035 0.00006 -0.00000 0.00034 0.00027 -0.00000 -0.00068 0.00005 -0.00063 0.00023 0.00025 0.00011 0.00014 -0.00004 -0.00001 -0.00019 -0.00006 -0.00031 -0.00017 -0.00047 -0.00033 0.00013 0.00013 0.00011 -0.00007 -0.00008 -0.00026 -0.00008 -0.00059 0.00011 0.00064 0.00000 0.00054 0.00004 0.00057 0.00058 0.00043 -0.00008 -0.00009 0.00005 0.00004 0.00018 -0.00002 0.00002 -0.00000 -0.00029 -0.00016 -0.00033 -0.00025 0.00002 -0.00001 0.00006 -0.00003 -0.00001 -0.00000 -0.00001 0.00016 -0.00006 -0.00003 0.00000 -0.00033 0.00027 0.00004 -0.00000 -0.00031 -0.00000 0.00001 -0.00000 0.00003 0.00001 0.00000 0.00007 -0.00002 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0.00009 -0.00000 0.00017 0.00023 0.00027 0.00004 0.00019 -0.00013 0.00001 -0.00004 0.00010 0.00026 0.00019 -0.00012 -0.00007 -0.00008 -0.00003 -0.00007 -0.00029 0.00001 -0.00001 -0.00051 0.00022 -0.00047 -0.00080 0.00005 0.00001 -0.00015 -0.00020 -0.00000 0.00001 -0.00001 0.00041 -0.00013 -0.00006 -0.00001 -0.00111 0.00056 0.00003 -0.00000 -0.00057 0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00003 -0.00055 -0.00002 0.00003 0.00004 0.00028 0.00005 -0.00014 0.00016 -0.00042 -0.00032 0.00017 0.00015 0.00030 -0.00003 -0.00015 -0.00045 0.00007 0.00032 0.00001 0.00008 0.00014 -0.00018 -0.00009 0.00014 0.00018 -0.00021 0.00011 0.00000 -0.00009 -0.00033 0.00009 0.00005 -0.00013 -0.00057 -0.00021 -0.00003 0.00004 0.00006 0.00058 -0.00048 0.00003 -0.00041 -0.00004 -0.00049 -0.00010 -0.00003 0.00006 0.00020 0.00015 0.00017 0.00006 -0.00001 0.00005 0.00025 0.00001 0.00002 -0.00024 0.00049 0.00025 -0.00052 -0.00009 -0.00000 -0.00044 -0.00010 -0.00000 0.00011 0.00017 -0.00015 0.00010 0.00011 -0.00021 0.00004 0.00051 0.00019 0.00044 0.00012 0.00020 0.00002 0.00010 0.00007 0.00015 -0.00084 -0.00055 -0.00100 0.00027 0.00005 0.00048 0.00027 -0.00008 -0.00030 -0.00002 -0.00041 -0.00005 -0.00044 -0.00023 -0.00029 0.00010 0.00004 0.00029 0.00023 0.00009 -0.00059 0.00012 -0.00056 0.00011 0.00019 -0.00003 0.00004 -0.00015 -0.00008 -0.00017 -0.00003 -0.00039 -0.00025 -0.00036 -0.00023 0.00035 0.00018 0.00022 0.00002 -0.00008 -0.00008 0.00014 -0.00033 0.00015 0.00083 -0.00013 0.00055 -0.00001 0.00067 0.00084 0.00062 -0.00020 -0.00016 -0.00003 0.00001 0.00011 -0.00031 1.85763 1.82296 3.45874 3.50761 3.36322 3.43398 1.85824 1.86154 3.36777 3.51389 1.84686 1.86307 1.82330 3.54245 3.34884 1.86224 1.86272 3.43026 3.40615 3.39811 1.82296 3.47032 1.82416 1.84930 1.82410 1.85850 1.84771 1.84660 3.46356 1.84589 1.85512 1.85973 1.91076 1.89741 2.12773 2.20464 1.42452 2.88999 1.93666 2.14655 1.51250 1.86048 1.75232 2.20845 1.66681 1.67739 1.81313 1.67850 1.66102 1.76822 1.86145 1.97860 2.18413 1.41814 2.19422 1.67573 1.83353 1.91329 1.63901 1.82884 1.73232 1.93521 1.68668 1.83437 1.82861 1.80281 1.58613 2.91559 1.64991 1.71869 1.82020 2.87814 2.93849 2.94469 2.93934 2.93876 3.34531 3.11166 3.03421 2.99850 2.97791 3.03665 2.99734 3.09970 3.09356 3.06724 3.08751 2.88692 3.04249 3.12208 3.19355 3.26101 3.17572 3.07075 1.92517 -0.34703 -2.63699 -0.43380 -2.70599 1.28723 -1.90777 2.10322 -0.18674 -2.13368 -0.47594 1.94603 -2.67941 -0.27566 1.38208 0.62641 2.86894 -1.25533 -0.87134 1.00387 1.56875 -2.83922 -2.39955 -0.52434 0.52611 2.44957 -1.29129 0.63216 -0.45363 -2.29195 1.23907 -0.59926 2.93184 1.09351 -1.28511 0.66590 0.53177 2.48278 2.96773 1.13818 1.27017 -0.55938 -0.42184 -2.25139 -0.52193 -2.38687 -2.81915 1.59910 0.91225 -0.95269 0.69741 2.78972 -1.26149 -0.19259 1.56402 -1.10915 0.82310 2.91453 -1.95887 -0.33298 -0.24821 1.37768 1.96235 -2.69495 1.50074 -0.31434 -0.50938 -2.17562 1.31769 -0.34856 -0.33439 1.41001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001023 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.355383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 7 8 9 9 9 10 12 13 13 15 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 26 19 10 12 21 17 25 14 23 16 18 20 21 23 24 27 26 27 0.983 0.9647 1.8306 1.856 1.78 1.8176 0.9833 0.9851 1.7822 1.8596 0.9773 0.9859 0.9649 1.8744 1.7722 0.9855 0.9857 1.8158 1.8022 1.7982 0.9647 1.8367 0.9653 0.9786 0.9653 0.9834 0.9778 0.9772 1.8331 0.9768 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 2 8 8 11 4 4 10 10 12 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 1 12 12 26 7 1 1 1 1 1 1 6 7 7 7 7 7 7 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 26 3 18 24 18 24 24 17 8 11 26 11 26 26 10 12 12 21 21 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 26 27 27 25 106.5522 109.4627 108.711 121.9178 126.307 81.6429 165.6027 110.9525 122.9792 86.6427 106.5989 100.4093 126.5608 95.4969 96.089 103.8839 96.1662 95.1613 101.3219 106.6583 113.3572 125.1309 81.2652 125.7131 96.0122 105.0585 109.6422 93.9037 104.7816 99.2619 110.9124 96.6516 105.1037 104.7695 103.29 90.8453 167.0784 94.5314 98.4974 104.2923 164.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 13 7 4 9 9 1 9 13 22 1 9 13 7 4 9 9 1 9 13 2 4 5 8 9 10 12 18 21 23 27 2 4 5 8 9 10 12 18 21 23 7 15 15 19 21 17 25 17 19 22 25 7 15 15 19 21 17 25 17 19 22 4 6 7 5 10 2 1 12 1 9 2 4 6 7 5 10 2 1 12 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.7199 168.4083 168.367 191.6631 178.2754 173.844 171.8017 170.6188 173.973 171.7346 177.5983 177.262 175.7115 176.8869 165.4378 174.3272 178.8822 183.0017 186.8478 181.9557 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 18 18 18 24 24 24 2 2 3 3 24 24 2 3 18 2 2 11 11 26 26 10 10 12 12 4 4 12 12 21 21 10 10 12 12 4 4 10 10 21 21 6 6 14 14 23 23 17 17 17 13 13 2 8 11 5 5 6 6 14 14 23 27 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 7 13 13 13 13 13 13 22 22 22 22 22 22 25 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 24 24 24 19 19 19 19 19 19 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 13 13 13 17 17 26 26 26 22 22 22 22 22 22 24 24 25 25 25 25 26 8 11 26 8 11 26 8 11 26 6 10 6 10 6 10 22 22 22 20 21 20 21 20 21 5 16 5 16 6 18 6 18 6 18 8 20 8 20 26 27 26 27 26 27 4 16 4 16 4 16 5 14 23 10 18 25 25 25 24 27 24 27 24 27 1 1 12 26 12 26 7 110.2944 -19.8745 -151.0941 -24.8611 -155.0301 73.7504 -109.3361 120.495 -10.7246 -122.2577 -27.2805 111.498 -153.5247 -15.7986 79.1787 35.939 164.4094 -71.8676 -49.9393 57.515 89.8551 -162.6907 -137.4795 -30.0253 30.1451 140.373 -73.9826 36.2453 -25.9777 -131.3028 70.9877 -34.3375 167.9656 62.6404 -73.6364 38.1869 30.4614 142.2846 170.032 65.2023 72.7773 -32.0525 -24.1609 -128.9907 -29.8947 -136.7559 -161.5031 91.6357 52.2891 -54.5721 39.9384 159.829 -72.2908 -11.0358 89.6167 -63.5451 47.1519 167.0092 -112.2438 -19.1259 -14.2143 78.9036 112.4347 -154.4474 85.9381 -18.0459 -29.1735 -124.6449 75.4997 -19.9717 -19.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270705953 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:2.2346,-1.1071,-.2127;2.4307,-.1545,-.0709;3.0654,-1.518,-.4693;-2.6967,.4363,-.1508;-2.4404,-1.5789,.3013;-.69,-1.7259,-1.1122;2.4804,1.5508,.2408;2.0316,2.0143,-.505;-1.115,1.1709,-.7112;-.7588,.3495,-1.1213;3.3179,2.0034,.3794;-.7295,1.1712,.1962;-1.7761,-2.3048,.2937;-2.2757,-3.1263,.2657;-3.4061,-.1164,.2367;-3.4368,.1589,1.159;-.125,-1.2011,-1.7072;.7462,-1.198,-1.2671;1.0026,2.6733,-1.7271;1.2611,2.2049,-2.5273;.1777,2.2283,-1.4419;.4131,-1.6249,1.9107;-.3686,-1.9291,1.4141;1.1188,-1.5839,1.2426;.0755,1.1259,1.76;.95,1.3792,1.4226;.1485,.1558,1.8862; 0.000000 0.982814 0.000000 0.961776 1.555881 0.000000 5.167530 5.161866 6.092852 0.000000 4.726726 5.088619 5.559800 2.081171 0.000000 3.121770 3.645833 3.815765 3.102615 2.254615 0.000000 2.707452 1.734259 3.203725 5.310137 5.832024 4.755933 0.000000 3.141648 2.247573 3.680688 4.997233 5.793107 4.665351 0.986153 0.000000 4.081340 3.839028 4.976400 1.831764 3.216070 2.955126 3.738651 3.264212 0.000000 3.450774 3.395600 4.305551 2.169000 2.927456 2.076573 3.713629 3.307289 0.984709 0.000000 3.346493 2.376224 3.630998 6.237882 6.782006 5.674112 0.961955 1.561003 4.640317 4.648312 0.000000 3.760802 3.437357 4.698542 2.128413 3.240512 3.179098 3.232603 2.970949 0.985932 1.553016 4.136087 0.000000 4.216252 4.738525 4.964063 2.925603 0.984020 1.868514 5.743398 5.813101 3.678000 3.175318 6.672065 3.631476 0.000000 4.964771 5.576252 5.626265 3.611510 1.556534 2.524710 6.670559 6.750797 4.557126 4.038049 7.590408 4.567689 0.961852 0.000000 5.744611 5.844951 6.659088 0.979285 1.753730 3.433208 6.118047 5.887191 2.793727 3.011503 7.051607 2.970458 2.729322 3.215236 0.000000 5.970687 6.003169 6.909610 1.529875 2.179092 4.031845 6.147700 6.009629 3.148487 3.522469 7.045236 3.046514 3.094612 3.596998 0.963038 0.000000 2.794645 3.209984 3.436806 3.423042 3.088353 0.974044 4.260933 4.054040 2.756517 1.774670 5.145462 3.101011 2.819266 3.496367 3.964971 4.586200 0.000000 1.826288 2.314499 2.473401 3.971220 3.572033 1.538038 3.582826 3.542857 3.063407 2.163582 4.424120 3.151501 3.166009 3.898753 4.546738 5.022453 0.976058 0.000000 4.254688 3.574717 4.837794 4.601364 5.835126 4.753491 2.704877 1.728160 2.788005 2.978143 3.201029 2.992531 6.048641 6.953636 5.574475 5.861701 4.035155 3.906867 0.000000 4.156281 3.601217 4.620755 4.943584 6.001548 4.610917 3.094684 2.172513 3.164305 3.082099 3.566548 3.528249 6.125387 6.980786 5.900037 6.312308 3.767555 3.665047 0.962618 0.000000 4.106924 3.554349 4.829090 3.624869 4.938359 4.061695 2.931405 2.088242 1.822876 2.123601 3.637122 2.150312 5.232486 6.132418 4.599844 4.910360 3.452938 3.477505 0.979681 1.533767 0.000000 2.845155 3.187388 3.565256 4.262505 3.276328 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0.5032015 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= 1.58D-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 -1.27817284e+00 1.58870724e+00 -1.03638330e+00 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 -0.003108254 -0.001493819 0.000780338 0.000693494 0.002050290 0.000504447 0.002415036 -0.001512695 -0.000800036 0.002589440 0.001723923 -0.001566059 -0.001536071 0.000897243 -0.000103269 -0.001999766 -0.001841996 0.002026463 -0.001811897 -0.001202949 0.002019749 -0.000334435 0.001048473 -0.000669893 -0.001253314 0.001633571 -0.001026212 0.000018828 -0.000697313 -0.000489130 0.002527009 0.001300599 0.000578045 0.000051972 0.000387717 0.000657094 0.002938137 0.000445498 -0.000192203 -0.001185472 -0.002780422 0.000033422 -0.001409218 -0.001248115 -0.000694599 -0.001601931 0.000749189 0.002774350 -0.000504617 0.000678153 -0.002825607 0.002875202 -0.000234511 0.001245224 0.001009136 0.002479657 0.000364085 0.001004229 -0.000584666 -0.003230856 -0.002874251 -0.001530468 0.001176729 -0.000014375 0.000217024 0.003045778 -0.002724271 -0.001376995 -0.001643677 0.002693914 0.000255338 -0.002774679 -0.001968260 0.001397931 0.001311627 0.003487953 0.001116016 -0.001503630 0.000021783 -0.001876673 0.001002499 0.003487953 0.001667057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329303650314 -688.329304468354 -0.000000818040 -688.329304440583 0.000000027771 -688.329304495536 -0.000000054953 -688.329304495642 -0.000000000106 -688.329304495717 -0.000000000075 -688.329304496 6 6.859574145270e+02 -2.845034604772e+03 8.618185855261e+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) PT8676.800S Fri Sep 30 13:43:23 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 -0.760895 0.409441 0.357639 0.412344 0.422107 0.362087 -0.772545 0.425519 -0.852926 0.405789 0.354827 0.413432 -0.779562 0.351007 -0.714857 0.311207 -0.735766 0.382055 -0.723422 0.312229 0.419232 -0.730910 0.388062 0.360313 -0.738771 0.346006 0.376354 -0.00000 -19.13082 -19.13022 -19.12908 -19.12563 -19.12521 -19.11789 -19.11386 -19.11335 -19.11308 -1.02950 -1.02319 -1.01853 -1.01158 -1.00876 -1.00762 -1.00272 -0.99327 -0.98904 -0.54807 -0.54333 -0.54033 -0.53059 -0.52874 -0.52472 -0.52434 -0.52016 -0.51983 -0.44569 -0.42599 -0.41232 -0.41026 -0.40440 -0.39310 -0.39001 -0.38496 -0.36819 -0.33256 -0.32970 -0.32811 -0.32578 -0.32482 -0.31790 -0.31770 -0.31509 -0.31199 0.00550 0.03341 0.04733 0.06131 0.07145 0.07783 0.09075 0.10726 0.11002 0.11215 0.12606 0.13517 0.14345 0.14617 0.15389 0.15628 0.16192 0.17389 0.17562 0.17817 0.18179 0.19463 0.19673 0.20764 0.21055 0.21672 0.22371 0.22483 0.23069 0.24882 0.25062 0.25132 0.25940 0.26509 0.26955 0.27152 0.27428 0.27905 0.28063 0.28581 0.28850 0.29247 0.29672 0.31174 0.32202 0.35807 0.38411 0.40677 0.43803 0.44535 0.45894 0.47456 0.49603 0.49982 0.51113 0.51544 0.52418 0.53393 0.54723 0.56386 0.57883 0.58282 0.59199 0.59385 0.61280 0.62268 0.62823 0.64328 0.65806 0.67436 0.68745 0.69167 0.91529 0.93642 0.94644 0.95492 0.96192 0.96914 0.99336 1.00232 1.02503 1.03402 1.03707 1.04054 1.04771 1.05243 1.05817 1.07028 1.07292 1.07662 1.08043 1.08878 1.09761 1.10179 1.11525 1.11855 1.13035 1.14313 1.21758 1.23030 1.25045 1.25218 1.26088 1.28143 1.28942 1.30097 1.31104 1.31522 1.33795 1.34051 1.34861 1.36901 1.38164 1.39981 1.41785 1.42182 1.43680 1.45822 1.46734 1.48299 1.50291 1.51074 1.52880 1.54625 1.56052 1.57051 1.57439 1.58163 1.62155 1.63938 1.64449 1.66489 1.67634 1.69012 1.69900 1.72189 1.73142 1.74490 1.76125 1.76850 1.78829 1.79889 1.81986 1.83655 2.02235 2.02449 2.05105 2.06588 2.07203 2.14986 2.20900 2.23660 2.29267 2.32414 2.34741 2.35230 2.36286 2.37429 2.37462 2.43474 2.46140 2.51665 2.52726 2.53266 2.55541 2.59647 2.60611 2.67451 2.69752 2.71584 2.71617 2.72828 2.73548 2.74341 2.76009 2.78600 2.80370 2.82326 2.83669 2.86739 3.06156 3.07066 3.08097 3.09011 3.09985 3.11030 3.11822 3.12345 3.13154 3.14215 3.14627 3.16221 3.16639 3.17886 3.18940 3.20297 3.20927 3.21172 3.30095 3.31075 3.31802 3.32235 3.33133 3.33479 3.35280 3.36535 3.38829 3.69318 3.70347 3.71323 3.71539 3.71866 3.73200 3.73726 3.76780 3.82091 3.90708 3.91144 3.91654 3.92406 3.92816 3.93341 3.94413 3.95233 3.95894 4.99831 5.00813 5.00955 5.01307 5.02409 5.02546 5.05366 5.07663 5.23055 5.33954 5.38354 5.39535 5.41708 5.43369 5.45476 5.48112 5.50628 5.51289 5.65223 5.65623 5.66251 5.66433 5.67367 5.68949 5.75053 5.77341 5.80449 49.86898 49.88652 49.90708 49.91191 49.92106 49.92592 49.94884 49.95358 49.99434 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 -0.752610 0.399665 0.359923 0.419892 0.414475 0.365204 -0.755969 0.415084 -0.828861 0.400487 0.355500 0.402100 -0.770001 0.355763 -0.736429 0.318872 -0.741385 0.379399 -0.737645 0.318828 0.421087 -0.747911 0.392504 0.369727 -0.748202 0.360928 0.369574 -0.00000 -1.19255580e+00 1.36923675e+00 -1.04513150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0312 3.4803 -2.6565 5.3251 -35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472 23.2876 -10.9245 -12.3631 -7.0455 7.1277 -8.2472 -16.6795 34.2101 -10.4611 -21.5152 51.5932 -1.7886 -9.0503 -12.5181 -25.4165 -23.0494 -1019.6916 -968.8080 -618.5836 2.8072 -21.9532 -82.8301 -84.1518 65.0880 -10.4424 -431.1331 -254.7050 -200.7012 -32.5313 39.3564 -19.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3293045 7.552E-9 1.49E-5 14.709323,-3.0495156,-11.6598075,7.4763997,-9.0240586,-0.300652 C01 [X(H18O9)] 1.8718625 -0.6924622 -0.6371228 0.000000436 0.000002958 0.000014914 -0.000002176 0.000018971 0.000010610 -0.000002209 0.000011816 0.000002769 0.000007125 0.000015576 -0.000006919 0.000006856 -0.000023539 -0.000015211 0.000015770 -0.000008875 -0.000005646 -0.000005921 -0.000008755 -0.000044862 0.000015350 0.000000369 0.000003388 -0.000004312 -0.000028778 -0.000024752 -0.000002853 0.000031071 0.000011801 -0.000013857 0.000002425 0.000012875 0.000008286 -0.000004325 -0.000003546 0.000014959 0.000008225 0.000021463 0.000003318 0.000002903 0.000011164 -0.000002220 -0.000018909 -0.000003717 0.000003137 0.000001718 -0.000008256 -0.000007345 -0.000019710 0.000005495 0.000015367 0.000004836 0.000014741 0.000004738 -0.000000484 -0.000001617 -0.000001360 -0.000009890 0.000001877 -0.000031783 -0.000013058 0.000000260 0.000015127 0.000046923 0.000002445 -0.000006196 -0.000015138 0.000001659 -0.000012773 -0.000035272 -0.000013742 0.000012886 0.000004952 0.000005655 -0.000012271 0.000021277 0.000025024 -0.000018079 0.000012714 -0.000017873 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,-1.1108,-.1758;2.49,-.1582,-.0643;3.0985,-1.5531,-.4124;-2.6732,.4513,-.1513;-2.5237,-1.6174,.3055;-.6899,-1.7978,-1.0181;2.5198,1.601,.2054;2.0636,2.0777,-.5272;-1.0784,1.1457,-.6785;-.736,.3088,-1.0705;3.3306,2.0904,.3898;-.6727,1.1695,.2195;-1.858,-2.3432,.3221;-2.3521,-3.1717,.3245;-3.4375,-.0966,.136;-3.6728,.2397,1.0097;-.1165,-1.29,-1.6252;.76,-1.2789,-1.1901;.9404,2.7626,-1.7147;1.152,2.4566,-2.6054;.1541,2.2379,-1.4435;.4049,-1.682,1.8524;-.3941,-1.965,1.3649;1.1026,-1.6178,1.1712;.2197,1.1175,1.7798;1.0847,1.334,1.3812;.2452,.1435,1.8999; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF49 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,-1.1108,-.1758;2.49,-.1582,-.0643;3.0985,-1.5531,-.4124;-2.6732,.4513,-.1513;-2.5237,-1.6174,.3055;-.6899,-1.7978,-1.0181;2.5198,1.601,.2054;2.0636,2.0777,-.5272;-1.0784,1.1457,-.6785;-.736,.3088,-1.0705;3.3306,2.0904,.3898;-.6727,1.1695,.2195;-1.858,-2.3432,.3221;-2.3521,-3.1717,.3245;-3.4375,-.0966,.136;-3.6728,.2397,1.0097;-.1165,-1.29,-1.6252;.76,-1.2789,-1.1901;.9404,2.7626,-1.7147;1.152,2.4566,-2.6054;.1541,2.2379,-1.4435;.4049,-1.682,1.8524;-.3941,-1.965,1.3649;1.1026,-1.6178,1.1712;.2197,1.1175,1.7798;1.0847,1.334,1.3812;.2452,.1435,1.8999; Optimization 9Agua-solo CONF49 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/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 7 8 9 9 9 10 12 13 13 15 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 26 19 10 12 21 17 25 14 23 16 18 20 21 23 24 27 26 27 0.983 0.9647 1.8306 1.856 1.78 1.8176 0.9833 0.9851 1.7822 1.8596 0.9773 0.9859 0.9649 1.8744 1.7722 0.9855 0.9857 1.8158 1.8022 1.7982 0.9647 1.8367 0.9653 0.9786 0.9653 0.9834 0.9778 0.9772 1.8331 0.9768 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 2 8 8 11 4 4 10 10 12 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 1 12 12 26 7 1 1 1 1 1 1 6 7 7 7 7 7 7 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 26 3 18 24 18 24 24 17 8 11 26 11 26 26 10 12 12 21 21 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 26 27 27 25 106.5522 109.4627 108.711 121.9178 126.307 81.6429 165.6027 110.9525 122.9792 86.6427 106.5989 100.4093 126.5608 95.4969 96.089 103.8839 96.1662 95.1613 101.3219 106.6583 113.3572 125.1309 81.2652 125.7131 96.0122 105.0585 109.6422 93.9037 104.7816 99.2619 110.9124 96.6516 105.1037 104.7695 103.29 90.8453 167.0784 94.5314 98.4974 104.2923 164.9331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 7 4 9 9 1 9 13 22 1 9 13 7 4 9 9 1 9 13 22 2 4 5 8 9 10 12 18 21 23 27 2 4 5 8 9 10 12 18 21 23 27 7 15 15 19 21 17 25 17 19 22 25 7 15 15 19 21 17 25 17 19 22 25 4 6 7 5 10 2 1 12 1 9 2 4 6 7 5 10 2 1 12 1 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7199 168.4083 168.367 191.6631 178.2754 173.844 171.8017 170.6188 173.973 171.7346 177.5983 177.262 175.7115 176.8869 165.4378 174.3272 178.8822 183.0017 186.8478 181.9557 175.9347 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 18 18 18 24 24 24 2 2 3 3 24 24 2 3 18 2 2 11 11 26 26 10 10 12 12 4 4 12 12 21 21 10 10 12 12 4 4 10 10 21 21 6 6 14 14 23 23 17 17 17 13 13 2 8 11 5 5 6 6 14 14 23 27 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 7 13 13 13 13 13 13 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 24 24 24 19 19 19 19 19 19 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 13 13 13 17 17 26 26 26 22 22 22 22 22 22 24 24 25 25 25 25 26 26 8 11 26 8 11 26 8 11 26 6 10 6 10 6 10 22 22 22 20 21 20 21 20 21 5 16 5 16 6 18 6 18 6 18 8 20 8 20 26 27 26 27 26 27 4 16 4 16 4 16 5 14 23 10 18 25 25 25 24 27 24 27 24 27 1 1 12 26 12 26 7 7 110.2944 -19.8745 -151.0941 -24.8611 -155.0301 73.7504 -109.3361 120.495 -10.7246 -122.2577 -27.2805 111.498 -153.5247 -15.7986 79.1787 35.939 164.4094 -71.8676 -49.9393 57.515 89.8551 -162.6907 -137.4795 -30.0253 30.1451 140.373 -73.9826 36.2453 -25.9777 -131.3028 70.9877 -34.3375 167.9656 62.6404 -73.6364 38.1869 30.4614 142.2846 170.032 65.2023 72.7773 -32.0525 -24.1609 -128.9907 -29.8947 -136.7559 -161.5031 91.6357 52.2891 -54.5721 39.9384 159.829 -72.2908 -11.0358 89.6167 -63.5451 47.1519 167.0092 -112.2438 -19.1259 -14.2143 78.9036 112.4347 -154.4474 85.9381 -18.0459 -29.1735 -124.6449 75.4997 -19.9717 -19.1656 80.8055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00024 0.00027 0.00048 0.00064 0.00099 0.00123 0.00141 0.00202 0.00286 0.00326 0.00338 0.00432 0.00435 0.00518 0.00537 0.00575 0.00629 0.00647 0.00668 0.00715 0.00764 0.00846 0.00900 0.00939 0.00980 0.01017 0.01052 0.01073 0.01128 0.01168 0.01200 0.01246 0.01295 0.01314 0.01345 0.01355 0.01434 0.01475 0.01510 0.01575 0.01599 0.01616 0.01654 0.01759 0.01822 0.01948 0.02093 0.03332 0.03606 0.04019 0.04377 0.04896 0.05110 0.05192 0.05317 0.05435 0.34084 0.37229 0.37843 0.40729 0.41706 0.42725 0.43556 0.43690 0.44390 0.45406 0.45529 0.46849 0.47574 0.52628 0.52651 0.52789 0.52829 0.52854 Angle between quadratic step and forces= 71.84 degrees. 1 2 3 0.00119640 0.00000346 0.00000000 0.00001696 0.00000222 0.00000222 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.85762 1.82298 3.45925 3.50739 3.36370 3.43478 1.85818 1.86153 3.36793 3.51409 1.84687 1.86305 1.82330 3.54204 3.34897 1.86230 1.86273 3.43137 3.40559 3.39808 1.82297 3.47089 1.82416 1.84929 1.82411 1.85843 1.84769 1.84662 3.46411 1.84591 1.85510 1.85969 1.91048 1.89736 2.12787 2.20447 1.42494 2.89031 1.93649 2.14639 1.51220 1.86050 1.75247 2.20890 1.66674 1.67707 1.81312 1.67842 1.66088 1.76840 1.86154 1.97846 2.18395 1.41835 2.19411 1.67573 1.83362 1.91362 1.63893 1.82878 1.73245 1.93579 1.68689 1.83441 1.82857 1.80275 1.58555 2.91607 1.64988 1.71910 1.82024 2.87863 2.93859 2.94472 2.93928 2.93856 3.34515 3.11149 3.03415 2.99850 2.97786 3.03640 2.99733 3.09968 3.09381 3.06674 3.08726 2.88743 3.04258 3.12208 3.19398 3.26111 3.17573 3.07064 1.92500 -0.34688 -2.63709 -0.43391 -2.70579 1.28719 -1.90827 2.10303 -0.18718 -2.13380 -0.47613 1.94601 -2.67951 -0.27574 1.38193 0.62725 2.86948 -1.25433 -0.87161 1.00383 1.56827 -2.83949 -2.39947 -0.52404 0.52613 2.44997 -1.29124 0.63260 -0.45340 -2.29167 1.23897 -0.59930 2.93155 1.09328 -1.28520 0.66649 0.53165 2.48333 2.96762 1.13799 1.27020 -0.55942 -0.42169 -2.25131 -0.52176 -2.38684 -2.81876 1.59935 0.91262 -0.95246 0.69706 2.78954 -1.26171 -0.19261 1.56411 -1.10907 0.82296 2.91486 -1.95902 -0.33381 -0.24809 1.37713 1.96236 -2.69561 1.49990 -0.31496 -0.50917 -2.17546 1.31772 -0.34857 -0.33450 1.41032 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00118 0.00064 -0.00165 -0.00110 0.00007 -0.00003 0.00024 0.00163 -0.00012 -0.00003 -0.00002 0.00120 -0.00003 -0.00008 0.00003 -0.00119 0.00063 0.00005 -0.00001 -0.00175 -0.00000 0.00010 -0.00001 0.00009 0.00010 -0.00009 -0.00145 -0.00004 0.00008 0.00003 -0.00047 0.00046 -0.00258 0.00337 -0.00116 -0.00128 0.00144 0.00110 0.00101 0.00019 -0.00051 -0.00327 0.00019 0.00068 0.00005 0.00058 -0.00052 -0.00032 -0.00006 -0.00024 0.00346 -0.00016 -0.00211 0.00041 -0.00009 -0.00002 0.00079 0.00002 -0.00061 -0.00083 0.00046 -0.00007 -0.00007 0.00120 0.00214 -0.00231 0.00020 -0.00173 -0.00003 -0.00125 0.00051 -0.00025 -0.00003 -0.00084 0.00077 0.00034 0.00017 0.00093 -0.00029 -0.00060 0.00113 0.00013 -0.00002 0.00060 0.00032 -0.00037 -0.00001 0.00016 -0.00015 -0.00012 0.00074 0.00094 -0.00373 -0.00689 -0.00398 0.00030 -0.00286 0.00005 0.00141 -0.00175 0.00116 -0.00068 0.00015 0.00221 0.00304 -0.00044 0.00039 -0.00955 -0.00553 -0.00868 -0.00082 -0.00097 0.00237 0.00222 -0.00169 -0.00184 0.00000 0.00008 -0.00010 -0.00002 -0.00020 -0.00031 0.00052 0.00041 0.00017 0.00006 0.00114 0.00037 0.00116 0.00039 0.00044 0.00057 0.00012 0.00025 -0.00042 -0.00028 -0.00055 -0.00061 -0.00476 -0.00483 -0.00075 -0.00082 -0.00008 0.00175 0.00017 0.00058 0.00017 0.00455 0.00619 0.00388 -0.00145 0.00092 -0.00195 0.00041 0.00155 0.00391 0.01051 0.00868 -0.00103 -0.00110 -0.00050 -0.00057 -0.00430 -0.00606 0.00007 -0.00002 -0.00118 0.00064 -0.00165 -0.00110 0.00007 -0.00003 0.00023 0.00163 -0.00012 -0.00003 -0.00002 0.00120 -0.00003 -0.00008 0.00003 -0.00119 0.00063 0.00005 -0.00001 -0.00175 -0.00000 0.00010 -0.00001 0.00009 0.00010 -0.00009 -0.00145 -0.00004 0.00008 0.00002 -0.00047 0.00047 -0.00258 0.00337 -0.00117 -0.00128 0.00144 0.00110 0.00101 0.00018 -0.00051 -0.00327 0.00019 0.00068 0.00005 0.00058 -0.00052 -0.00032 -0.00006 -0.00024 0.00346 -0.00016 -0.00211 0.00041 -0.00009 -0.00002 0.00079 0.00002 -0.00061 -0.00083 0.00046 -0.00007 -0.00008 0.00120 0.00214 -0.00232 0.00019 -0.00174 -0.00003 -0.00125 0.00051 -0.00025 -0.00003 -0.00084 0.00077 0.00034 0.00017 0.00093 -0.00029 -0.00060 0.00113 0.00013 -0.00002 0.00060 0.00032 -0.00037 -0.00001 0.00015 -0.00015 -0.00012 0.00074 0.00094 -0.00372 -0.00689 -0.00398 0.00030 -0.00287 0.00004 0.00142 -0.00174 0.00117 -0.00068 0.00015 0.00221 0.00304 -0.00044 0.00039 -0.00956 -0.00552 -0.00868 -0.00082 -0.00097 0.00237 0.00223 -0.00169 -0.00184 0.00000 0.00008 -0.00010 -0.00002 -0.00021 -0.00031 0.00052 0.00041 0.00016 0.00006 0.00114 0.00037 0.00116 0.00039 0.00044 0.00057 0.00012 0.00025 -0.00042 -0.00028 -0.00055 -0.00061 -0.00476 -0.00483 -0.00075 -0.00082 -0.00008 0.00176 0.00017 0.00058 0.00017 0.00455 0.00619 0.00388 -0.00145 0.00092 -0.00195 0.00041 0.00154 0.00391 0.01051 0.00868 -0.00103 -0.00110 -0.00051 -0.00058 -0.00430 -0.00606 1.85768 1.82296 3.45807 3.50803 3.36205 3.43367 1.85825 1.86149 3.36816 3.51572 1.84674 1.86302 1.82329 3.54324 3.34894 1.86222 1.86276 3.43018 3.40622 3.39813 1.82296 3.46914 1.82416 1.84939 1.82410 1.85852 1.84780 1.84653 3.46266 1.84587 1.85518 1.85970 1.91002 1.89783 2.12529 2.20785 1.42377 2.88903 1.93793 2.14749 1.51321 1.86069 1.75196 2.20564 1.66692 1.67775 1.81317 1.67900 1.66035 1.76808 1.86148 1.97822 2.18741 1.41818 2.19200 1.67614 1.83353 1.91360 1.63972 1.82881 1.73183 1.93496 1.68735 1.83434 1.82849 1.80395 1.58769 2.91375 1.65008 1.71737 1.82022 2.87737 2.93910 2.94447 2.93925 2.93772 3.34592 3.11183 3.03432 2.99944 2.97757 3.03580 2.99847 3.09981 3.09378 3.06734 3.08758 2.88706 3.04258 3.12224 3.19383 3.26099 3.17647 3.07158 1.92128 -0.35376 -2.64106 -0.43361 -2.70865 1.28723 -1.90685 2.10129 -0.18601 -2.13448 -0.47598 1.94821 -2.67647 -0.27618 1.38232 0.61770 2.86397 -1.26301 -0.87243 1.00286 1.57064 -2.83726 -2.40116 -0.52588 0.52613 2.45005 -1.29134 0.63258 -0.45360 -2.29198 1.23949 -0.59889 2.93172 1.09334 -1.28406 0.66685 0.53281 2.48372 2.96806 1.13857 1.27032 -0.55917 -0.42211 -2.25159 -0.52231 -2.38746 -2.82352 1.59451 0.91186 -0.95328 0.69698 2.79130 -1.26155 -0.19203 1.56427 -1.10452 0.82915 2.91874 -1.96047 -0.33289 -0.25004 1.37754 1.96390 -2.69171 1.51041 -0.30628 -0.51020 -2.17656 1.31721 -0.34915 -0.33881 1.40427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.008360 0.001197 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.696701e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 608.9462326814 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) -0.0266224683 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983008 0.000000 0.964677 1.561160 0.000000 5.188529 5.199801 6.115452 0.000000 4.848847 5.234812 5.668257 2.123757 0.000000 3.157348 3.702614 3.844272 3.121439 2.268842 0.000000 2.749412 1.779992 3.265705 5.330735 5.983735 4.832225 0.000000 3.214744 2.322801 3.777173 5.022357 5.948989 4.779323 0.985886 0.000000 4.072633 3.848466 4.980030 1.817606 3.269834 2.988354 3.733029 3.280791 0.000000 3.446618 3.411413 4.313181 2.148965 2.966433 2.107783 3.727984 3.355879 0.985487 0.000000 3.418021 2.443157 3.737972 6.247051 6.930204 5.767513 0.964851 1.564093 4.633902 4.673751 0.000000 3.747304 3.441825 4.694061 2.157642 3.346678 3.215097 3.221592 2.978228 0.985715 1.552098 4.111412 0.000000 4.340960 4.881408 5.072505 2.949228 0.985078 1.859574 5.893654 5.970284 3.712318 3.198667 6.825139 3.708702 0.000000 5.089507 5.716481 5.733415 3.668172 1.563902 2.540310 6.821169 6.912308 4.611742 4.083125 7.745131 4.655905 0.964672 0.000000 5.809727 5.931207 6.718755 0.983307 1.782230 3.431539 6.194874 5.952292 2.787888 2.986339 7.117233 3.042067 2.752580 3.266442 0.000000 6.212872 6.268328 7.147535 1.546581 2.294506 4.142604 6.391310 6.216657 3.225225 3.599574 7.270311 3.238756 3.230746 3.721720 0.965304 0.000000 2.801774 3.242117 3.446231 3.426553 3.103167 0.977319 4.319608 4.159338 2.784601 1.802159 5.231644 3.124372 2.816703 3.512815 3.943988 4.682940 0.000000 1.830555 2.348694 2.479677 3.982392 3.624116 1.549464 3.652123 3.661371 3.085414 2.184750 4.522870 3.167705 3.205163 3.944834 4.557977 5.176364 0.978602 0.000000 4.376189 3.695387 4.997833 4.565604 5.938477 4.892850 2.744114 1.772198 2.786316 3.040761 3.254800 2.980148 6.168338 7.086223 5.546757 5.921940 4.189107 4.079357 0.000000 4.459780 3.883924 4.967509 4.967499 6.211409 4.900185 3.240887 2.300794 3.225810 3.245499 3.721828 3.600888 6.377157 7.248490 5.924334 6.423580 4.075173 4.013811 0.965276 0.000000 4.161409 3.619417 4.909661 3.585459 5.009292 4.144894 2.953146 2.124050 1.815802 2.157021 3.670593 2.142616 5.305878 6.218578 4.565582 4.965519 3.542959 3.577605 0.983437 1.547130 0.000000 2.816962 3.216116 3.521577 4.247449 3.312662 3.074330 4.238401 4.748626 4.074521 3.716012 4.993015 3.458165 2.810593 3.486350 4.497068 4.585937 3.538259 3.089570 5.724114 6.128509 5.127579 0.000000 3.197606 3.691185 3.940387 3.651278 2.403862 2.407109 4.748833 5.095430 3.784193 3.349407 5.591954 3.348811 1.836716 2.524410 3.776699 3.966956 3.077907 2.886300 5.797802 6.140369 5.084491 0.977757 0.000000 1.856029 2.362567 2.548678 4.504108 3.728216 2.835199 3.647181 4.179083 3.976801 3.481059 4.396034 3.438962 3.164194 3.881572 4.898788 5.126470 3.068178 2.410012 5.248070 5.555723 4.754256 0.977190 1.548567 0.000000 3.607183 3.190972 4.497259 3.541446 4.144734 4.141735 2.829020 3.105518 2.780115 3.113112 3.543523 1.798186 4.291572 5.208535 4.189397 4.063865 4.183651 3.854177 3.929018 4.678934 3.413119 2.806569 3.170194 2.937926 0.000000 3.133192 2.508159 3.950664 4.153337 4.784224 4.325964 1.874368 2.270019 2.992818 3.221337 2.568800 2.113098 4.827347 5.764568 4.903890 4.895923 4.167373 3.680264 3.412596 4.142159 3.108371 3.127466 3.615329 2.959326 0.976813 0.000000 3.162228 2.998006 4.045546 3.580410 3.648203 3.627303 3.188985 3.596990 3.066655 3.132626 3.948471 2.172288 3.618878 4.496480 4.090384 4.019014 3.822557 3.440366 4.517510 5.144926 3.946280 1.833127 2.267249 2.090002 0.981675 1.546383 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:-1.1936,2.0726,-.8293;-1.9019,1.5582,-.3819;-1.632,2.79,-1.3022;1.8587,-1.966,.3083;3.0107,-.226,-.0864;1.4455,.5007,-1.5594;-2.9056,.4139,.5409;-2.9305,-.4678,.1005;.0993,-1.7145,-.0723;.2511,-1.0564,-.79;-3.8096,.6107,.8148;-.1005,-1.1605,.7181;2.9024,.6945,-.4202;3.7789,.997,-.6864;2.8321,-1.9195,.4395;2.9595,-1.9778,1.3946;.5988,.2521,-1.9795;-.0414,.9231,-1.6671;-2.613,-2.0611,-.6076;-2.7417,-2.0449,-1.5642;-1.638,-2.0503,-.48;.9451,2.1234,1.0034;1.673,1.6738,.5301;.2451,2.2391,.3315;-.5435,-.0201,2.036;-1.4222,.1895,1.6645;.0201,.7375,1.7677; 0.9031054 0.6082010 0.5032015 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= 1.58D-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 -688.329304495704 -688.329304496 1 6.859574126258e+02 -2.845034603016e+03 8.618185856714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.99D+01 1.40D+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= 1.34D+00 1.69D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.41D-02 1.54D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.98D-05 1.03D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.32D-08 2.27D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.38D-11 6.20D-07. 6 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.67D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 462 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.338 -0.027 99.021 0.881 -0.793 95.604 97.754 -0.336 90.770 0.926 -1.065 88.978 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4384.900S Fri Sep 30 13:52:33 2022 -19.13082 -19.13022 -19.12908 -19.12563 -19.12521 -19.11789 -19.11386 -19.11335 -19.11308 -1.02950 -1.02319 -1.01853 -1.01158 -1.00876 -1.00762 -1.00272 -0.99327 -0.98904 -0.54807 -0.54333 -0.54033 -0.53059 -0.52874 -0.52472 -0.52434 -0.52016 -0.51983 -0.44569 -0.42599 -0.41232 -0.41026 -0.40440 -0.39310 -0.39001 -0.38496 -0.36819 -0.33256 -0.32970 -0.32811 -0.32578 -0.32482 -0.31790 -0.31770 -0.31509 -0.31199 0.00550 0.03341 0.04733 0.06131 0.07145 0.07783 0.09075 0.10726 0.11002 0.11215 0.12606 0.13517 0.14345 0.14617 0.15389 0.15628 0.16192 0.17389 0.17562 0.17817 0.18179 0.19463 0.19673 0.20764 0.21055 0.21672 0.22371 0.22483 0.23069 0.24882 0.25062 0.25132 0.25940 0.26509 0.26955 0.27152 0.27428 0.27905 0.28063 0.28581 0.28850 0.29247 0.29672 0.31174 0.32202 0.35807 0.38411 0.40677 0.43803 0.44535 0.45894 0.47456 0.49603 0.49982 0.51113 0.51544 0.52418 0.53393 0.54723 0.56386 0.57883 0.58282 0.59199 0.59385 0.61280 0.62268 0.62823 0.64328 0.65806 0.67436 0.68745 0.69167 0.91529 0.93642 0.94644 0.95492 0.96192 0.96914 0.99336 1.00232 1.02503 1.03402 1.03707 1.04054 1.04771 1.05243 1.05817 1.07028 1.07292 1.07662 1.08043 1.08878 1.09761 1.10179 1.11525 1.11855 1.13035 1.14313 1.21758 1.23030 1.25045 1.25218 1.26088 1.28143 1.28942 1.30097 1.31104 1.31522 1.33795 1.34051 1.34861 1.36901 1.38164 1.39981 1.41785 1.42182 1.43680 1.45822 1.46734 1.48299 1.50291 1.51074 1.52880 1.54625 1.56052 1.57051 1.57439 1.58163 1.62155 1.63938 1.64449 1.66489 1.67634 1.69012 1.69900 1.72189 1.73142 1.74490 1.76125 1.76850 1.78829 1.79889 1.81986 1.83655 2.02235 2.02449 2.05105 2.06588 2.07203 2.14986 2.20900 2.23660 2.29267 2.32414 2.34741 2.35230 2.36286 2.37429 2.37462 2.43474 2.46140 2.51665 2.52726 2.53266 2.55541 2.59647 2.60611 2.67451 2.69752 2.71584 2.71617 2.72828 2.73548 2.74341 2.76009 2.78600 2.80370 2.82326 2.83669 2.86739 3.06156 3.07066 3.08097 3.09011 3.09985 3.11030 3.11822 3.12345 3.13154 3.14215 3.14627 3.16221 3.16639 3.17886 3.18940 3.20297 3.20927 3.21172 3.30095 3.31075 3.31802 3.32235 3.33133 3.33479 3.35280 3.36535 3.38829 3.69318 3.70347 3.71323 3.71539 3.71866 3.73200 3.73726 3.76780 3.82091 3.90708 3.91144 3.91654 3.92406 3.92816 3.93341 3.94413 3.95233 3.95894 4.99831 5.00813 5.00955 5.01307 5.02409 5.02546 5.05366 5.07663 5.23055 5.33954 5.38354 5.39535 5.41708 5.43369 5.45476 5.48112 5.50628 5.51289 5.65223 5.65623 5.66251 5.66433 5.67367 5.68949 5.75053 5.77341 5.80449 49.86898 49.88652 49.90708 49.91191 49.92106 49.92592 49.94884 49.95358 49.99434 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 -0.752610 0.399665 0.359923 0.419892 0.414476 0.365204 -0.755969 0.415084 -0.828861 0.400487 0.355500 0.402100 -0.770001 0.355763 -0.736429 0.318872 -0.741385 0.379399 -0.737645 0.318828 0.421087 -0.747911 0.392504 0.369727 -0.748202 0.360928 0.369574 -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 0.006977 0.014615 -0.026274 0.000237 0.002336 0.003218 0.002270 0.014320 -0.017700 -0.00000 -1.19255581e+00 1.36923630e+00 -1.04513146e+00 1.04337698e+02 -2.71216870e-02 9.90206351e+01 8.81384856e-01 -7.93068104e-01 9.56037820e+01 -0.0010 0.0004 0.0008 5.6296 10.2072 16.2210 46.7096 51.3940 57.7753 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 46.6092 51.2710 57.7585 61.0370 74.1126 77.4680 88.9062 96.9368 137.1037 153.4326 165.7563 168.9076 184.7324 195.1524 202.2004 205.4676 214.5036 220.3764 226.7531 231.9927 239.0533 242.7925 246.0920 253.2493 285.3855 298.7697 398.9766 412.9426 436.1469 453.5858 468.9594 494.3631 512.4784 536.6730 575.4556 610.7601 634.5258 656.0738 690.8839 714.9915 721.7382 743.5593 747.9092 763.3880 783.2207 794.8303 898.6923 930.8807 1593.1097 1601.9237 1612.8012 1622.6696 1632.8495 1636.3448 1646.0129 1653.7662 1673.2939 3337.7193 3356.7855 3379.2254 3387.7050 3422.1856 3434.0018 3457.8649 3482.7509 3522.4268 3544.2005 3560.6937 3575.2306 3587.2319 3827.7483 3828.6500 3834.0059 3836.5049 3836.6126 5.7693 6.6284 5.5153 6.5232 6.3370 6.7065 6.6893 6.4973 1.3330 5.2896 2.4924 2.1332 4.4894 5.1761 5.2732 5.7361 5.7841 4.3632 1.9782 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,-1.1108,-.1758;2.49,-.1582,-.0643;3.0985,-1.5531,-.4124;-2.6732,.4513,-.1513;-2.5237,-1.6174,.3055;-.6899,-1.7978,-1.0181;2.5198,1.601,.2054;2.0636,2.0777,-.5272;-1.0784,1.1457,-.6785;-.736,.3088,-1.0705;3.3306,2.0904,.3898;-.6727,1.1695,.2195;-1.858,-2.3432,.3221;-2.3521,-3.1717,.3245;-3.4375,-.0966,.136;-3.6728,.2397,1.0097;-.1165,-1.29,-1.6252;.76,-1.2789,-1.1901;.9404,2.7626,-1.7147;1.152,2.4566,-2.6054;.1541,2.2379,-1.4435;.4049,-1.682,1.8524;-.3941,-1.965,1.3649;1.1026,-1.6178,1.1712;.2197,1.1175,1.7798;1.0847,1.334,1.3812;.2452,.1435,1.8999; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,-1.1108,-.1758;2.49,-.1582,-.0643;3.0985,-1.5531,-.4124;-2.6732,.4513,-.1513;-2.5237,-1.6174,.3055;-.6899,-1.7978,-1.0181;2.5198,1.601,.2054;2.0636,2.0777,-.5272;-1.0784,1.1457,-.6785;-.736,.3088,-1.0705;3.3306,2.0904,.3898;-.6727,1.1695,.2195;-1.858,-2.3432,.3221;-2.3521,-3.1717,.3245;-3.4375,-.0966,.136;-3.6728,.2397,1.0097;-.1165,-1.29,-1.6252;.76,-1.2789,-1.1901;.9404,2.7626,-1.7147;1.152,2.4566,-2.6054;.1541,2.2379,-1.4435;.4049,-1.682,1.8524;-.3941,-1.965,1.3649;1.1026,-1.6178,1.1712;.2197,1.1175,1.7798;1.0847,1.334,1.3812;.2452,.1435,1.8999; 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 CONF49 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 45 608.9462326814 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) -0.0266224683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983008 0.000000 0.964677 1.561160 0.000000 5.188529 5.199801 6.115452 0.000000 4.848847 5.234812 5.668257 2.123757 0.000000 3.157348 3.702614 3.844272 3.121439 2.268842 0.000000 2.749412 1.779992 3.265705 5.330735 5.983735 4.832225 0.000000 3.214744 2.322801 3.777173 5.022357 5.948989 4.779323 0.985886 0.000000 4.072633 3.848466 4.980030 1.817606 3.269834 2.988354 3.733029 3.280791 0.000000 3.446618 3.411413 4.313181 2.148965 2.966433 2.107783 3.727984 3.355879 0.985487 0.000000 3.418021 2.443157 3.737972 6.247051 6.930204 5.767513 0.964851 1.564093 4.633902 4.673751 0.000000 3.747304 3.441825 4.694061 2.157642 3.346678 3.215097 3.221592 2.978228 0.985715 1.552098 4.111412 0.000000 4.340960 4.881408 5.072505 2.949228 0.985078 1.859574 5.893654 5.970284 3.712318 3.198667 6.825139 3.708702 0.000000 5.089507 5.716481 5.733415 3.668172 1.563902 2.540310 6.821169 6.912308 4.611742 4.083125 7.745131 4.655905 0.964672 0.000000 5.809727 5.931207 6.718755 0.983307 1.782230 3.431539 6.194874 5.952292 2.787888 2.986339 7.117233 3.042067 2.752580 3.266442 0.000000 6.212872 6.268328 7.147535 1.546581 2.294506 4.142604 6.391310 6.216657 3.225225 3.599574 7.270311 3.238756 3.230746 3.721720 0.965304 0.000000 2.801774 3.242117 3.446231 3.426553 3.103167 0.977319 4.319608 4.159338 2.784601 1.802159 5.231644 3.124372 2.816703 3.512815 3.943988 4.682940 0.000000 1.830555 2.348694 2.479677 3.982392 3.624116 1.549464 3.652123 3.661371 3.085414 2.184750 4.522870 3.167705 3.205163 3.944834 4.557977 5.176364 0.978602 0.000000 4.376189 3.695387 4.997833 4.565604 5.938477 4.892850 2.744114 1.772198 2.786316 3.040761 3.254800 2.980148 6.168338 7.086223 5.546757 5.921940 4.189107 4.079357 0.000000 4.459780 3.883924 4.967509 4.967499 6.211409 4.900185 3.240887 2.300794 3.225810 3.245499 3.721828 3.600888 6.377157 7.248490 5.924334 6.423580 4.075173 4.013811 0.965276 0.000000 4.161409 3.619417 4.909661 3.585459 5.009292 4.144894 2.953146 2.124050 1.815802 2.157021 3.670593 2.142616 5.305878 6.218578 4.565582 4.965519 3.542959 3.577605 0.983437 1.547130 0.000000 2.816962 3.216116 3.521577 4.247449 3.312662 3.074330 4.238401 4.748626 4.074521 3.716012 4.993015 3.458165 2.810593 3.486350 4.497068 4.585937 3.538259 3.089570 5.724114 6.128509 5.127579 0.000000 3.197606 3.691185 3.940387 3.651278 2.403862 2.407109 4.748833 5.095430 3.784193 3.349407 5.591954 3.348811 1.836716 2.524410 3.776699 3.966956 3.077907 2.886300 5.797802 6.140369 5.084491 0.977757 0.000000 1.856029 2.362567 2.548678 4.504108 3.728216 2.835199 3.647181 4.179083 3.976801 3.481059 4.396034 3.438962 3.164194 3.881572 4.898788 5.126470 3.068178 2.410012 5.248070 5.555723 4.754256 0.977190 1.548567 0.000000 3.607183 3.190972 4.497259 3.541446 4.144734 4.141735 2.829020 3.105518 2.780115 3.113112 3.543523 1.798186 4.291572 5.208535 4.189397 4.063865 4.183651 3.854177 3.929018 4.678934 3.413119 2.806569 3.170194 2.937926 0.000000 3.133192 2.508159 3.950664 4.153337 4.784224 4.325964 1.874368 2.270019 2.992818 3.221337 2.568800 2.113098 4.827347 5.764568 4.903890 4.895923 4.167373 3.680264 3.412596 4.142159 3.108371 3.127466 3.615329 2.959326 0.976813 0.000000 3.162228 2.998006 4.045546 3.580410 3.648203 3.627303 3.188985 3.596990 3.066655 3.132626 3.948471 2.172288 3.618878 4.496480 4.090384 4.019014 3.822557 3.440366 4.517510 5.144926 3.946280 1.833127 2.267249 2.090002 0.981675 1.546383 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:-1.1936,2.0726,-.8293;-1.9019,1.5582,-.3819;-1.632,2.79,-1.3022;1.8587,-1.966,.3083;3.0107,-.226,-.0864;1.4455,.5007,-1.5594;-2.9056,.4139,.5409;-2.9305,-.4678,.1005;.0993,-1.7145,-.0723;.2511,-1.0564,-.79;-3.8096,.6107,.8148;-.1005,-1.1605,.7181;2.9024,.6945,-.4202;3.7789,.997,-.6864;2.8321,-1.9195,.4395;2.9595,-1.9778,1.3946;.5988,.2521,-1.9795;-.0414,.9231,-1.6671;-2.613,-2.0611,-.6076;-2.7417,-2.0449,-1.5642;-1.638,-2.0503,-.48;.9451,2.1234,1.0034;1.673,1.6738,.5301;.2451,2.2391,.3315;-.5435,-.0201,2.036;-1.4222,.1895,1.6645;.0201,.7375,1.7677; 0.9031054 0.6082010 0.5032015 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= 1.58D-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 -688.329304495711 -688.329304496 1 6.859574154188e+02 -2.845034604071e+03 8.618185839333e+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. PT78.300S Fri Sep 30 13:52:43 2022 -19.13082 -19.13022 -19.12908 -19.12563 -19.12521 -19.11789 -19.11386 -19.11335 -19.11308 -1.02950 -1.02319 -1.01853 -1.01158 -1.00876 -1.00762 -1.00272 -0.99327 -0.98904 -0.54807 -0.54333 -0.54033 -0.53059 -0.52874 -0.52472 -0.52434 -0.52016 -0.51983 -0.44569 -0.42599 -0.41232 -0.41026 -0.40440 -0.39310 -0.39001 -0.38496 -0.36819 -0.33256 -0.32970 -0.32811 -0.32578 -0.32482 -0.31790 -0.31770 -0.31509 -0.31199 0.00550 0.03341 0.04733 0.06131 0.07145 0.07783 0.09075 0.10726 0.11002 0.11215 0.12606 0.13517 0.14345 0.14617 0.15389 0.15628 0.16192 0.17389 0.17562 0.17817 0.18179 0.19463 0.19673 0.20764 0.21055 0.21672 0.22371 0.22483 0.23069 0.24882 0.25062 0.25132 0.25940 0.26509 0.26955 0.27152 0.27428 0.27905 0.28063 0.28581 0.28850 0.29247 0.29672 0.31174 0.32202 0.35807 0.38411 0.40677 0.43803 0.44535 0.45894 0.47456 0.49603 0.49982 0.51113 0.51544 0.52418 0.53393 0.54723 0.56386 0.57883 0.58282 0.59199 0.59385 0.61280 0.62268 0.62823 0.64328 0.65806 0.67436 0.68745 0.69167 0.91529 0.93642 0.94644 0.95492 0.96192 0.96914 0.99336 1.00232 1.02503 1.03402 1.03707 1.04054 1.04771 1.05243 1.05817 1.07028 1.07292 1.07662 1.08043 1.08878 1.09761 1.10179 1.11525 1.11855 1.13035 1.14313 1.21758 1.23030 1.25045 1.25218 1.26088 1.28143 1.28942 1.30097 1.31104 1.31522 1.33795 1.34051 1.34861 1.36901 1.38164 1.39981 1.41785 1.42182 1.43680 1.45822 1.46734 1.48299 1.50291 1.51074 1.52880 1.54625 1.56052 1.57051 1.57439 1.58163 1.62155 1.63938 1.64449 1.66489 1.67634 1.69012 1.69900 1.72189 1.73142 1.74490 1.76125 1.76850 1.78829 1.79889 1.81986 1.83655 2.02235 2.02449 2.05105 2.06588 2.07203 2.14986 2.20900 2.23660 2.29267 2.32414 2.34741 2.35230 2.36286 2.37429 2.37462 2.43474 2.46140 2.51665 2.52726 2.53266 2.55541 2.59647 2.60611 2.67451 2.69752 2.71584 2.71617 2.72828 2.73548 2.74341 2.76009 2.78600 2.80370 2.82326 2.83669 2.86739 3.06156 3.07066 3.08097 3.09011 3.09985 3.11030 3.11822 3.12345 3.13154 3.14215 3.14627 3.16221 3.16639 3.17886 3.18940 3.20297 3.20927 3.21172 3.30095 3.31075 3.31802 3.32235 3.33133 3.33479 3.35280 3.36535 3.38829 3.69318 3.70347 3.71323 3.71539 3.71866 3.73200 3.73726 3.76780 3.82091 3.90708 3.91144 3.91654 3.92406 3.92816 3.93341 3.94413 3.95233 3.95894 4.99831 5.00813 5.00955 5.01307 5.02409 5.02546 5.05366 5.07663 5.23055 5.33954 5.38354 5.39535 5.41708 5.43369 5.45476 5.48112 5.50628 5.51289 5.65223 5.65623 5.66251 5.66433 5.67367 5.68949 5.75053 5.77341 5.80449 49.86898 49.88652 49.90708 49.91191 49.92106 49.92592 49.94884 49.95358 49.99434 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 -0.752610 0.399665 0.359923 0.419892 0.414475 0.365204 -0.755969 0.415084 -0.828861 0.400487 0.355500 0.402100 -0.770001 0.355762 -0.736429 0.318872 -0.741385 0.379399 -0.737645 0.318829 0.421087 -0.747911 0.392504 0.369727 -0.748202 0.360928 0.369574 -0.00000 -3.0312 3.4803 -2.6565 5.3251 -35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472 23.2876 -10.9245 -12.3631 -7.0455 7.1277 -8.2472 -16.6795 34.2101 -10.4611 -21.5152 51.5932 -1.7886 -9.0503 -12.5181 -25.4165 -23.0494 -1019.6917 -968.8080 -618.5836 2.8072 -21.9532 -82.8301 -84.1518 65.0880 -10.4424 -431.1331 -254.7050 -200.7012 -32.5313 39.3564 -19.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Wavefunction 9Agua-solo CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293045 RMSD=1.492e-09 Dipole=1.8718625,-0.6924623,-0.6371228 Quadrupole=14.709323,-3.0495158,-11.6598072,7.4763991,-9.0240585,-0.3006523 PG=C01 [X(H18O9)] 0 2.2744978701 -1.1108052543 -0.1757662723 0 2.4899818767 -0.1582083497 -0.0642727069 0 3.0985028829 -1.553106926 -0.4123818915 0 -2.6732408594 0.4512829281 -0.151322698 0 -2.5237374943 -1.6173558939 0.3055448612 0 -0.68985943 -1.7977863433 -1.018078797 0 2.5198016657 1.6009917056 0.2053515278 0 2.063588767 2.0777078059 -0.5271664446 0 -1.0783866109 1.1456823873 -0.6785252415 0 -0.7360173802 0.3088383312 -1.0705201992 0 3.3306030685 2.0903812997 0.3898401768 0 -0.6727335721 1.1695133663 0.2195350252 0 -1.8579673113 -2.3432029638 0.3220935598 0 -2.3521168796 -3.1716974669 0.3244722026 0 -3.4375233966 -0.0966347333 0.1359952316 0 -3.6728286464 0.2396646879 1.009692321 0 -0.1165178596 -1.2900131901 -1.6252018711 0 0.7599654083 -1.2788867384 -1.190098905 0 0.940430481 2.7625752399 -1.7146671139 0 1.1519688912 2.4566120745 -2.605395225 0 0.1540738922 2.2379216054 -1.4435033445 0 0.4048757529 -1.6820483449 1.8524027135 0 -0.3940859986 -1.9649646627 1.3649328887 0 1.1025777557 -1.6177761825 1.1712410144 0 0.2196534323 1.1174601579 1.7797941406 0 1.0847343082 1.3340399455 1.3811811042 0 0.2451800207 0.1434921327 1.8998768526 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,-1.1108,-.1758;2.49,-.1582,-.0643;3.0985,-1.5531,-.4124;-2.6732,.4513,-.1513;-2.5237,-1.6174,.3055;-.6899,-1.7978,-1.0181;2.5198,1.601,.2054;2.0636,2.0777,-.5272;-1.0784,1.1457,-.6785;-.736,.3088,-1.0705;3.3306,2.0904,.3898;-.6727,1.1695,.2195;-1.858,-2.3432,.3221;-2.3521,-3.1717,.3245;-3.4375,-.0966,.136;-3.6728,.2397,1.0097;-.1165,-1.29,-1.6252;.76,-1.2789,-1.1901;.9404,2.7626,-1.7147;1.152,2.4566,-2.6054;.1541,2.2379,-1.4435;.4049,-1.682,1.8524;-.3941,-1.965,1.3649;1.1026,-1.6178,1.1712;.2197,1.1175,1.7798;1.0847,1.334,1.3812;.2452,.1435,1.8999; 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 CONF49 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 45 608.9462326814 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) -0.0266224683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983008 0.000000 0.964677 1.561160 0.000000 5.188529 5.199801 6.115452 0.000000 4.848847 5.234812 5.668257 2.123757 0.000000 3.157348 3.702614 3.844272 3.121439 2.268842 0.000000 2.749412 1.779992 3.265705 5.330735 5.983735 4.832225 0.000000 3.214744 2.322801 3.777173 5.022357 5.948989 4.779323 0.985886 0.000000 4.072633 3.848466 4.980030 1.817606 3.269834 2.988354 3.733029 3.280791 0.000000 3.446618 3.411413 4.313181 2.148965 2.966433 2.107783 3.727984 3.355879 0.985487 0.000000 3.418021 2.443157 3.737972 6.247051 6.930204 5.767513 0.964851 1.564093 4.633902 4.673751 0.000000 3.747304 3.441825 4.694061 2.157642 3.346678 3.215097 3.221592 2.978228 0.985715 1.552098 4.111412 0.000000 4.340960 4.881408 5.072505 2.949228 0.985078 1.859574 5.893654 5.970284 3.712318 3.198667 6.825139 3.708702 0.000000 5.089507 5.716481 5.733415 3.668172 1.563902 2.540310 6.821169 6.912308 4.611742 4.083125 7.745131 4.655905 0.964672 0.000000 5.809727 5.931207 6.718755 0.983307 1.782230 3.431539 6.194874 5.952292 2.787888 2.986339 7.117233 3.042067 2.752580 3.266442 0.000000 6.212872 6.268328 7.147535 1.546581 2.294506 4.142604 6.391310 6.216657 3.225225 3.599574 7.270311 3.238756 3.230746 3.721720 0.965304 0.000000 2.801774 3.242117 3.446231 3.426553 3.103167 0.977319 4.319608 4.159338 2.784601 1.802159 5.231644 3.124372 2.816703 3.512815 3.943988 4.682940 0.000000 1.830555 2.348694 2.479677 3.982392 3.624116 1.549464 3.652123 3.661371 3.085414 2.184750 4.522870 3.167705 3.205163 3.944834 4.557977 5.176364 0.978602 0.000000 4.376189 3.695387 4.997833 4.565604 5.938477 4.892850 2.744114 1.772198 2.786316 3.040761 3.254800 2.980148 6.168338 7.086223 5.546757 5.921940 4.189107 4.079357 0.000000 4.459780 3.883924 4.967509 4.967499 6.211409 4.900185 3.240887 2.300794 3.225810 3.245499 3.721828 3.600888 6.377157 7.248490 5.924334 6.423580 4.075173 4.013811 0.965276 0.000000 4.161409 3.619417 4.909661 3.585459 5.009292 4.144894 2.953146 2.124050 1.815802 2.157021 3.670593 2.142616 5.305878 6.218578 4.565582 4.965519 3.542959 3.577605 0.983437 1.547130 0.000000 2.816962 3.216116 3.521577 4.247449 3.312662 3.074330 4.238401 4.748626 4.074521 3.716012 4.993015 3.458165 2.810593 3.486350 4.497068 4.585937 3.538259 3.089570 5.724114 6.128509 5.127579 0.000000 3.197606 3.691185 3.940387 3.651278 2.403862 2.407109 4.748833 5.095430 3.784193 3.349407 5.591954 3.348811 1.836716 2.524410 3.776699 3.966956 3.077907 2.886300 5.797802 6.140369 5.084491 0.977757 0.000000 1.856029 2.362567 2.548678 4.504108 3.728216 2.835199 3.647181 4.179083 3.976801 3.481059 4.396034 3.438962 3.164194 3.881572 4.898788 5.126470 3.068178 2.410012 5.248070 5.555723 4.754256 0.977190 1.548567 0.000000 3.607183 3.190972 4.497259 3.541446 4.144734 4.141735 2.829020 3.105518 2.780115 3.113112 3.543523 1.798186 4.291572 5.208535 4.189397 4.063865 4.183651 3.854177 3.929018 4.678934 3.413119 2.806569 3.170194 2.937926 0.000000 3.133192 2.508159 3.950664 4.153337 4.784224 4.325964 1.874368 2.270019 2.992818 3.221337 2.568800 2.113098 4.827347 5.764568 4.903890 4.895923 4.167373 3.680264 3.412596 4.142159 3.108371 3.127466 3.615329 2.959326 0.976813 0.000000 3.162228 2.998006 4.045546 3.580410 3.648203 3.627303 3.188985 3.596990 3.066655 3.132626 3.948471 2.172288 3.618878 4.496480 4.090384 4.019014 3.822557 3.440366 4.517510 5.144926 3.946280 1.833127 2.267249 2.090002 0.981675 1.546383 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:-1.1936,2.0726,-.8293;-1.9019,1.5582,-.3819;-1.632,2.79,-1.3022;1.8587,-1.966,.3083;3.0107,-.226,-.0864;1.4455,.5007,-1.5594;-2.9056,.4139,.5409;-2.9305,-.4678,.1005;.0993,-1.7145,-.0723;.2511,-1.0564,-.79;-3.8096,.6107,.8148;-.1005,-1.1605,.7181;2.9024,.6945,-.4202;3.7789,.997,-.6864;2.8321,-1.9195,.4395;2.9595,-1.9778,1.3946;.5988,.2521,-1.9795;-.0414,.9231,-1.6671;-2.613,-2.0611,-.6076;-2.7417,-2.0449,-1.5642;-1.638,-2.0503,-.48;.9451,2.1234,1.0034;1.673,1.6738,.5301;.2451,2.2391,.3315;-.5435,-.0201,2.036;-1.4222,.1895,1.6645;.0201,.7375,1.7677; 0.9031054 0.6082010 0.5032015 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= 1.58D-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 -688.329304495710 -688.329304496 1 6.859574154188e+02 -2.845034604071e+03 8.618185839333e+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 7.7897 159.16 0.0137 0.000 45 46 0.68854 -688.043037328 2 Singlet-A 7.8475 157.99 0.0717 0.000 44 46 0.68802 3 Singlet-A 7.9335 156.28 0.0795 0.000 42 46 0.34178 43 46 0.59442 4 Singlet-A 7.9413 156.13 0.0538 0.000 42 46 0.59520 43 46 -0.34613 5 Singlet-A 8.0814 153.42 0.0036 0.000 38 47 0.10986 40 46 0.54319 41 46 0.37360 6 Singlet-A 8.1118 152.84 0.0966 0.000 39 46 0.11649 40 46 -0.36857 40 47 -0.13414 41 46 0.51467 42 47 -0.11177 7 Singlet-A 8.1692 151.77 0.0101 0.000 39 46 0.63443 40 46 0.10864 41 47 -0.18048 8 Singlet-A 8.2120 150.98 0.1404 0.000 37 46 -0.15999 37 47 0.14234 38 46 0.61961 39 47 -0.11944 40 47 0.11172 41 46 0.12937 9 Singlet-A 8.2900 149.56 0.1622 0.000 37 46 0.63966 38 46 0.14054 38 47 0.15241 10 Singlet-A 8.6789 142.86 0.0013 0.000 45 47 0.69553 11 Singlet-A 8.7507 141.68 0.0005 0.000 44 47 0.69232 12 Singlet-A 8.8258 140.48 0.0016 0.000 41 46 0.11340 42 47 0.17582 43 47 0.65132 13 Singlet-A 8.8345 140.34 0.0161 0.000 41 46 0.14513 42 47 0.62321 43 47 -0.21559 14 Singlet-A 8.9556 138.44 0.0073 0.000 39 46 0.15921 40 46 0.14838 40 47 -0.21530 41 47 0.52834 42 46 0.10060 42 47 0.13061 42 48 0.15461 15 Singlet-A 8.9910 137.90 0.0032 0.000 38 46 -0.19690 38 47 0.18301 39 47 -0.16476 40 47 0.52347 41 47 0.18315 16 Singlet-A 9.0184 137.48 0.0063 0.000 45 48 0.66607 17 Singlet-A 9.0472 137.04 0.0467 0.000 38 47 -0.21944 39 47 0.49151 40 47 0.22756 41 46 0.16822 41 48 0.17249 44 48 -0.13092 18 Singlet-A 9.0749 136.62 0.0249 0.000 38 47 0.47525 39 47 0.16059 40 46 -0.13361 40 47 -0.13320 41 47 -0.10287 41 48 0.12028 42 48 0.20599 44 48 -0.23370 19 Singlet-A 9.1010 136.23 0.0070 0.000 38 47 0.15583 39 47 0.15758 42 48 0.10477 43 48 -0.11704 44 48 0.61521 20 Singlet-A 9.1566 135.40 0.0279 0.000 38 47 -0.18495 39 47 -0.14266 41 47 -0.18662 42 48 0.59439 PT4186.300S Fri Sep 30 14:01:28 2022 -19.13082 -19.13022 -19.12908 -19.12563 -19.12521 -19.11789 -19.11386 -19.11335 -19.11308 -1.02950 -1.02319 -1.01853 -1.01158 -1.00876 -1.00762 -1.00272 -0.99327 -0.98904 -0.54807 -0.54333 -0.54033 -0.53059 -0.52874 -0.52472 -0.52434 -0.52016 -0.51983 -0.44569 -0.42599 -0.41232 -0.41026 -0.40440 -0.39310 -0.39001 -0.38496 -0.36819 -0.33256 -0.32970 -0.32811 -0.32578 -0.32482 -0.31790 -0.31770 -0.31509 -0.31199 0.00550 0.03341 0.04733 0.06131 0.07145 0.07783 0.09075 0.10726 0.11002 0.11215 0.12606 0.13517 0.14345 0.14617 0.15389 0.15628 0.16192 0.17389 0.17562 0.17817 0.18179 0.19463 0.19673 0.20764 0.21055 0.21672 0.22371 0.22483 0.23069 0.24882 0.25062 0.25132 0.25940 0.26509 0.26955 0.27152 0.27428 0.27905 0.28063 0.28581 0.28850 0.29247 0.29672 0.31174 0.32202 0.35807 0.38411 0.40677 0.43803 0.44535 0.45894 0.47456 0.49603 0.49982 0.51113 0.51544 0.52418 0.53393 0.54723 0.56386 0.57883 0.58282 0.59199 0.59385 0.61280 0.62268 0.62823 0.64328 0.65806 0.67436 0.68745 0.69167 0.91529 0.93642 0.94644 0.95492 0.96192 0.96914 0.99336 1.00232 1.02503 1.03402 1.03707 1.04054 1.04771 1.05243 1.05817 1.07028 1.07292 1.07662 1.08043 1.08878 1.09761 1.10179 1.11525 1.11855 1.13035 1.14313 1.21758 1.23030 1.25045 1.25218 1.26088 1.28143 1.28942 1.30097 1.31104 1.31522 1.33795 1.34051 1.34861 1.36901 1.38164 1.39981 1.41785 1.42182 1.43680 1.45822 1.46734 1.48299 1.50291 1.51074 1.52880 1.54625 1.56052 1.57051 1.57439 1.58163 1.62155 1.63938 1.64449 1.66489 1.67634 1.69012 1.69900 1.72189 1.73142 1.74490 1.76125 1.76850 1.78829 1.79889 1.81986 1.83655 2.02235 2.02449 2.05105 2.06588 2.07203 2.14986 2.20900 2.23660 2.29267 2.32414 2.34741 2.35230 2.36286 2.37429 2.37462 2.43474 2.46140 2.51665 2.52726 2.53266 2.55541 2.59647 2.60611 2.67451 2.69752 2.71584 2.71617 2.72828 2.73548 2.74341 2.76009 2.78600 2.80370 2.82326 2.83669 2.86739 3.06156 3.07066 3.08097 3.09011 3.09985 3.11030 3.11822 3.12345 3.13154 3.14215 3.14627 3.16221 3.16639 3.17886 3.18940 3.20297 3.20927 3.21172 3.30095 3.31075 3.31802 3.32235 3.33133 3.33479 3.35280 3.36535 3.38829 3.69318 3.70347 3.71323 3.71539 3.71866 3.73200 3.73726 3.76780 3.82091 3.90708 3.91144 3.91654 3.92406 3.92816 3.93341 3.94413 3.95233 3.95894 4.99831 5.00813 5.00955 5.01307 5.02409 5.02546 5.05366 5.07663 5.23055 5.33954 5.38354 5.39535 5.41708 5.43369 5.45476 5.48112 5.50628 5.51289 5.65223 5.65623 5.66251 5.66433 5.67367 5.68949 5.75053 5.77341 5.80449 49.86898 49.88652 49.90708 49.91191 49.92106 49.92592 49.94884 49.95358 49.99434 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 -0.752610 0.399665 0.359923 0.419892 0.414475 0.365204 -0.755969 0.415084 -0.828861 0.400487 0.355500 0.402100 -0.770001 0.355762 -0.736429 0.318872 -0.741385 0.379399 -0.737645 0.318829 0.421087 -0.747911 0.392504 0.369727 -0.748202 0.360928 0.369574 -0.00000 -3.0312 3.4803 -2.6565 5.3251 -35.3880 -69.6001 -71.0387 -7.0455 7.1277 -8.2472 23.2876 -10.9245 -12.3631 -7.0455 7.1277 -8.2472 -16.6795 34.2101 -10.4611 -21.5152 51.5932 -1.7886 -9.0503 -12.5181 -25.4165 -23.0494 -1019.6917 -968.8080 -618.5836 2.8072 -21.9532 -82.8301 -84.1518 65.0880 -10.4424 -431.1331 -254.7050 -200.7012 -32.5313 39.3564 -19.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293045 RMSD=1.492e-09 PG=C01 [X(H18O9)] 0 2.2744978701 -1.1108052543 -0.1757662723 0 2.4899818767 -0.1582083497 -0.0642727069 0 3.0985028829 -1.553106926 -0.4123818915 0 -2.6732408594 0.4512829281 -0.151322698 0 -2.5237374943 -1.6173558939 0.3055448612 0 -0.68985943 -1.7977863433 -1.018078797 0 2.5198016657 1.6009917056 0.2053515278 0 2.063588767 2.0777078059 -0.5271664446 0 -1.0783866109 1.1456823873 -0.6785252415 0 -0.7360173802 0.3088383312 -1.0705201992 0 3.3306030685 2.0903812997 0.3898401768 0 -0.6727335721 1.1695133663 0.2195350252 0 -1.8579673113 -2.3432029638 0.3220935598 0 -2.3521168796 -3.1716974669 0.3244722026 0 -3.4375233966 -0.0966347333 0.1359952316 0 -3.6728286464 0.2396646879 1.009692321 0 -0.1165178596 -1.2900131901 -1.6252018711 0 0.7599654083 -1.2788867384 -1.190098905 0 0.940430481 2.7625752399 -1.7146671139 0 1.1519688912 2.4566120745 -2.605395225 0 0.1540738922 2.2379216054 -1.4435033445 0 0.4048757529 -1.6820483449 1.8524027135 0 -0.3940859986 -1.9649646627 1.3649328887 0 1.1025777557 -1.6177761825 1.1712410144 0 0.2196534323 1.1174601579 1.7797941406 0 1.0847343082 1.3340399455 1.3811811042 0 0.2451800207 0.1434921327 1.8998768526 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,-1.1108,-.1758;2.49,-.1582,-.0643;3.0985,-1.5531,-.4124;-2.6732,.4513,-.1513;-2.5237,-1.6174,.3055;-.6899,-1.7978,-1.0181;2.5198,1.601,.2054;2.0636,2.0777,-.5272;-1.0784,1.1457,-.6785;-.736,.3088,-1.0705;3.3306,2.0904,.3898;-.6727,1.1695,.2195;-1.858,-2.3432,.3221;-2.3521,-3.1717,.3245;-3.4375,-.0966,.136;-3.6728,.2397,1.0097;-.1165,-1.29,-1.6252;.76,-1.2789,-1.1901;.9404,2.7626,-1.7147;1.152,2.4566,-2.6054;.1541,2.2379,-1.4435;.4049,-1.682,1.8524;-.3941,-1.965,1.3649;1.1026,-1.6178,1.1712;.2197,1.1175,1.7798;1.0847,1.334,1.3812;.2452,.1435,1.8999; 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 CONF49 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 45 608.9462326814 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) -0.0266224683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983008 0.000000 0.964677 1.561160 0.000000 5.188529 5.199801 6.115452 0.000000 4.848847 5.234812 5.668257 2.123757 0.000000 3.157348 3.702614 3.844272 3.121439 2.268842 0.000000 2.749412 1.779992 3.265705 5.330735 5.983735 4.832225 0.000000 3.214744 2.322801 3.777173 5.022357 5.948989 4.779323 0.985886 0.000000 4.072633 3.848466 4.980030 1.817606 3.269834 2.988354 3.733029 3.280791 0.000000 3.446618 3.411413 4.313181 2.148965 2.966433 2.107783 3.727984 3.355879 0.985487 0.000000 3.418021 2.443157 3.737972 6.247051 6.930204 5.767513 0.964851 1.564093 4.633902 4.673751 0.000000 3.747304 3.441825 4.694061 2.157642 3.346678 3.215097 3.221592 2.978228 0.985715 1.552098 4.111412 0.000000 4.340960 4.881408 5.072505 2.949228 0.985078 1.859574 5.893654 5.970284 3.712318 3.198667 6.825139 3.708702 0.000000 5.089507 5.716481 5.733415 3.668172 1.563902 2.540310 6.821169 6.912308 4.611742 4.083125 7.745131 4.655905 0.964672 0.000000 5.809727 5.931207 6.718755 0.983307 1.782230 3.431539 6.194874 5.952292 2.787888 2.986339 7.117233 3.042067 2.752580 3.266442 0.000000 6.212872 6.268328 7.147535 1.546581 2.294506 4.142604 6.391310 6.216657 3.225225 3.599574 7.270311 3.238756 3.230746 3.721720 0.965304 0.000000 2.801774 3.242117 3.446231 3.426553 3.103167 0.977319 4.319608 4.159338 2.784601 1.802159 5.231644 3.124372 2.816703 3.512815 3.943988 4.682940 0.000000 1.830555 2.348694 2.479677 3.982392 3.624116 1.549464 3.652123 3.661371 3.085414 2.184750 4.522870 3.167705 3.205163 3.944834 4.557977 5.176364 0.978602 0.000000 4.376189 3.695387 4.997833 4.565604 5.938477 4.892850 2.744114 1.772198 2.786316 3.040761 3.254800 2.980148 6.168338 7.086223 5.546757 5.921940 4.189107 4.079357 0.000000 4.459780 3.883924 4.967509 4.967499 6.211409 4.900185 3.240887 2.300794 3.225810 3.245499 3.721828 3.600888 6.377157 7.248490 5.924334 6.423580 4.075173 4.013811 0.965276 0.000000 4.161409 3.619417 4.909661 3.585459 5.009292 4.144894 2.953146 2.124050 1.815802 2.157021 3.670593 2.142616 5.305878 6.218578 4.565582 4.965519 3.542959 3.577605 0.983437 1.547130 0.000000 2.816962 3.216116 3.521577 4.247449 3.312662 3.074330 4.238401 4.748626 4.074521 3.716012 4.993015 3.458165 2.810593 3.486350 4.497068 4.585937 3.538259 3.089570 5.724114 6.128509 5.127579 0.000000 3.197606 3.691185 3.940387 3.651278 2.403862 2.407109 4.748833 5.095430 3.784193 3.349407 5.591954 3.348811 1.836716 2.524410 3.776699 3.966956 3.077907 2.886300 5.797802 6.140369 5.084491 0.977757 0.000000 1.856029 2.362567 2.548678 4.504108 3.728216 2.835199 3.647181 4.179083 3.976801 3.481059 4.396034 3.438962 3.164194 3.881572 4.898788 5.126470 3.068178 2.410012 5.248070 5.555723 4.754256 0.977190 1.548567 0.000000 3.607183 3.190972 4.497259 3.541446 4.144734 4.141735 2.829020 3.105518 2.780115 3.113112 3.543523 1.798186 4.291572 5.208535 4.189397 4.063865 4.183651 3.854177 3.929018 4.678934 3.413119 2.806569 3.170194 2.937926 0.000000 3.133192 2.508159 3.950664 4.153337 4.784224 4.325964 1.874368 2.270019 2.992818 3.221337 2.568800 2.113098 4.827347 5.764568 4.903890 4.895923 4.167373 3.680264 3.412596 4.142159 3.108371 3.127466 3.615329 2.959326 0.976813 0.000000 3.162228 2.998006 4.045546 3.580410 3.648203 3.627303 3.188985 3.596990 3.066655 3.132626 3.948471 2.172288 3.618878 4.496480 4.090384 4.019014 3.822557 3.440366 4.517510 5.144926 3.946280 1.833127 2.267249 2.090002 0.981675 1.546383 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:-1.1936,2.0726,-.8293;-1.9019,1.5582,-.3819;-1.632,2.79,-1.3022;1.8587,-1.966,.3083;3.0107,-.226,-.0864;1.4455,.5007,-1.5594;-2.9056,.4139,.5409;-2.9305,-.4678,.1005;.0993,-1.7145,-.0723;.2511,-1.0564,-.79;-3.8096,.6107,.8148;-.1005,-1.1605,.7181;2.9024,.6945,-.4202;3.7789,.997,-.6864;2.8321,-1.9195,.4395;2.9595,-1.9778,1.3946;.5988,.2521,-1.9795;-.0414,.9231,-1.6671;-2.613,-2.0611,-.6076;-2.7417,-2.0449,-1.5642;-1.638,-2.0503,-.48;.9451,2.1234,1.0034;1.673,1.6738,.5301;.2451,2.2391,.3315;-.5435,-.0201,2.036;-1.4222,.1895,1.6645;.0201,.7375,1.7677; 0.9031054 0.6082010 0.5032015 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= 9.20D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336312990933 -688.353688255442 -0.017375264509 -688.353764901147 -0.000076645705 -688.353779631776 -0.000014730629 -688.353787354576 -0.000007722800 -688.353787408954 -0.000000054379 -688.353787429708 -0.000000020754 -688.353787430003 -0.000000000295 -688.353787430 8 6.858943398297e+02 -2.845246716629e+03 8.620692891457e+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. PT1131.300S Fri Sep 30 14:03:51 2022 -19.13054 -19.13003 -19.12878 -19.12541 -19.12501 -19.11740 -19.11374 -19.11310 -19.11303 -1.02854 -1.02226 -1.01756 -1.01057 -1.00766 -1.00647 -1.00160 -0.99216 -0.98777 -0.54706 -0.54228 -0.53934 -0.52946 -0.52761 -0.52356 -0.52311 -0.51899 -0.51863 -0.44576 -0.42595 -0.41242 -0.41026 -0.40459 -0.39322 -0.39027 -0.38503 -0.36839 -0.33286 -0.32998 -0.32831 -0.32603 -0.32506 -0.31797 -0.31784 -0.31525 -0.31218 0.00446 0.03171 0.04590 0.05956 0.06939 0.07620 0.08937 0.10606 0.10922 0.11109 0.12507 0.13391 0.14154 0.14459 0.15227 0.15429 0.16025 0.17205 0.17425 0.17589 0.17950 0.19287 0.19464 0.20266 0.20833 0.21272 0.21929 0.22051 0.22549 0.24535 0.24593 0.24886 0.25683 0.26096 0.26471 0.26949 0.27168 0.27654 0.27770 0.28217 0.28474 0.28831 0.29215 0.30084 0.30773 0.33921 0.37257 0.37409 0.42160 0.42925 0.44274 0.45519 0.46779 0.47310 0.48750 0.49168 0.49877 0.50893 0.51863 0.52748 0.53134 0.54812 0.55461 0.55730 0.56161 0.56600 0.57021 0.57271 0.58161 0.59990 0.60927 0.61570 0.63980 0.65942 0.66477 0.66870 0.68615 0.69819 0.70256 0.70337 0.71406 0.72024 0.72380 0.73144 0.75599 0.76149 0.76594 0.78018 0.79051 0.80536 0.82312 0.83864 0.85000 0.85649 0.85879 0.87360 0.87668 0.87899 0.88403 0.89046 0.89715 0.90548 0.91983 0.92768 0.93448 0.94156 0.95027 0.96293 0.96683 0.96840 0.97685 0.99041 0.99964 1.00503 1.01019 1.01707 1.02297 1.02671 1.03263 1.03774 1.04614 1.04951 1.06064 1.06468 1.06739 1.08752 1.08988 1.10131 1.10705 1.11456 1.12036 1.13605 1.14406 1.15460 1.16327 1.17161 1.17430 1.18961 1.21171 1.22020 1.22650 1.23964 1.24535 1.25401 1.26533 1.27372 1.27818 1.29385 1.30026 1.31718 1.32410 1.34052 1.36354 1.36795 1.37563 1.38626 1.38873 1.39572 1.40423 1.42154 1.43019 1.44288 1.44622 1.48036 1.49520 1.52028 1.52931 1.54172 1.54756 1.55480 1.56069 1.58053 1.58903 1.59281 1.60962 1.63914 1.64563 1.66431 1.70289 1.71406 1.74121 1.75860 1.77748 1.79348 1.84525 1.86009 1.88241 1.90827 1.92606 1.97359 1.99596 2.01386 2.02524 2.04843 2.07449 2.09977 2.13370 2.20849 2.21852 2.22703 2.25097 2.26740 2.30847 2.32178 2.33302 2.34244 2.37545 2.71023 2.71440 2.72137 2.73149 2.74166 2.75373 2.76160 2.77788 2.78780 2.81742 2.83491 2.84034 2.85390 2.92506 2.93132 2.95518 2.99555 3.05278 3.11029 3.12135 3.13481 3.15092 3.16079 3.18610 3.20106 3.20753 3.23023 3.25028 3.25987 3.28585 3.28923 3.30783 3.30974 3.32049 3.34809 3.36332 3.36965 3.38584 3.39588 3.40255 3.40924 3.41579 3.42707 3.43617 3.44949 3.45650 3.45861 3.46850 3.48694 3.48873 3.49402 3.50548 3.51500 3.51864 3.53004 3.54551 3.55423 3.56620 3.57926 3.58698 3.61114 3.61904 3.80001 3.81738 3.82258 3.84340 3.85077 3.86945 3.88833 3.93919 3.96758 3.98115 4.00508 4.01711 4.02464 4.04220 4.04698 4.12355 4.12840 4.14095 4.15364 4.17850 4.18535 4.19835 4.20881 4.21412 4.22778 4.24278 4.25188 4.26046 4.31303 4.34153 4.34612 4.36765 4.37791 4.40089 4.41040 4.41822 4.43301 4.64012 4.64468 4.65043 4.65373 4.65965 4.67418 4.76154 4.80402 4.80524 4.82043 4.84399 4.86512 4.86833 4.87306 4.91348 4.92461 4.92668 4.94914 5.02988 5.03842 5.04161 5.04969 5.05728 5.06340 5.14061 5.16623 5.17078 5.17963 5.18080 5.19106 5.20480 5.22835 5.24974 5.25633 5.26062 5.27006 5.27954 5.29790 5.30539 5.31132 5.32644 5.32934 5.34511 5.34757 5.35422 5.35663 5.36368 5.37749 5.38376 5.38608 5.40119 5.40925 5.43703 5.44319 5.45508 5.46280 5.46641 5.47760 5.48398 5.51028 5.53281 5.55171 5.56004 5.56989 5.58533 5.58909 5.59357 5.61040 5.61300 5.61665 5.63538 5.63721 5.65076 5.65681 5.69707 5.71292 5.72226 5.73405 5.75112 5.77591 5.78096 5.79316 5.80571 5.83761 5.84393 5.87813 5.90584 5.93344 5.96647 5.97728 6.92599 6.94280 6.96389 6.97062 6.98434 6.99288 6.99972 7.00930 7.03002 7.03066 7.03602 7.04017 7.05098 7.07998 7.10283 7.10607 7.12643 7.16605 14.36364 14.36733 14.37286 14.37358 14.37720 14.37804 14.38144 14.39168 14.39454 14.39823 14.40388 14.40710 14.41001 14.41902 14.42957 14.43702 14.44346 14.45035 14.45640 14.46442 14.47137 14.47681 14.48245 14.49193 14.50738 14.51780 14.53543 14.67021 14.67464 14.68443 14.68781 14.69015 14.70992 14.71369 14.71705 14.80542 15.06141 15.06510 15.06802 15.07028 15.07228 15.07408 15.08258 15.08585 15.09136 50.01329 50.02187 50.02974 50.03767 50.04742 50.05874 50.07085 50.09839 50.10165 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 -0.727977 0.430948 0.313753 0.486227 0.460348 0.393680 -0.739448 0.464481 -0.886123 0.443703 0.308098 0.438454 -0.744083 0.306345 -0.788886 0.291681 -0.811021 0.400875 -0.788344 0.291188 0.484452 -0.823939 0.413436 0.403736 -0.802810 0.377869 0.403358 -0.00000 -2.9488 3.2856 -2.5493 5.0980 -35.0422 -68.6640 -70.0471 -6.8473 6.8170 -7.9337 22.8756 -10.7462 -12.1293 -6.8473 6.8170 -7.9337 -15.9956 33.2701 -10.0153 -21.0866 49.2719 -1.6781 -8.6332 -12.2751 -24.5116 -21.9205 -1012.0160 -960.0316 -607.8499 2.8975 -24.1608 -80.5147 -81.3799 64.0852 -9.8545 -423.8486 -254.7685 -199.4776 -31.2828 38.5704 -18.8139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Single Point 9Agua-solo CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3537874 RMSD=7.580e-09 Dipole=1.7962878,-0.6400953,-0.6216936 Quadrupole=14.3555188,-2.9615548,-11.3939641,7.4327402,-8.7133876,-0.3054948 PG=C01 [X(H18O9)] 0 2.2744978701 -1.1108052543 -0.1757662723 0 2.4899818767 -0.1582083497 -0.0642727069 0 3.0985028829 -1.553106926 -0.4123818915 0 -2.6732408594 0.4512829281 -0.151322698 0 -2.5237374943 -1.6173558939 0.3055448612 0 -0.68985943 -1.7977863433 -1.018078797 0 2.5198016657 1.6009917056 0.2053515278 0 2.063588767 2.0777078059 -0.5271664446 0 -1.0783866109 1.1456823873 -0.6785252415 0 -0.7360173802 0.3088383312 -1.0705201992 0 3.3306030685 2.0903812997 0.3898401768 0 -0.6727335721 1.1695133663 0.2195350252 0 -1.8579673113 -2.3432029638 0.3220935598 0 -2.3521168796 -3.1716974669 0.3244722026 0 -3.4375233966 -0.0966347333 0.1359952316 0 -3.6728286464 0.2396646879 1.009692321 0 -0.1165178596 -1.2900131901 -1.6252018711 0 0.7599654083 -1.2788867384 -1.190098905 0 0.940430481 2.7625752399 -1.7146671139 0 1.1519688912 2.4566120745 -2.605395225 0 0.1540738922 2.2379216054 -1.4435033445 0 0.4048757529 -1.6820483449 1.8524027135 0 -0.3940859986 -1.9649646627 1.3649328887 0 1.1025777557 -1.6177761825 1.1712410144 0 0.2196534323 1.1174601579 1.7797941406 0 1.0847343082 1.3340399455 1.3811811042 0 0.2451800207 0.1434921327 1.8998768526