Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 9Agua-BF3 CONF13 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8409,-1.8098,-.071;-.124,-2.7942,-.2922;.679,-1.2905,1.2158;2.1164,-2.3331,-.2188;.6628,-.7435,-1.1076;-.1869,-.1132,-1.0576;1.4858,-.1412,-1.2684;-2.5356,1.8534,1.6996;2.3163,3.5747,.1836;-2.2007,-2.2954,-.817;2.6195,.8033,-1.4979;2.3738,1.599,-.9638;-1.2949,.7771,-1.0645;-.9887,1.6427,-1.4399;3.392,.4279,-1.06;-1.5186,.9707,-.1218;1.7077,2.8715,-.0652;1.3754,2.4726,.782;-1.8332,1.2154,1.5372;-2.1953,.326,1.7866;-2.9848,-1.7399,-.7438;-2.6812,-.8789,-1.061;-.3214,3.1407,-1.8912;.4064,3.1637,-1.2353;.1216,2.9824,-2.7309;-2.7296,-1.2541,1.9667;-2.8822,-1.4726,1.0218;-1.9247,-1.7322,2.1926;.792,1.7047,2.1399;-.166,1.5712,1.9804;1.1628,.8181,2.0735; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212115/Gau-8509.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212115/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF13 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 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -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 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3961 1.397 1.3865 1.4978 1.0591 1.0324 1.4214 1.4933 0.9627 0.9627 0.9637 0.9893 0.9641 1.6943 0.9919 0.9881 1.7008 1.7062 0.9937 1.7742 1.6655 0.9921 1.7614 1.6777 0.9666 1.7886 0.9799 0.9625 0.9817 0.963 0.9804 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 109.1458 110.6536 108.0675 110.1884 111.047 107.7137 119.1045 115.3577 107.4399 103.723 106.9946 105.4886 107.9249 107.1328 105.0748 115.9206 106.5172 120.9179 106.3884 93.5703 112.5321 113.1825 106.5799 120.9507 100.5531 95.6888 117.5962 103.467 96.5724 99.9524 97.7308 105.5019 104.2355 98.9618 103.0955 104.1917 105.809 103.4884 103.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 19 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 30 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 14 3 7 1 1 1 1 1 1 9 14 3 7 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4719 174.5171 175.8995 176.0107 175.9666 172.9408 169.2535 174.4989 173.88 176.5267 179.5026 187.035 187.1859 180.0591 180.928 185.7506 181.3888 175.3483 177.5804 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 30 8 20 30 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 31 18 31 18 31 20 28 20 28 70.4344 -159.5179 -49.2469 80.8008 -169.9833 -39.9356 -98.6294 12.5325 36.0936 147.2555 148.4864 35.8582 14.5497 -98.0785 164.0109 44.8277 -68.968 52.5673 -66.6159 179.5884 176.2601 -70.3101 48.8256 62.0663 175.496 -65.3682 -52.047 54.4206 59.7141 166.1817 -168.9092 84.7947 68.4698 -37.8262 -39.3979 -145.694 137.6284 -114.1003 -98.0698 10.2015 1.6632 109.9345 99.926 -154.0747 -16.9342 89.0651 -116.0105 -10.0112 -87.0227 165.9957 33.707 -73.2746 137.4903 30.5087 105.604 0.9206 1.1153 -103.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1088.9104345059 31 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= 394 RedAO= T EigKep= 1.28D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00216 0.00241 0.00301 0.00348 0.00418 0.00452 0.00478 0.00665 0.00825 0.00911 0.01195 0.01256 0.01517 0.01665 0.02150 0.02378 0.02447 0.03033 0.03198 0.03501 0.03653 0.03982 0.04069 0.04166 0.04385 0.04435 0.04907 0.05171 0.05445 0.05587 0.05839 0.05926 0.06101 0.06453 0.06570 0.06678 0.06993 0.07191 0.07562 0.07673 0.07993 0.08065 0.08196 0.08319 0.08539 0.08728 0.09353 0.09897 0.10193 0.10247 0.11189 0.11775 0.12116 0.12648 0.13106 0.14543 0.15920 0.17098 0.23252 0.23843 0.25287 0.30146 0.33854 0.39019 0.40444 0.45546 0.45715 0.46587 0.47852 0.48156 0.48520 0.49288 0.49925 0.50693 0.51039 0.52454 0.54373 0.54673 0.54806 0.54898 0.54926 0.54945 0.55744 0.61198 0.73777 0.96069 -3.11520490e-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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65549 2.68772 2.63083 2.81641 1.95062 1.94279 2.86330 2.87376 1.82323 1.82352 1.83137 1.86703 1.82619 3.27022 1.86651 1.85945 3.31650 3.35466 1.87230 3.38592 3.25207 1.86368 3.41209 3.35474 1.83998 3.52012 1.85553 1.82421 1.85345 1.83181 1.85133 1.83201 1.89991 1.94185 1.89368 1.92042 1.92045 1.88739 2.05403 2.01385 1.90650 1.81128 1.89987 1.84757 1.82900 1.94737 1.84601 2.08940 1.86565 2.12869 1.77832 1.60347 1.96472 2.12907 1.87094 2.28290 1.71034 1.50866 1.86907 1.80671 1.61023 1.68893 1.70433 1.91277 1.83570 1.71309 1.70035 1.80449 1.87580 1.87392 1.80476 3.14131 3.09667 2.98712 3.02708 3.02132 3.01534 2.84719 2.99427 2.95985 2.92275 3.04718 3.16951 3.30340 3.27306 3.21137 3.16738 3.19199 3.07380 3.05190 3.13602 1.28350 -2.70703 -0.79339 1.49927 -2.89140 -0.59875 -1.81659 0.15054 0.54975 2.51689 2.73349 0.74210 0.36342 -1.62797 2.82207 0.75897 -1.20874 0.85155 -1.21155 3.10392 -3.11986 -1.11303 0.75150 1.17473 -3.10162 -1.23710 -0.90786 0.97595 1.10638 2.99019 -2.74350 1.60009 1.30430 -0.63530 -0.49324 -2.43283 2.03731 -2.33461 -2.04206 -0.13079 -0.38371 1.52756 1.68694 -2.78558 -0.51115 1.29952 -2.01490 -0.20424 -1.48918 2.86810 0.77810 -1.14781 2.46460 0.53870 2.16911 0.45618 0.36164 -1.35130 -0.00001 -0.00003 0.00011 -0.00004 -0.00004 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00005 -0.00004 -0.00003 -0.00013 0.00003 0.00009 0.00013 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00023 -0.00001 -0.00005 0.00015 0.00029 -0.00006 0.00034 0.00038 0.00002 0.00017 -0.00013 -0.00005 0.00024 -0.00006 -0.00002 -0.00010 -0.00005 -0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00007 0.00008 -0.00002 0.00008 -0.00021 -0.00001 -0.00033 0.00004 0.00003 -0.00034 0.00021 -0.00010 -0.00002 -0.00004 0.00004 0.00055 -0.00022 -0.00024 0.00019 -0.00011 0.00018 -0.00026 0.00016 -0.00026 -0.00002 -0.00041 -0.00016 0.00018 0.00002 0.00005 0.00033 0.00061 0.00012 0.00023 -0.00031 -0.00003 0.00054 0.00006 0.00006 -0.00020 -0.00022 -0.00021 -0.00040 -0.00001 0.00069 -0.00017 -0.00017 0.00011 -0.00018 -0.00016 -0.00026 -0.00013 -0.00043 -0.00014 -0.00033 -0.00011 0.00012 -0.00005 0.00009 -0.00007 0.00015 -0.00002 -0.00011 -0.00020 -0.00015 -0.00024 -0.00011 -0.00001 -0.00012 -0.00003 0.00004 -0.00031 -0.00007 0.00014 -0.00021 0.00003 -0.00002 -0.00023 -0.00047 0.00044 0.00023 -0.00001 0.00030 0.00042 0.00037 0.00048 0.00018 0.00009 0.00034 0.00026 -0.00015 -0.00023 -0.00017 -0.00026 0.00004 -0.00005 -0.00009 -0.00017 0.00027 0.00046 0.00015 0.00034 0.00002 0.00021 -0.00050 -0.00015 0.00006 0.00041 -0.00016 0.00019 0.00015 -0.00055 0.00018 -0.00052 -0.00003 -0.00005 0.00017 0.00001 -0.00008 -0.00003 0.00022 0.00019 0.00003 0.00001 -0.00000 0.00002 0.00004 0.00014 0.00003 0.00001 -0.00038 -0.00004 0.00003 0.00011 -0.00006 0.00006 0.00020 -0.00037 0.00002 0.00006 0.00002 0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00008 0.00003 0.00004 -0.00018 0.00024 -0.00016 0.00010 0.00001 0.00002 0.00001 0.00037 -0.00028 -0.00008 0.00007 0.00000 0.00005 -0.00002 -0.00016 0.00003 0.00010 -0.00005 -0.00022 -0.00019 -0.00000 -0.00000 -0.00013 0.00011 -0.00008 -0.00015 -0.00002 0.00011 -0.00025 -0.00025 -0.00016 0.00007 0.00067 0.00023 -0.00011 0.00001 -0.00002 0.00020 0.00018 0.00007 -0.00031 -0.00003 0.00013 -0.00025 -0.00003 0.00004 0.00007 -0.00014 0.00001 -0.00019 -0.00005 -0.00024 -0.00004 -0.00023 0.00041 0.00025 0.00024 0.00009 -0.00046 -0.00059 -0.00012 -0.00025 -0.00028 -0.00050 -0.00041 -0.00024 -0.00046 -0.00036 0.00005 0.00007 0.00009 -0.00033 -0.00031 -0.00029 -0.00018 -0.00026 -0.00022 -0.00030 -0.00010 -0.00003 0.00013 0.00020 -0.00015 -0.00008 0.00029 0.00040 0.00046 0.00057 0.00035 0.00046 -0.00004 -0.00013 -0.00010 -0.00019 0.00007 -0.00002 0.00008 0.00007 -0.00002 -0.00003 -0.00008 -0.00009 0.00031 0.00023 0.00022 0.00013 0.00002 -0.00008 0.00014 -0.00012 -0.00005 0.00006 0.00034 0.00022 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00009 0.00001 -0.00004 -0.00024 0.00026 -0.00003 0.00045 0.00033 0.00007 0.00038 -0.00050 -0.00003 0.00031 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00007 0.00009 -0.00006 0.00006 -0.00025 -0.00009 -0.00030 0.00007 -0.00015 -0.00011 0.00005 0.00000 -0.00001 -0.00002 0.00005 0.00091 -0.00050 -0.00032 0.00026 -0.00010 0.00022 -0.00027 0.00000 -0.00023 0.00009 -0.00045 -0.00037 -0.00002 0.00001 0.00004 0.00020 0.00071 0.00004 0.00008 -0.00034 0.00008 0.00029 -0.00019 -0.00010 -0.00013 0.00046 0.00002 -0.00051 0.00000 0.00067 0.00003 0.00001 0.00018 -0.00049 -0.00018 -0.00013 -0.00038 -0.00046 -0.00011 -0.00026 -0.00025 0.00013 -0.00023 0.00004 -0.00032 0.00011 -0.00025 0.00030 0.00005 0.00009 -0.00016 -0.00057 -0.00060 -0.00025 -0.00028 -0.00024 -0.00082 -0.00048 -0.00009 -0.00067 -0.00034 0.00003 -0.00016 -0.00038 0.00011 -0.00008 -0.00030 0.00012 0.00016 0.00015 0.00019 0.00008 0.00006 0.00047 0.00046 -0.00030 -0.00031 0.00011 0.00014 0.00050 0.00052 0.00026 0.00029 0.00023 0.00034 0.00005 0.00016 0.00009 0.00020 -0.00041 -0.00007 0.00004 0.00038 -0.00025 0.00009 0.00046 -0.00032 0.00040 -0.00039 2.65551 2.68764 2.63097 2.81629 1.95057 1.94285 2.86364 2.87398 1.82324 1.82352 1.83134 1.86703 1.82619 3.27013 1.86653 1.85941 3.31627 3.35491 1.87227 3.38637 3.25240 1.86375 3.41247 3.35424 1.83995 3.52043 1.85549 1.82421 1.85341 1.83178 1.85130 1.83203 1.89993 1.94186 1.89369 1.92035 1.92054 1.88733 2.05408 2.01360 1.90641 1.81098 1.89995 1.84742 1.82889 1.94742 1.84601 2.08938 1.86563 2.12875 1.77923 1.60297 1.96440 2.12932 1.87083 2.28313 1.71006 1.50866 1.86884 1.80680 1.60977 1.68855 1.70431 1.91278 1.83574 1.71329 1.70106 1.80452 1.87588 1.87358 1.80484 3.14161 3.09648 2.98702 3.02696 3.02178 3.01536 2.84668 2.99427 2.96051 2.92278 3.04719 3.16969 3.30290 3.27288 3.21123 3.16700 3.19153 3.07369 3.05164 3.13577 1.28363 -2.70726 -0.79335 1.49895 -2.89129 -0.59900 -1.81629 0.15060 0.54985 2.51674 2.73292 0.74150 0.36318 -1.62824 2.82184 0.75815 -1.20922 0.85145 -1.21223 3.10359 -3.11983 -1.11318 0.75112 1.17484 -3.10170 -1.23740 -0.90773 0.97610 1.10654 2.99038 -2.74343 1.60015 1.30477 -0.63484 -0.49354 -2.43315 2.03742 -2.33447 -2.04156 -0.13026 -0.38345 1.52785 1.68717 -2.78525 -0.51110 1.29967 -2.01482 -0.20404 -1.48959 2.86803 0.77814 -1.14743 2.46436 0.53879 2.16958 0.45585 0.36204 -1.35169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.001695 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.506396e-07 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 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.4052 1.4223 1.3922 1.4904 1.0322 1.0281 1.5152 1.5207 0.9648 0.965 0.9691 0.988 0.9664 1.7305 0.9877 0.984 1.755 1.7752 0.9908 1.7918 1.7209 0.9862 1.8056 1.7753 0.9737 1.8628 0.9819 0.9653 0.9808 0.9694 0.9797 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 108.8568 111.26 108.4996 110.0318 110.0336 108.1397 117.6871 115.3848 109.2345 103.7787 108.8548 105.858 104.7939 111.576 105.7684 119.7136 106.8941 121.965 101.8901 91.8719 112.5704 121.9865 107.1968 130.8006 97.995 86.4397 107.0897 103.517 92.2591 96.7684 97.6506 109.5935 105.1777 98.1527 97.4226 103.3895 107.4755 107.3677 103.405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 9 14 3 7 1 1 1 1 1 1 9 14 3 7 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.426 171.1495 173.4391 173.1091 172.7661 163.1318 171.5591 169.5867 167.461 174.5905 181.5994 189.2707 187.5328 183.9977 181.4778 182.8874 176.1159 174.8608 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 8 16 16 20 20 10 10 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 30 8 20 30 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 31 18 31 18 31 20 28 20 73.5394 -155.1011 -45.4579 85.9016 -165.6653 -34.3058 -104.0832 8.6256 31.4986 144.2074 156.6175 42.5193 20.8225 -93.2756 161.693 43.4859 -69.2555 48.7901 -69.417 177.8417 -178.7547 -63.7717 43.0577 67.307 -177.71 -70.8805 -52.0163 55.9177 63.3912 171.3251 -157.1911 91.6784 74.7307 -36.3998 -28.2606 -139.391 116.729 -133.763 -117.0014 -7.4934 -21.9852 87.5227 96.6544 -159.6021 -29.2866 74.4569 -115.4455 -11.7021 -85.3237 164.3301 44.5818 -65.7645 141.2114 30.8651 124.281 26.137 20.7204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0341259542 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8409,-1.8098,-.071;-.124,-2.7942,-.2922;.679,-1.2905,1.2158;2.1164,-2.3331,-.2188;.6628,-.7435,-1.1076;-.1869,-.1132,-1.0576;1.4858,-.1412,-1.2684;-2.5356,1.8534,1.6996;2.3163,3.5747,.1836;-2.2007,-2.2954,-.817;2.6195,.8033,-1.4979;2.3738,1.599,-.9638;-1.2949,.7771,-1.0645;-.9887,1.6427,-1.4399;3.392,.4279,-1.06;-1.5186,.9707,-.1218;1.7077,2.8715,-.0652;1.3754,2.4726,.782;-1.8332,1.2154,1.5372;-2.1953,.326,1.7866;-2.9848,-1.7399,-.7438;-2.6812,-.8788,-1.061;-.3214,3.1407,-1.8912;.4064,3.1637,-1.2353;.1216,2.9824,-2.7309;-2.7296,-1.2541,1.9667;-2.8822,-1.4726,1.0218;-1.9248,-1.7322,2.1926;.792,1.7047,2.1399;-.166,1.5712,1.9804;1.1629,.8181,2.0735; 0.000000 1.396128 0.000000 1.397013 2.276001 0.000000 1.386525 2.288488 2.282770 0.000000 1.497779 2.342983 2.387027 2.330131 0.000000 2.215481 2.788914 2.702696 3.307034 1.059144 0.000000 2.152619 3.253143 2.853607 2.510641 1.032433 1.686167 0.000000 5.287230 5.602162 4.522420 6.545824 4.985408 4.121443 5.381389 0.000000 5.588723 6.836997 5.236087 5.924808 4.800785 4.626715 4.074986 5.366754 0.000000 3.169188 2.199327 3.665335 4.358464 3.269948 2.979160 4.293559 4.863913 7.474058 0.000000 3.468025 4.682102 3.938714 3.424257 2.524512 2.984835 1.493257 6.156432 3.255758 5.770536 0.000000 3.842735 5.098088 3.996573 4.010286 2.904353 3.081769 1.977246 5.591148 2.285423 6.009454 0.989324 0.000000 3.498679 3.836946 3.656687 4.693075 2.479243 1.421373 2.935507 3.215300 4.735434 3.212785 3.938348 3.760941 0.000000 4.140166 4.663846 4.293946 5.190276 2.920906 1.967756 3.055308 3.506279 4.158215 4.167189 3.704958 3.396270 0.991926 0.000000 3.534607 4.830509 3.936105 3.155578 2.970335 3.619573 2.000206 6.692150 3.550535 6.225243 0.964083 1.554873 4.699900 4.561869 0.000000 3.647019 4.018534 3.425162 4.912944 2.944280 1.955503 3.402586 2.265166 4.645489 3.408138 4.364110 4.031713 0.988057 1.571614 5.028860 0.000000 4.760848 5.958799 4.474580 5.222850 3.904662 3.671839 3.251640 4.707088 0.962678 6.522041 2.676103 1.694253 3.794764 3.266480 3.130198 3.745045 0.000000 4.399053 5.580459 3.851507 4.964345 3.797552 3.537089 3.323854 4.064663 1.567815 6.170775 3.087421 2.192687 3.662589 3.348797 3.411853 3.383485 0.993669 0.000000 4.346135 4.727128 3.562916 5.592351 4.130662 3.347915 4.552746 0.962696 4.961514 4.242957 5.404423 4.909282 2.692705 3.123914 5.888034 1.706165 4.224709 3.527879 0.000000 4.151028 4.283496 3.346777 5.448228 4.205870 3.509472 4.806453 1.567227 5.786006 3.694653 5.847882 5.482890 3.023759 3.687815 6.271542 2.124938 5.014178 4.285656 0.992131 0.000000 3.885060 3.082181 4.179168 5.162294 3.798754 3.251667 4.776797 4.368505 7.563499 0.963687 6.200363 6.317554 3.048669 3.988923 6.742661 3.143860 6.614011 6.251769 3.906777 3.360691 0.000000 3.775160 3.286182 4.079738 5.083326 3.347039 2.609159 4.236850 3.886839 6.808616 1.515554 5.578260 5.630422 2.159644 3.060447 6.212174 2.377890 5.858208 5.575350 3.443203 3.129990 0.966612 0.000000 5.401013 6.149701 5.503619 6.221019 4.082792 3.361587 3.797978 4.410619 3.383809 5.851160 3.777154 3.240481 2.686512 1.700814 4.673288 3.045172 2.742923 3.235965 4.212571 4.995974 5.677202 4.734356 0.000000 5.126429 6.055428 5.091467 5.845686 3.917690 3.334891 3.476907 4.357315 2.414516 6.064114 3.246317 2.528404 2.935858 2.073996 4.053375 3.123329 1.774243 2.342327 4.061835 4.894222 5.982279 5.089758 0.979943 0.000000 5.527910 6.275145 5.843415 6.208376 4.100039 3.532375 3.709068 5.288186 3.696104 6.075474 3.536725 3.179405 3.105908 2.166620 4.473604 3.680369 3.103797 3.764628 5.015982 5.729953 5.991615 5.055051 0.962503 1.533160 0.000000 4.148428 3.776788 3.490531 5.424390 4.606591 4.112634 5.429000 3.125004 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6.875142 0.000000 3.570592 3.118779 3.139168 4.900309 3.920075 3.416425 4.830581 3.547341 7.107440 2.133405 6.243971 6.241812 3.290598 4.263717 6.648834 2.976842 6.257305 5.590043 2.989579 2.146471 1.862768 2.201243 5.975000 6.031849 6.484645 0.980805 0.000000 2.958685 2.937799 2.020857 4.121007 3.673804 3.413376 4.432218 3.693118 6.498730 2.982434 5.726848 5.690896 3.705218 4.592305 5.942991 3.271540 5.726835 4.930973 2.945095 2.129738 3.100922 3.248892 6.140685 5.949267 6.679543 0.969351 1.530341 0.000000 3.874968 4.971122 2.915364 4.548168 3.729194 3.445125 3.628796 3.520965 3.186041 5.406103 4.005218 3.408717 3.662082 3.827266 4.185380 3.115643 2.706519 1.720921 2.770082 3.160285 5.463384 4.918314 4.413113 3.731550 5.082138 4.128878 4.542810 3.609018 0.000000 4.064135 4.952718 3.084959 4.980241 3.855304 3.334715 3.956463 2.543165 3.693349 5.031174 4.549104 3.967969 3.190317 3.445746 4.875853 2.452236 3.139302 2.221242 1.805600 2.297696 4.931343 4.377247 4.238024 3.728836 5.007746 3.541667 3.944634 3.226790 0.979680 0.000000 2.975604 4.103770 1.981936 3.630527 3.062851 2.963180 3.063555 3.906611 3.712677 4.772435 3.665305 3.293804 3.524408 3.854780 3.766344 3.121235 3.101317 2.213017 3.023862 3.149730 4.972341 4.525739 4.673597 4.049004 5.227092 3.706797 4.082385 3.021414 0.969461 1.529706 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1746,1.6239,.1013;2.39,1.4655,-.5861;1.2005,.8175,1.2725;.9584,2.9558,.4439;.065,1.189,-.7937;-.051,.1763,-.9564;-.8525,1.6071,-.5932;.1066,-3.7513,.9654;-4.0962,-.0905,1.2541;2.631,-.2014,-1.6637;-2.2408,2.1796,-.3533;-2.7269,1.4411,.0876;-.2897,-1.2762,-1.3156;-1.2434,-1.3199,-1.569;-2.1785,2.8847,.3045;-.1942,-1.8632,-.5317;-3.2918,-.0668,.7216;-2.5447,-.3307,1.3166;.1744,-2.7893,.9372;1.1317,-2.5624,1.0058;2.5266,-1.148,-1.8434;1.5611,-1.2671,-1.8824;-2.9884,-1.2712,-1.7492;-3.1969,-.8465,-.8887;-3.2267,-.6171,-2.4181;2.6807,-1.6985,.9287;2.7295,-1.587,-.0445;2.3595,-.8376,1.2374;-1.1146,-.6899,2.2038;-.7384,-1.5154,1.8339;-.4544,-.0187,1.9727; 0.5199743 0.4150930 0.3301434 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -3.61659628e+00 -1.23530832e+00 4.54855239e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 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 -0.003057734 0.006268667 -0.005490002 -0.007963326 -0.005711678 -0.002295216 -0.001268597 0.005871804 0.008246863 0.009684990 -0.003233001 -0.001365066 0.000569174 0.000801013 -0.001087690 0.002545750 -0.003060432 0.000644711 -0.003151184 -0.002966490 0.001683892 -0.001801923 0.001856496 0.000840569 0.001478796 0.002109256 0.000490660 0.004451707 -0.003208186 -0.000334062 0.001293381 0.000688091 -0.002006343 -0.000250718 0.001121711 0.000416925 -0.003467257 -0.000361182 -0.000820240 -0.000461575 -0.001143574 0.000601486 0.002478088 -0.000719633 0.000611894 -0.000287662 0.000508388 0.000207992 -0.000798877 0.000107047 -0.001198596 0.000095470 0.000598995 0.000165090 0.001474832 0.000325080 0.000279356 -0.000420214 0.000358554 0.000229569 -0.003320387 -0.000032262 0.000984729 0.001803725 0.004066604 -0.001413926 -0.002045893 0.001389577 0.000117729 0.002175629 -0.000196554 0.001840996 0.000791410 0.000072408 -0.003567425 -0.001868479 0.000128621 0.001706784 -0.000933743 -0.000504041 -0.001849266 0.002881096 -0.002046948 0.001339791 0.000745679 0.001901006 0.001565299 -0.002500386 -0.000589701 -0.000260083 0.001128227 -0.004399634 -0.000286422 0.009684990 0.002603672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04338210543 -1013.04338468133 -0.000002575905 -1013.04338464170 0.000000039629 -1013.04338473330 -0.000000091594 -1013.04338473354 -0.000000000248 -1013.04338473358 -0.000000000041 -1013.04338473 6 1.009737804881e+03 -4.598760594257e+03 1.476319692362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT28810.200S Fri Sep 30 00:09:56 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 28 29 30 31 B F F F 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 1.004201 -0.440822 -0.420472 -0.434304 -1.008774 0.614555 0.600470 0.344673 0.352270 0.298021 -0.771255 0.466584 -0.914237 0.484451 0.328354 0.444627 -0.774761 0.416283 -0.804325 0.444213 -0.602119 0.329249 -0.694872 0.394050 0.303402 -0.704035 0.398776 0.310629 -0.647261 0.390994 0.291436 -0.00000 -24.65849 -24.65439 -24.65191 -19.16556 -19.13782 -19.13300 -19.13292 -19.12991 -19.12675 -19.12507 -19.12396 -19.12355 -6.87449 -1.21238 -1.16855 -1.16774 -1.06602 -1.03172 -1.03012 -1.02126 -1.01818 -1.01449 -1.00909 -1.00389 -1.00102 -0.59923 -0.58495 -0.55304 -0.55097 -0.54559 -0.53864 -0.53808 -0.53388 -0.53227 -0.53058 -0.52035 -0.51138 -0.50384 -0.44504 -0.44238 -0.43493 -0.43324 -0.42776 -0.41184 -0.40955 -0.40402 -0.40250 -0.40047 -0.39102 -0.38524 -0.38055 -0.37456 -0.37103 -0.33908 -0.33645 -0.33416 -0.33178 -0.32579 -0.32463 -0.32289 -0.32072 -0.00495 0.01979 0.02435 0.03159 0.05541 0.06052 0.06663 0.08310 0.08625 0.10491 0.11343 0.11827 0.12623 0.12861 0.13247 0.13512 0.14202 0.15258 0.16070 0.16393 0.16695 0.17185 0.17898 0.18277 0.18583 0.19330 0.20288 0.20478 0.21214 0.21654 0.21726 0.21870 0.22291 0.23227 0.23815 0.24258 0.24540 0.24842 0.25586 0.25710 0.26188 0.26540 0.26951 0.27339 0.27730 0.27993 0.28602 0.28839 0.29381 0.29809 0.30499 0.30615 0.30916 0.31211 0.32217 0.32987 0.34338 0.35614 0.35851 0.37673 0.38404 0.39224 0.41196 0.42585 0.42785 0.43859 0.45130 0.47477 0.48592 0.48875 0.49446 0.50555 0.51610 0.52560 0.53801 0.54246 0.54771 0.55960 0.56045 0.56511 0.57208 0.58070 0.59090 0.59385 0.59949 0.60553 0.62259 0.63689 0.64863 0.66696 0.67298 0.67859 0.69462 0.70955 0.72906 0.77270 0.92744 0.93808 0.94940 0.95501 0.96448 0.97675 0.98178 0.99258 1.00149 1.01761 1.02532 1.02767 1.03773 1.05057 1.05542 1.06024 1.07091 1.07188 1.08573 1.09308 1.09858 1.10410 1.10821 1.11359 1.11919 1.13443 1.15824 1.17688 1.19041 1.23279 1.25676 1.26343 1.27404 1.29689 1.30030 1.30907 1.31461 1.31703 1.32647 1.33362 1.34236 1.35115 1.35566 1.37612 1.38018 1.38344 1.39288 1.39821 1.40216 1.42254 1.42555 1.43395 1.44692 1.44978 1.47223 1.47576 1.49336 1.50381 1.50711 1.51557 1.52278 1.53338 1.54976 1.56153 1.57881 1.58343 1.59714 1.60411 1.61688 1.64911 1.65282 1.66595 1.68706 1.69258 1.70205 1.71369 1.73440 1.75392 1.77834 1.78650 1.79862 1.81254 1.83764 1.86551 1.90204 1.97014 2.01324 2.01562 2.03403 2.04669 2.05417 2.08720 2.12421 2.16013 2.16315 2.17984 2.20447 2.24110 2.28303 2.29811 2.31976 2.33283 2.34572 2.37107 2.37837 2.38902 2.41467 2.44275 2.45360 2.45610 2.56850 2.58457 2.60958 2.64749 2.66104 2.67975 2.68859 2.71481 2.71864 2.73382 2.75330 2.76207 2.79131 2.81949 2.85674 2.87676 2.90767 2.95121 3.07619 3.07826 3.08526 3.10925 3.11462 3.12031 3.12296 3.14023 3.14980 3.15542 3.15901 3.16113 3.17608 3.18663 3.19933 3.21409 3.22986 3.27048 3.29332 3.30058 3.31704 3.32852 3.33157 3.35713 3.37314 3.38159 3.47518 3.64074 3.67868 3.68406 3.70443 3.71280 3.72807 3.74740 3.75471 3.77865 3.79676 3.80007 3.81434 3.82329 3.83398 3.83941 3.88338 3.89552 3.90072 3.90341 3.92571 3.92808 3.93301 3.94109 3.95282 3.96135 3.97235 4.00843 4.08409 4.23724 4.24979 4.38427 4.63477 4.65034 4.97824 5.00985 5.01813 5.02687 5.02836 5.05218 5.05330 5.08914 5.11471 5.36228 5.38637 5.40198 5.43521 5.44672 5.45789 5.47235 5.49020 5.57691 5.64099 5.64701 5.66355 5.67035 5.68338 5.68996 5.69664 5.74581 5.79454 6.32072 6.32520 6.34985 6.40964 6.43566 6.43767 6.49522 6.61538 6.62292 14.54906 49.88118 49.88965 49.90728 49.91318 49.92272 49.93598 49.94848 49.95104 49.98976 66.82494 66.83990 66.85194 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 28 29 30 31 B F F F 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 1.010386 -0.422169 -0.428374 -0.421934 -0.978279 0.583280 0.620739 0.367838 0.355600 0.300541 -0.762336 0.443501 -0.896680 0.477277 0.331766 0.436319 -0.750002 0.384675 -0.787479 0.393474 -0.638621 0.346070 -0.707416 0.400490 0.307174 -0.669883 0.362680 0.309447 -0.640197 0.375201 0.296910 -0.00000 -4.16261705e+00 -7.82745945e-01 4.56247439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5803 -1.9895 1.1597 10.8280 -85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134 1.6466 2.4951 -4.1418 -6.9535 -2.5016 -3.1134 -135.1407 -61.2890 -15.3800 -28.3425 43.8332 31.7356 -30.0099 19.5828 30.6442 -5.2428 -1886.0456 -1224.0147 -869.9710 34.0061 -102.1761 -77.3629 -55.7118 88.5956 -6.7868 -691.7628 -467.2045 -409.1034 -11.8616 -56.5198 16.5291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0433847 7.056E-9 2.909E-5 4.3778702,-2.8730587,-1.5048115,2.8160883,-4.0360857,1.9215769 C01 [X(B1F3H18O9)] 1.4980516 3.973557 -0.3389987 -0.000128021 0.000070205 0.000014043 0.000006107 0.000004892 -0.000004619 0.000012678 -0.000006444 -0.000032613 0.000103100 -0.000038045 -0.000012746 -0.000041040 -0.000022640 0.000029817 0.000055621 -0.000045961 -0.000003785 -0.000022652 -0.000015435 -0.000000342 -0.000016133 0.000001099 0.000016901 0.000010412 0.000002312 0.000001670 -0.000016934 -0.000003840 0.000010825 -0.000018099 0.000003210 -0.000027278 0.000022159 0.000017115 -0.000026651 -0.000015405 0.000039323 -0.000006831 0.000002877 0.000039830 -0.000015326 0.000014682 0.000009858 0.000017635 0.000023419 -0.000032774 0.000016101 0.000031596 -0.000030211 0.000029290 -0.000040026 0.000016673 0.000016896 0.000017477 0.000046152 -0.000023435 -0.000034543 -0.000074461 0.000009845 0.000017941 -0.000002812 -0.000037161 -0.000009444 0.000015753 0.000022585 -0.000013394 -0.000007967 0.000000840 -0.000003055 -0.000024862 0.000004667 -0.000000363 0.000001343 -0.000001379 -0.000002733 0.000050928 0.000029405 0.000009705 0.000014897 -0.000012493 0.000008585 -0.000016833 -0.000012690 -0.000013553 -0.000028797 0.000001896 0.000019823 0.000012022 -0.000008885 0.000019214 0.000005468 0.000003817 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7496,-1.838,-.0573;-.1942,-2.83,-.3731;.4947,-1.3633,1.259;2.0486,-2.3314,-.143;.6108,-.7239,-1.0375;-.2098,-.1045,-.9465;1.4535,-.1516,-1.1765;-2.7883,1.9428,1.9353;2.2627,3.609,.2442;-2.0325,-2.2279,-.8791;2.6576,.7419,-1.4301;2.4449,1.5697,-.9345;-1.3966,.8376,-.9506;-1.0688,1.6543,-1.399;3.428,.3604,-.9887;-1.6425,1.1137,-.0387;1.7149,2.8801,-.0716;1.3556,2.4217,.7299;-2.0525,1.3788,1.6681;-2.2984,.4512,1.8957;-2.8112,-1.6541,-.8189;-2.4638,-.7742,-1.0496;-.2658,3.099,-1.989;.4768,3.1074,-1.3467;.142,2.9162,-2.8446;-2.3606,-1.3219,1.9557;-2.6336,-1.483,1.0275;-1.4046,-1.4814,1.9393;.6979,1.4516,1.9901;-.2769,1.542,1.9526;.847,.5244,1.7494; Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 9Agua-BF3 CONF13 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7496,-1.838,-.0573;-.1942,-2.83,-.3731;.4947,-1.3633,1.259;2.0486,-2.3314,-.143;.6108,-.7239,-1.0375;-.2098,-.1045,-.9465;1.4535,-.1516,-1.1765;-2.7883,1.9428,1.9353;2.2627,3.609,.2442;-2.0325,-2.2279,-.8791;2.6576,.7419,-1.4301;2.4449,1.5697,-.9345;-1.3966,.8376,-.9506;-1.0688,1.6543,-1.399;3.428,.3604,-.9887;-1.6425,1.1137,-.0387;1.7149,2.8801,-.0716;1.3556,2.4217,.7299;-2.0525,1.3788,1.6681;-2.2984,.4512,1.8957;-2.8112,-1.6541,-.8189;-2.4638,-.7742,-1.0496;-.2658,3.099,-1.989;.4768,3.1074,-1.3467;.142,2.9162,-2.8446;-2.3606,-1.3219,1.9557;-2.6336,-1.483,1.0275;-1.4046,-1.4814,1.9393;.6979,1.4516,1.9901;-.2769,1.542,1.9526;.847,.5244,1.7494; Optimization 9Agua-BF3 CONF13 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 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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-BF3/water/CONF13/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 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.4052 1.4223 1.3922 1.4904 1.0322 1.0281 1.5152 1.5207 0.9648 0.965 0.9691 0.988 0.9664 1.7305 0.9877 0.984 1.755 1.7752 0.9908 1.7918 1.7209 0.9862 1.8056 1.7753 0.9737 1.8628 0.9819 0.9653 0.9808 0.9694 0.9797 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 108.8568 111.26 108.4996 110.0318 110.0336 108.1397 117.6871 115.3848 109.2345 103.7787 108.8548 105.858 104.7939 111.576 105.7684 119.7136 106.8941 121.965 101.8901 91.8719 112.5704 121.9865 107.1968 130.8006 97.995 86.4397 107.0897 103.517 92.2591 96.7684 97.6506 109.5935 105.1777 98.1527 97.4226 103.3895 107.4755 107.3677 103.405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 19 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 30 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 14 3 7 1 1 1 1 1 1 9 14 3 7 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.426 171.1495 173.4391 173.1091 172.7661 163.1318 171.5591 169.5867 167.461 174.5905 181.5994 189.2707 187.5328 183.9977 181.4778 182.8874 176.1159 174.8608 179.6809 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 30 8 20 30 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 31 18 31 18 31 20 28 20 28 73.5394 -155.1011 -45.4579 85.9016 -165.6653 -34.3058 -104.0832 8.6256 31.4986 144.2074 156.6175 42.5193 20.8225 -93.2756 161.693 43.4859 -69.2555 48.7901 -69.417 177.8417 -178.7547 -63.7717 43.0577 67.307 -177.71 -70.8805 -52.0163 55.9177 63.3912 171.3251 -157.1911 91.6784 74.7307 -36.3998 -28.2606 -139.391 116.729 -133.763 -117.0014 -7.4934 -21.9852 87.5227 96.6544 -159.6021 -29.2866 74.4569 -115.4455 -11.7021 -85.3237 164.3301 44.5818 -65.7645 141.2114 30.8651 124.281 26.137 20.7204 -77.4236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00119 0.00124 0.00177 0.00228 0.00275 0.00289 0.00317 0.00412 0.00432 0.00455 0.00490 0.00539 0.00680 0.00686 0.00757 0.00794 0.00834 0.00871 0.00909 0.01010 0.01054 0.01115 0.01218 0.01245 0.01260 0.01367 0.01438 0.01521 0.01543 0.01604 0.01737 0.01825 0.01925 0.01974 0.02067 0.02119 0.02238 0.02329 0.02456 0.02615 0.03005 0.03198 0.03658 0.04181 0.04482 0.04766 0.04943 0.05263 0.05880 0.06040 0.06288 0.06510 0.06800 0.07822 0.08900 0.09245 0.10160 0.13045 0.14485 0.18136 0.19343 0.25542 0.28697 0.30001 0.32346 0.33668 0.36176 0.39782 0.41356 0.43076 0.43830 0.44169 0.44823 0.45383 0.46449 0.47219 0.48156 0.50483 0.50677 0.50812 0.52256 0.52658 0.52771 0.52860 0.69692 0.86569 Angle between quadratic step and forces= 72.03 degrees. 1 2 3 0.00307181 0.00000672 0.00000000 0.00000416 0.00000131 0.00000131 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65549 2.68772 2.63083 2.81641 1.95062 1.94279 2.86330 2.87376 1.82323 1.82352 1.83137 1.86703 1.82619 3.27022 1.86651 1.85945 3.31650 3.35466 1.87230 3.38592 3.25207 1.86368 3.41209 3.35474 1.83998 3.52012 1.85553 1.82421 1.85345 1.83181 1.85133 1.83201 1.89991 1.94185 1.89368 1.92042 1.92045 1.88739 2.05403 2.01385 1.90650 1.81128 1.89987 1.84757 1.82900 1.94737 1.84601 2.08940 1.86565 2.12869 1.77832 1.60347 1.96472 2.12907 1.87094 2.28290 1.71034 1.50866 1.86907 1.80671 1.61023 1.68893 1.70433 1.91277 1.83570 1.71309 1.70035 1.80449 1.87580 1.87392 1.80476 3.14131 3.09667 2.98712 3.02708 3.02132 3.01534 2.84719 2.99427 2.95985 2.92275 3.04718 3.16951 3.30340 3.27306 3.21137 3.16738 3.19199 3.07380 3.05190 3.13602 1.28350 -2.70703 -0.79339 1.49927 -2.89140 -0.59875 -1.81659 0.15054 0.54975 2.51689 2.73349 0.74210 0.36342 -1.62797 2.82207 0.75897 -1.20874 0.85155 -1.21155 3.10392 -3.11986 -1.11303 0.75150 1.17473 -3.10162 -1.23710 -0.90786 0.97595 1.10638 2.99019 -2.74350 1.60009 1.30430 -0.63530 -0.49324 -2.43283 2.03731 -2.33461 -2.04206 -0.13079 -0.38371 1.52756 1.68694 -2.78558 -0.51115 1.29952 -2.01490 -0.20424 -1.48918 2.86810 0.77810 -1.14781 2.46460 0.53870 2.16911 0.45618 0.36164 -1.35130 -0.00001 -0.00003 0.00011 -0.00004 -0.00004 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00019 0.00042 -0.00012 -0.00043 -0.00013 0.00137 0.00082 0.00002 -0.00000 -0.00004 -0.00002 0.00003 0.00015 0.00012 -0.00007 -0.00164 0.00052 0.00002 0.00079 -0.00030 0.00028 0.00063 -0.00290 0.00000 0.00077 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00001 0.00006 0.00002 -0.00001 -0.00002 0.00010 -0.00014 0.00011 0.00039 -0.00055 -0.00001 0.00047 -0.00032 -0.00020 0.00014 0.00026 0.00081 0.00016 0.00035 0.00458 -0.00499 -0.00048 0.00161 0.00000 0.00095 -0.00058 -0.00089 -0.00162 0.00029 -0.00038 -0.00134 -0.00036 -0.00018 0.00001 0.00001 0.00182 -0.00007 -0.00030 -0.00075 0.00025 -0.00041 -0.00128 -0.00051 -0.00096 0.00147 0.00010 0.00005 0.00094 0.00025 -0.00002 -0.00042 0.00012 -0.00066 -0.00071 0.00089 -0.00051 -0.00062 -0.00038 -0.00005 0.00109 0.00121 0.00091 0.00109 0.00079 0.00115 0.00084 0.00423 0.00411 0.00406 0.00394 -0.00233 -0.00249 -0.00229 -0.00245 -0.00115 -0.00535 -0.00427 -0.00152 -0.00571 -0.00463 0.00220 0.00223 0.00059 0.00176 0.00179 0.00016 -0.00122 -0.00153 -0.00105 -0.00137 0.00091 0.00107 0.00392 0.00408 0.00078 0.00093 0.00009 -0.00001 0.00355 0.00346 -0.00019 -0.00028 0.00027 0.00040 -0.00139 -0.00126 -0.00047 -0.00034 -0.00291 -0.00217 -0.00050 0.00024 -0.00109 -0.00035 0.00160 -0.00028 0.00136 -0.00052 -0.00013 -0.00019 0.00042 -0.00012 -0.00043 -0.00013 0.00137 0.00082 0.00002 -0.00000 -0.00004 -0.00002 0.00003 0.00015 0.00012 -0.00007 -0.00164 0.00053 0.00002 0.00079 -0.00030 0.00028 0.00063 -0.00290 0.00000 0.00077 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00001 0.00006 0.00002 -0.00001 -0.00002 0.00010 -0.00014 0.00011 0.00039 -0.00055 -0.00001 0.00047 -0.00032 -0.00020 0.00014 0.00026 0.00081 0.00015 0.00034 0.00457 -0.00499 -0.00048 0.00161 0.00000 0.00095 -0.00058 -0.00089 -0.00162 0.00028 -0.00038 -0.00134 -0.00036 -0.00018 0.00001 0.00001 0.00182 -0.00007 -0.00030 -0.00075 0.00025 -0.00041 -0.00128 -0.00051 -0.00096 0.00147 0.00010 0.00005 0.00094 0.00025 -0.00002 -0.00042 0.00011 -0.00066 -0.00071 0.00089 -0.00051 -0.00062 -0.00038 -0.00005 0.00108 0.00121 0.00091 0.00109 0.00079 0.00115 0.00084 0.00423 0.00411 0.00406 0.00394 -0.00233 -0.00249 -0.00229 -0.00245 -0.00115 -0.00535 -0.00426 -0.00151 -0.00571 -0.00462 0.00220 0.00223 0.00059 0.00176 0.00179 0.00016 -0.00122 -0.00153 -0.00105 -0.00137 0.00091 0.00107 0.00392 0.00408 0.00078 0.00093 0.00009 -0.00001 0.00356 0.00346 -0.00019 -0.00028 0.00027 0.00040 -0.00139 -0.00126 -0.00047 -0.00034 -0.00291 -0.00217 -0.00050 0.00024 -0.00109 -0.00035 0.00160 -0.00028 0.00136 -0.00052 2.65536 2.68754 2.63125 2.81629 1.95019 1.94265 2.86467 2.87458 1.82325 1.82352 1.83133 1.86701 1.82622 3.27036 1.86664 1.85938 3.31486 3.35518 1.87233 3.38672 3.25177 1.86396 3.41272 3.35184 1.83998 3.52089 1.85551 1.82422 1.85347 1.83183 1.85127 1.83202 1.89997 1.94187 1.89367 1.92039 1.92055 1.88725 2.05414 2.01424 1.90595 1.81127 1.90034 1.84725 1.82880 1.94751 1.84627 2.09021 1.86581 2.12904 1.78289 1.59848 1.96425 2.13068 1.87094 2.28385 1.70976 1.50776 1.86745 1.80700 1.60985 1.68759 1.70397 1.91258 1.83570 1.71309 1.70216 1.80442 1.87550 1.87317 1.80501 3.14090 3.09539 2.98661 3.02612 3.02279 3.01544 2.84724 2.99521 2.96010 2.92273 3.04676 3.16962 3.30274 3.27235 3.21225 3.16687 3.19136 3.07342 3.05185 3.13711 1.28472 -2.70612 -0.79230 1.50005 -2.89026 -0.59791 -1.81236 0.15466 0.55382 2.52083 2.73116 0.73961 0.36113 -1.63042 2.82092 0.75362 -1.21300 0.85003 -1.21727 3.09930 -3.11766 -1.11080 0.75209 1.17649 -3.09983 -1.23694 -0.90907 0.97442 1.10533 2.98882 -2.74259 1.60116 1.30822 -0.63122 -0.49246 -2.43190 2.03739 -2.33461 -2.03850 -0.12732 -0.38390 1.52728 1.68721 -2.78518 -0.51253 1.29826 -2.01537 -0.20458 -1.49209 2.86593 0.77760 -1.14756 2.46352 0.53835 2.17071 0.45590 0.36300 -1.35181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.019128 0.003072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.464983e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1099.6835786709 31 31 31 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) -0.0356078410 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405225 0.000000 1.422282 2.299885 0.000000 1.392174 2.309010 2.305979 0.000000 1.490381 2.350520 2.386723 2.334811 0.000000 2.171715 2.785223 2.635437 3.271913 1.032225 0.000000 2.142872 3.245618 2.884300 2.484748 1.028078 1.679772 0.000000 5.548025 5.902247 4.707978 6.781073 5.244300 4.375431 5.662297 0.000000 5.661220 6.919365 5.373932 5.956875 4.811021 4.617484 4.100638 5.581059 0.000000 2.927079 1.999470 3.421397 4.148227 3.045372 2.799250 4.068374 5.087882 7.333510 0.000000 3.490093 4.691316 4.042452 3.387166 2.547973 3.028599 1.520730 6.513480 3.343582 5.578601 0.000000 3.905876 5.161154 4.149411 4.000326 2.938608 3.138591 2.001107 5.980062 2.362475 5.871339 0.987988 0.000000 3.544373 3.902571 3.647324 4.750132 2.544701 1.515194 3.025251 3.389154 4.743264 3.131592 4.083566 3.910665 0.000000 4.159630 4.682507 4.314558 5.213560 2.933864 2.008901 3.110022 3.762672 4.197615 4.033690 3.836568 3.545257 0.987717 0.000000 3.588088 4.866040 4.077736 3.140746 3.019099 3.667691 2.048504 7.049511 3.664846 6.043942 0.966377 1.559421 4.848283 4.697178 0.000000 3.799280 4.214438 3.519500 5.050096 3.074389 2.088194 3.532755 2.428327 4.642989 3.467645 4.534885 4.209214 0.983978 1.572266 5.213449 0.000000 4.815793 6.028292 4.611472 5.222690 3.891150 3.657546 3.237317 5.018398 0.964964 6.386459 2.702999 1.730525 3.824331 3.318639 3.181923 3.793850 0.000000 4.373927 5.585531 3.917531 4.882042 3.684213 3.412093 3.204001 4.342068 1.571138 5.973844 3.030285 2.163996 3.592711 3.316427 3.390780 3.360063 0.990780 0.000000 4.601712 5.033170 3.764874 5.819294 4.339907 3.525835 4.767082 0.964813 5.061823 4.415497 5.673555 5.199671 2.753233 3.232765 6.175058 1.775208 4.412862 3.685458 0.000000 4.283124 4.510154 3.391086 5.549428 4.295207 3.570653 4.886573 1.570391 5.788160 3.866298 5.975617 5.635667 3.010642 3.716841 6.412526 2.147323 5.086874 4.312015 0.986217 0.000000 3.645951 2.903413 3.915463 4.953025 3.552864 3.030589 4.535669 4.530261 7.387434 0.969118 6.001810 6.167055 2.868238 3.783883 6.558546 3.104004 6.449969 6.030929 3.994823 3.473374 0.000000 3.527368 3.136050 3.798604 4.858835 3.075054 2.353628 3.968465 4.049290 6.574678 1.525888 5.354654 5.440849 1.935639 2.822384 6.000404 2.293586 5.636648 5.288471 3.491437 3.194363 0.973674 0.000000 5.397842 6.145692 5.571399 6.185001 4.035964 3.369323 3.765998 4.806209 3.411887 5.720983 3.796721 3.286172 2.733335 1.755018 4.705869 3.104944 2.765430 3.237316 4.418775 5.121856 5.517250 4.551453 0.000000 5.117946 6.053950 5.174657 5.787912 3.846103 3.308711 3.406406 4.773753 2.443804 5.914465 3.218426 2.531336 2.969598 2.122043 4.047643 3.190205 1.791752 2.356853 4.298191 5.026988 5.810414 4.878766 0.981904 0.000000 5.544439 6.264216 5.939578 6.202546 4.090985 3.584845 3.730149 5.690499 3.810292 5.920664 3.613419 3.280984 3.205545 2.268970 4.557889 3.782469 3.188239 3.807168 5.248238 5.873919 5.806262 4.861266 0.965332 1.546716 0.000000 3.740512 3.519990 2.939315 4.986391 4.259808 3.811910 5.072167 3.292631 6.972622 2.994047 6.395694 6.309320 3.746845 4.666961 6.708760 3.228784 6.194826 5.415408 2.733366 1.775253 2.830443 3.056490 6.284356 6.210892 6.875142 0.000000 3.570592 3.118779 3.139168 4.900309 3.920075 3.416425 4.830581 3.547341 7.107440 2.133405 6.243971 6.241812 3.290598 4.263717 6.648834 2.976842 6.257305 5.590043 2.989579 2.146471 1.862768 2.201243 5.975000 6.031849 6.484645 0.980805 0.000000 2.958685 2.937799 2.020857 4.121007 3.673804 3.413376 4.432218 3.693118 6.498730 2.982434 5.726848 5.690896 3.705218 4.592305 5.942991 3.271540 5.726835 4.930973 2.945095 2.129738 3.100922 3.248892 6.140685 5.949267 6.679543 0.969351 1.530341 0.000000 3.874968 4.971122 2.915364 4.548168 3.729194 3.445125 3.628796 3.520965 3.186041 5.406103 4.005218 3.408717 3.662082 3.827266 4.185380 3.115643 2.706519 1.720921 2.770082 3.160285 5.463384 4.918314 4.413113 3.731550 5.082138 4.128878 4.542810 3.609018 0.000000 4.064135 4.952718 3.084959 4.980241 3.855304 3.334715 3.956463 2.543165 3.693349 5.031174 4.549104 3.967969 3.190317 3.445746 4.875853 2.452236 3.139302 2.221242 1.805600 2.297696 4.931343 4.377247 4.238024 3.728836 5.007746 3.541667 3.944634 3.226790 0.979680 0.000000 2.975604 4.103770 1.981936 3.630527 3.062851 2.963180 3.063555 3.906611 3.712677 4.772435 3.665305 3.293804 3.524408 3.854780 3.766344 3.121235 3.101317 2.213017 3.023862 3.149730 4.972341 4.525739 4.673597 4.049004 5.227092 3.706797 4.082385 3.021414 0.969461 1.529706 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1746,1.6239,.1013;2.39,1.4655,-.5861;1.2005,.8175,1.2725;.9584,2.9558,.4439;.065,1.189,-.7937;-.051,.1763,-.9564;-.8525,1.6071,-.5932;.1066,-3.7513,.9654;-4.0962,-.0905,1.2541;2.631,-.2014,-1.6637;-2.2408,2.1796,-.3533;-2.7269,1.4411,.0876;-.2897,-1.2762,-1.3156;-1.2434,-1.3199,-1.569;-2.1785,2.8847,.3045;-.1942,-1.8632,-.5317;-3.2918,-.0668,.7216;-2.5447,-.3307,1.3166;.1744,-2.7893,.9372;1.1317,-2.5624,1.0058;2.5266,-1.148,-1.8434;1.5611,-1.2671,-1.8824;-2.9884,-1.2712,-1.7492;-3.1969,-.8465,-.8887;-3.2267,-.6171,-2.4181;2.6807,-1.6985,.9287;2.7295,-1.587,-.0445;2.3595,-.8376,1.2374;-1.1146,-.6899,2.2038;-.7384,-1.5154,1.8339;-.4544,-.0187,1.9727; 0.5199743 0.4150930 0.3301434 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= 394 RedAO= T EigKep= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04338473365 -1013.04338473 1 1.009737786126e+03 -4.598760583342e+03 1.476319700203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.45D+01 1.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.87D+00 1.40D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.34D-02 2.22D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.28D-04 1.33D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.15D-07 4.01D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.48D-10 1.08D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.14D-13 3.88D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.45D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.085 -0.695 117.739 -0.319 0.044 112.190 111.749 -0.358 111.745 -0.902 0.253 105.270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10825.600S Fri Sep 30 00:32:31 2022 -24.65849 -24.65439 -24.65191 -19.16556 -19.13782 -19.13300 -19.13292 -19.12991 -19.12675 -19.12507 -19.12396 -19.12355 -6.87449 -1.21238 -1.16855 -1.16774 -1.06602 -1.03172 -1.03012 -1.02126 -1.01818 -1.01449 -1.00909 -1.00389 -1.00102 -0.59923 -0.58495 -0.55304 -0.55097 -0.54559 -0.53864 -0.53808 -0.53388 -0.53227 -0.53058 -0.52035 -0.51138 -0.50384 -0.44504 -0.44238 -0.43493 -0.43324 -0.42776 -0.41184 -0.40955 -0.40402 -0.40250 -0.40047 -0.39102 -0.38524 -0.38055 -0.37456 -0.37103 -0.33908 -0.33645 -0.33416 -0.33178 -0.32579 -0.32463 -0.32289 -0.32072 -0.00495 0.01979 0.02435 0.03159 0.05541 0.06052 0.06663 0.08310 0.08625 0.10491 0.11343 0.11827 0.12623 0.12861 0.13247 0.13512 0.14202 0.15258 0.16070 0.16393 0.16695 0.17185 0.17898 0.18277 0.18583 0.19330 0.20288 0.20478 0.21214 0.21654 0.21726 0.21870 0.22291 0.23227 0.23815 0.24258 0.24540 0.24842 0.25586 0.25710 0.26188 0.26540 0.26951 0.27339 0.27730 0.27993 0.28602 0.28839 0.29381 0.29809 0.30499 0.30615 0.30916 0.31211 0.32217 0.32987 0.34338 0.35614 0.35851 0.37673 0.38404 0.39224 0.41196 0.42585 0.42785 0.43859 0.45130 0.47477 0.48592 0.48875 0.49446 0.50555 0.51610 0.52560 0.53801 0.54246 0.54771 0.55960 0.56045 0.56511 0.57208 0.58070 0.59090 0.59385 0.59949 0.60553 0.62259 0.63689 0.64863 0.66696 0.67298 0.67859 0.69462 0.70955 0.72906 0.77270 0.92744 0.93808 0.94940 0.95501 0.96448 0.97675 0.98178 0.99258 1.00149 1.01761 1.02532 1.02767 1.03773 1.05057 1.05542 1.06024 1.07091 1.07188 1.08573 1.09308 1.09858 1.10410 1.10821 1.11359 1.11919 1.13443 1.15824 1.17688 1.19041 1.23279 1.25676 1.26343 1.27404 1.29689 1.30030 1.30907 1.31461 1.31703 1.32647 1.33362 1.34236 1.35115 1.35566 1.37612 1.38018 1.38344 1.39288 1.39821 1.40216 1.42254 1.42555 1.43395 1.44692 1.44978 1.47223 1.47576 1.49336 1.50381 1.50711 1.51557 1.52278 1.53338 1.54976 1.56153 1.57881 1.58343 1.59714 1.60411 1.61688 1.64911 1.65282 1.66595 1.68706 1.69258 1.70205 1.71369 1.73440 1.75392 1.77834 1.78650 1.79862 1.81254 1.83764 1.86551 1.90204 1.97014 2.01324 2.01562 2.03403 2.04669 2.05417 2.08720 2.12421 2.16013 2.16315 2.17984 2.20447 2.24110 2.28303 2.29811 2.31976 2.33283 2.34572 2.37107 2.37837 2.38902 2.41467 2.44275 2.45360 2.45610 2.56850 2.58457 2.60958 2.64749 2.66104 2.67975 2.68859 2.71481 2.71864 2.73382 2.75330 2.76207 2.79131 2.81949 2.85674 2.87676 2.90767 2.95121 3.07619 3.07826 3.08526 3.10925 3.11462 3.12031 3.12296 3.14023 3.14980 3.15542 3.15901 3.16113 3.17608 3.18663 3.19933 3.21409 3.22986 3.27048 3.29332 3.30058 3.31704 3.32852 3.33157 3.35713 3.37314 3.38159 3.47518 3.64074 3.67868 3.68406 3.70443 3.71280 3.72807 3.74740 3.75471 3.77865 3.79676 3.80007 3.81434 3.82329 3.83398 3.83941 3.88338 3.89552 3.90072 3.90341 3.92571 3.92808 3.93301 3.94109 3.95282 3.96135 3.97235 4.00843 4.08409 4.23724 4.24979 4.38427 4.63477 4.65034 4.97824 5.00985 5.01813 5.02687 5.02836 5.05218 5.05330 5.08914 5.11471 5.36228 5.38637 5.40198 5.43521 5.44672 5.45789 5.47235 5.49020 5.57691 5.64099 5.64701 5.66355 5.67035 5.68338 5.68996 5.69664 5.74581 5.79454 6.32072 6.32520 6.34985 6.40964 6.43566 6.43767 6.49522 6.61538 6.62292 14.54906 49.88118 49.88965 49.90728 49.91318 49.92272 49.93598 49.94848 49.95104 49.98976 66.82494 66.83990 66.85194 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 28 29 30 31 B F F F 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 1.010385 -0.422169 -0.428374 -0.421933 -0.978278 0.583279 0.620739 0.367838 0.355600 0.300541 -0.762336 0.443501 -0.896680 0.477278 0.331766 0.436319 -0.750002 0.384675 -0.787479 0.393474 -0.638621 0.346070 -0.707415 0.400490 0.307174 -0.669883 0.362680 0.309447 -0.640197 0.375202 0.296910 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.010385 -0.422169 -0.428374 -0.421933 0.225740 0.012931 0.016916 -0.009727 -0.026168 0.007991 0.000249 0.002244 0.031914 -0.00000 -4.16261697e+00 -7.82746087e-01 4.56247133e-01 1.20085235e+02 -6.95062820e-01 1.17739293e+02 -3.18917190e-01 4.43996572e-02 1.12190112e+02 0.0009 0.0011 0.0012 5.0499 12.4290 16.9633 36.6135 45.3254 52.4008 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 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3608 45.1819 52.0734 58.5766 62.3394 67.1320 75.6502 78.6936 91.7958 93.4708 112.4952 118.0766 130.1201 147.1354 177.9352 187.8622 193.7482 208.9970 218.0312 231.8276 241.6814 255.0852 272.8786 279.9019 286.3400 290.7993 324.0202 344.3881 353.5981 359.1747 380.4789 391.0647 413.1576 416.6010 448.9363 464.5748 482.4879 491.3946 502.3793 508.5538 520.9439 535.5054 565.9411 589.0659 655.6834 664.4063 701.8079 708.6798 739.4277 754.3710 769.2695 849.9208 865.0666 885.4838 933.4902 980.9841 1000.1002 1036.5493 1095.0623 1329.1363 1600.1687 1601.5212 1612.2783 1628.0880 1637.0691 1653.5004 1656.5451 1659.1286 1748.4527 2455.9341 2626.1503 3255.5093 3333.0163 3351.3210 3351.7620 3423.4128 3472.5879 3493.3235 3522.2468 3647.2571 3747.4850 3754.9013 3759.5588 3812.5752 3828.7002 3833.1386 3837.1544 5.6461 7.6338 6.2169 8.2086 6.4468 7.0558 6.7540 7.1693 7.6843 6.7309 7.2572 6.9374 7.1658 6.1843 4.0346 4.5015 7.2615 3.9179 4.9611 5.3785 5.3115 5.4849 2.2381 3.9398 1.4170 2.1776 1.1511 4.7651 1.3408 1.5258 1.7184 1.0898 1.1481 1.0721 1.0622 1.3910 1.0955 5.6042 1.1672 7.0902 2.7753 1.1173 1.0810 1.0882 1.0569 1.0505 1.0756 1.0502 3.4434 1.2949 1.0549 1.0624 1.0404 1.0364 8.2687 7.0431 1.0657 4.9359 1.1827 1.1370 1.0769 1.0732 1.0733 1.0695 1.0765 1.0741 1.0691 1.0735 1.0609 1.1353 1.0563 1.0671 1.0656 1.0674 1.0639 1.0698 1.0637 1.0628 1.0625 1.0564 1.0668 1.0676 1.0707 1.0663 1.0672 1.0670 1.0675 0.0044 0.0092 0.0099 0.0166 0.0148 0.0187 0.0228 0.0262 0.0382 0.0346 0.0541 0.0570 0.0715 0.0789 0.0753 0.0936 0.1606 0.1008 0.1390 0.1703 0.1828 0.2103 0.0982 0.1819 0.0685 0.1085 0.0712 0.3330 0.0988 0.1160 0.1466 0.0982 0.1155 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0433847 2.419E-9 2.909E-5 0.235514 0.2612349 -1012.7821499 -1012.7812057 -1012.8623446 4.3778692,-2.8730575,-1.5048118,2.8160844,-4.036087,1.9215752 C01 [X(B1F3H18O9)] 1.4980513 3.973557 -0.3389989 2.2818199 -0.0323036 -0.011599 0.0377212 2.4247827 -0.0359208 -0.0551929 -0.0650381 2.3439068 -1.0122137 -0.3128323 -0.1182774 -0.3190755 -0.9856396 -0.0936648 -0.1318666 -0.0943781 -0.6275269 -0.7153894 0.0262508 0.1504607 0.0291111 -0.7984217 -0.2435401 0.1781763 -0.2134508 -1.2521925 -1.2037988 0.2885218 0.0333157 0.24367 -0.7248554 -0.0045125 0.0374157 0.0105583 -0.5888167 -1.5489357 0.0581598 0.055035 0.0621011 -1.5054023 0.3472801 0.1097882 0.3355653 -0.9493368 1.2232805 -0.6837923 0.0173124 -0.6839587 0.8821142 0.038119 -0.0132915 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7496,-1.838,-.0573;-.1942,-2.83,-.3731;.4947,-1.3633,1.259;2.0486,-2.3314,-.143;.6108,-.7239,-1.0375;-.2098,-.1045,-.9465;1.4535,-.1516,-1.1765;-2.7883,1.9428,1.9353;2.2627,3.609,.2442;-2.0325,-2.2279,-.8791;2.6576,.7419,-1.4301;2.4449,1.5697,-.9345;-1.3966,.8376,-.9506;-1.0688,1.6543,-1.399;3.428,.3604,-.9887;-1.6425,1.1137,-.0387;1.7149,2.8801,-.0716;1.3556,2.4217,.7299;-2.0525,1.3788,1.6681;-2.2984,.4512,1.8957;-2.8112,-1.6541,-.8189;-2.4638,-.7742,-1.0496;-.2658,3.099,-1.989;.4768,3.1074,-1.3467;.142,2.9162,-2.8446;-2.3606,-1.3219,1.9557;-2.6336,-1.483,1.0275;-1.4046,-1.4814,1.9393;.6979,1.4516,1.9901;-.2769,1.542,1.9526;.847,.5244,1.7494; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7496,-1.838,-.0573;-.1942,-2.83,-.3731;.4947,-1.3633,1.259;2.0486,-2.3314,-.143;.6108,-.7239,-1.0375;-.2098,-.1045,-.9465;1.4535,-.1516,-1.1765;-2.7883,1.9428,1.9353;2.2627,3.609,.2442;-2.0325,-2.2279,-.8791;2.6576,.7419,-1.4301;2.4449,1.5697,-.9345;-1.3966,.8376,-.9506;-1.0688,1.6543,-1.399;3.428,.3604,-.9887;-1.6425,1.1137,-.0387;1.7149,2.8801,-.0716;1.3556,2.4217,.7299;-2.0525,1.3788,1.6681;-2.2984,.4512,1.8957;-2.8112,-1.6541,-.8189;-2.4638,-.7742,-1.0496;-.2658,3.099,-1.989;.4768,3.1074,-1.3467;.142,2.9162,-2.8446;-2.3606,-1.3219,1.9557;-2.6336,-1.483,1.0275;-1.4046,-1.4814,1.9393;.6979,1.4516,1.9901;-.2769,1.542,1.9526;.847,.5244,1.7494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF13 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 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1099.6835786709 31 31 31 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) -0.0356078410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405225 0.000000 1.422282 2.299885 0.000000 1.392174 2.309010 2.305979 0.000000 1.490381 2.350520 2.386723 2.334811 0.000000 2.171715 2.785223 2.635437 3.271913 1.032225 0.000000 2.142872 3.245618 2.884300 2.484748 1.028078 1.679772 0.000000 5.548025 5.902247 4.707978 6.781073 5.244300 4.375431 5.662297 0.000000 5.661220 6.919365 5.373932 5.956875 4.811021 4.617484 4.100638 5.581059 0.000000 2.927079 1.999470 3.421397 4.148227 3.045372 2.799250 4.068374 5.087882 7.333510 0.000000 3.490093 4.691316 4.042452 3.387166 2.547973 3.028599 1.520730 6.513480 3.343582 5.578601 0.000000 3.905876 5.161154 4.149411 4.000326 2.938608 3.138591 2.001107 5.980062 2.362475 5.871339 0.987988 0.000000 3.544373 3.902571 3.647324 4.750132 2.544701 1.515194 3.025251 3.389154 4.743264 3.131592 4.083566 3.910665 0.000000 4.159630 4.682507 4.314558 5.213560 2.933864 2.008901 3.110022 3.762672 4.197615 4.033690 3.836568 3.545257 0.987717 0.000000 3.588088 4.866040 4.077736 3.140746 3.019099 3.667691 2.048504 7.049511 3.664846 6.043942 0.966377 1.559421 4.848283 4.697178 0.000000 3.799280 4.214438 3.519500 5.050096 3.074389 2.088194 3.532755 2.428327 4.642989 3.467645 4.534885 4.209214 0.983978 1.572266 5.213449 0.000000 4.815793 6.028292 4.611472 5.222690 3.891150 3.657546 3.237317 5.018398 0.964964 6.386459 2.702999 1.730525 3.824331 3.318639 3.181923 3.793850 0.000000 4.373927 5.585531 3.917531 4.882042 3.684213 3.412093 3.204001 4.342068 1.571138 5.973844 3.030285 2.163996 3.592711 3.316427 3.390780 3.360063 0.990780 0.000000 4.601712 5.033170 3.764874 5.819294 4.339907 3.525835 4.767082 0.964813 5.061823 4.415497 5.673555 5.199671 2.753233 3.232765 6.175058 1.775208 4.412862 3.685458 0.000000 4.283124 4.510154 3.391086 5.549428 4.295207 3.570653 4.886573 1.570391 5.788160 3.866298 5.975617 5.635667 3.010642 3.716841 6.412526 2.147323 5.086874 4.312015 0.986217 0.000000 3.645951 2.903413 3.915463 4.953025 3.552864 3.030589 4.535669 4.530261 7.387434 0.969118 6.001810 6.167055 2.868238 3.783883 6.558546 3.104004 6.449969 6.030929 3.994823 3.473374 0.000000 3.527368 3.136050 3.798604 4.858835 3.075054 2.353628 3.968465 4.049290 6.574678 1.525888 5.354654 5.440849 1.935639 2.822384 6.000404 2.293586 5.636648 5.288471 3.491437 3.194363 0.973674 0.000000 5.397842 6.145692 5.571399 6.185001 4.035964 3.369323 3.765998 4.806209 3.411887 5.720983 3.796721 3.286172 2.733335 1.755018 4.705869 3.104944 2.765430 3.237316 4.418775 5.121856 5.517250 4.551453 0.000000 5.117946 6.053950 5.174657 5.787912 3.846103 3.308711 3.406406 4.773753 2.443804 5.914465 3.218426 2.531336 2.969598 2.122043 4.047643 3.190205 1.791752 2.356853 4.298191 5.026988 5.810414 4.878766 0.981904 0.000000 5.544439 6.264216 5.939578 6.202546 4.090985 3.584845 3.730149 5.690499 3.810292 5.920664 3.613419 3.280984 3.205545 2.268970 4.557889 3.782469 3.188239 3.807168 5.248238 5.873919 5.806262 4.861266 0.965332 1.546716 0.000000 3.740512 3.519990 2.939315 4.986391 4.259808 3.811910 5.072167 3.292631 6.972622 2.994047 6.395694 6.309320 3.746845 4.666961 6.708760 3.228784 6.194826 5.415408 2.733366 1.775253 2.830443 3.056490 6.284356 6.210892 6.875142 0.000000 3.570592 3.118779 3.139168 4.900309 3.920075 3.416425 4.830581 3.547341 7.107440 2.133405 6.243971 6.241812 3.290598 4.263717 6.648834 2.976842 6.257305 5.590043 2.989579 2.146471 1.862768 2.201243 5.975000 6.031849 6.484645 0.980805 0.000000 2.958685 2.937799 2.020857 4.121007 3.673804 3.413376 4.432218 3.693118 6.498730 2.982434 5.726848 5.690896 3.705218 4.592305 5.942991 3.271540 5.726835 4.930973 2.945095 2.129738 3.100922 3.248892 6.140685 5.949267 6.679543 0.969351 1.530341 0.000000 3.874968 4.971122 2.915364 4.548168 3.729194 3.445125 3.628796 3.520965 3.186041 5.406103 4.005218 3.408717 3.662082 3.827266 4.185380 3.115643 2.706519 1.720921 2.770082 3.160285 5.463384 4.918314 4.413113 3.731550 5.082138 4.128878 4.542810 3.609018 0.000000 4.064135 4.952718 3.084959 4.980241 3.855304 3.334715 3.956463 2.543165 3.693349 5.031174 4.549104 3.967969 3.190317 3.445746 4.875853 2.452236 3.139302 2.221242 1.805600 2.297696 4.931343 4.377247 4.238024 3.728836 5.007746 3.541667 3.944634 3.226790 0.979680 0.000000 2.975604 4.103770 1.981936 3.630527 3.062851 2.963180 3.063555 3.906611 3.712677 4.772435 3.665305 3.293804 3.524408 3.854780 3.766344 3.121235 3.101317 2.213017 3.023862 3.149730 4.972341 4.525739 4.673597 4.049004 5.227092 3.706797 4.082385 3.021414 0.969461 1.529706 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1746,1.6239,.1013;2.39,1.4655,-.5861;1.2005,.8175,1.2725;.9584,2.9558,.4439;.065,1.189,-.7937;-.051,.1763,-.9564;-.8525,1.6071,-.5932;.1066,-3.7513,.9654;-4.0962,-.0905,1.2541;2.631,-.2014,-1.6637;-2.2408,2.1796,-.3533;-2.7269,1.4411,.0876;-.2897,-1.2762,-1.3156;-1.2434,-1.3199,-1.569;-2.1785,2.8847,.3045;-.1942,-1.8632,-.5317;-3.2918,-.0668,.7216;-2.5447,-.3307,1.3166;.1744,-2.7893,.9372;1.1317,-2.5624,1.0058;2.5266,-1.148,-1.8434;1.5611,-1.2671,-1.8824;-2.9884,-1.2712,-1.7492;-3.1969,-.8465,-.8887;-3.2267,-.6171,-2.4181;2.6807,-1.6985,.9287;2.7295,-1.587,-.0445;2.3595,-.8376,1.2374;-1.1146,-.6899,2.2038;-.7384,-1.5154,1.8339;-.4544,-.0187,1.9727; 0.5199743 0.4150930 0.3301434 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= 394 RedAO= T EigKep= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04338473367 -1013.04338473 1 1.009737812389e+03 -4.598760591551e+03 1.476319682147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT138.400S Fri Sep 30 00:32:49 2022 -24.65849 -24.65439 -24.65191 -19.16556 -19.13782 -19.13300 -19.13292 -19.12991 -19.12675 -19.12507 -19.12396 -19.12355 -6.87449 -1.21238 -1.16855 -1.16774 -1.06602 -1.03172 -1.03012 -1.02126 -1.01818 -1.01449 -1.00909 -1.00389 -1.00102 -0.59923 -0.58495 -0.55304 -0.55097 -0.54559 -0.53864 -0.53808 -0.53388 -0.53227 -0.53058 -0.52035 -0.51138 -0.50384 -0.44504 -0.44238 -0.43493 -0.43324 -0.42776 -0.41184 -0.40955 -0.40402 -0.40250 -0.40047 -0.39102 -0.38524 -0.38055 -0.37456 -0.37103 -0.33908 -0.33645 -0.33416 -0.33178 -0.32579 -0.32463 -0.32289 -0.32072 -0.00495 0.01979 0.02435 0.03159 0.05541 0.06052 0.06663 0.08310 0.08625 0.10491 0.11343 0.11827 0.12623 0.12861 0.13247 0.13512 0.14202 0.15258 0.16070 0.16393 0.16695 0.17185 0.17898 0.18277 0.18583 0.19330 0.20288 0.20478 0.21214 0.21654 0.21726 0.21870 0.22291 0.23227 0.23815 0.24258 0.24540 0.24842 0.25586 0.25710 0.26188 0.26540 0.26951 0.27339 0.27730 0.27993 0.28602 0.28839 0.29381 0.29809 0.30499 0.30615 0.30916 0.31211 0.32217 0.32987 0.34338 0.35614 0.35851 0.37673 0.38404 0.39224 0.41196 0.42585 0.42785 0.43859 0.45130 0.47477 0.48592 0.48875 0.49446 0.50555 0.51610 0.52560 0.53801 0.54246 0.54771 0.55960 0.56045 0.56511 0.57208 0.58070 0.59090 0.59385 0.59949 0.60553 0.62259 0.63689 0.64863 0.66696 0.67298 0.67859 0.69462 0.70955 0.72906 0.77270 0.92744 0.93808 0.94940 0.95501 0.96448 0.97675 0.98178 0.99258 1.00149 1.01761 1.02532 1.02767 1.03773 1.05057 1.05542 1.06024 1.07091 1.07188 1.08573 1.09308 1.09858 1.10410 1.10821 1.11359 1.11919 1.13443 1.15824 1.17688 1.19041 1.23279 1.25676 1.26343 1.27404 1.29689 1.30030 1.30907 1.31461 1.31703 1.32647 1.33362 1.34236 1.35115 1.35566 1.37612 1.38018 1.38344 1.39288 1.39821 1.40216 1.42254 1.42555 1.43395 1.44692 1.44978 1.47223 1.47576 1.49336 1.50381 1.50711 1.51557 1.52278 1.53338 1.54976 1.56153 1.57881 1.58343 1.59714 1.60411 1.61688 1.64911 1.65282 1.66595 1.68706 1.69258 1.70205 1.71369 1.73440 1.75392 1.77834 1.78650 1.79862 1.81254 1.83764 1.86551 1.90204 1.97014 2.01324 2.01562 2.03403 2.04669 2.05417 2.08720 2.12421 2.16013 2.16315 2.17984 2.20447 2.24110 2.28303 2.29811 2.31976 2.33283 2.34572 2.37107 2.37837 2.38902 2.41467 2.44275 2.45360 2.45610 2.56850 2.58457 2.60958 2.64749 2.66104 2.67975 2.68859 2.71481 2.71864 2.73382 2.75330 2.76207 2.79131 2.81949 2.85674 2.87676 2.90767 2.95121 3.07619 3.07826 3.08526 3.10925 3.11462 3.12031 3.12296 3.14023 3.14980 3.15542 3.15901 3.16113 3.17608 3.18663 3.19933 3.21409 3.22986 3.27048 3.29332 3.30058 3.31704 3.32852 3.33157 3.35713 3.37314 3.38159 3.47518 3.64074 3.67868 3.68406 3.70443 3.71280 3.72807 3.74740 3.75471 3.77865 3.79676 3.80007 3.81434 3.82329 3.83398 3.83941 3.88338 3.89552 3.90072 3.90341 3.92571 3.92808 3.93301 3.94109 3.95282 3.96135 3.97235 4.00843 4.08409 4.23724 4.24979 4.38427 4.63477 4.65034 4.97824 5.00985 5.01813 5.02687 5.02836 5.05218 5.05330 5.08914 5.11471 5.36228 5.38637 5.40198 5.43521 5.44672 5.45789 5.47235 5.49020 5.57691 5.64099 5.64701 5.66355 5.67035 5.68338 5.68996 5.69664 5.74581 5.79454 6.32072 6.32520 6.34985 6.40964 6.43566 6.43767 6.49522 6.61538 6.62292 14.54906 49.88118 49.88965 49.90728 49.91318 49.92272 49.93598 49.94848 49.95104 49.98976 66.82494 66.83990 66.85194 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 28 29 30 31 B F F F 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 1.010386 -0.422169 -0.428374 -0.421934 -0.978279 0.583280 0.620740 0.367838 0.355600 0.300541 -0.762336 0.443501 -0.896680 0.477277 0.331766 0.436319 -0.750002 0.384675 -0.787479 0.393474 -0.638621 0.346070 -0.707416 0.400491 0.307174 -0.669883 0.362680 0.309447 -0.640197 0.375201 0.296910 -0.00000 -10.5803 -1.9895 1.1597 10.8280 -85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134 1.6466 2.4951 -4.1418 -6.9535 -2.5016 -3.1134 -135.1407 -61.2889 -15.3801 -28.3425 43.8332 31.7356 -30.0099 19.5828 30.6442 -5.2428 -1886.0454 -1224.0146 -869.9709 34.0061 -102.1760 -77.3629 -55.7118 88.5956 -6.7868 -691.7627 -467.2045 -409.1034 -11.8616 -56.5198 16.5291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433847 RMSD=3.672e-09 Dipole=1.4980519,3.973557,-0.3389987 Quadrupole=4.3778709,-2.8730597,-1.5048112,2.8160905,-4.0360851,1.9215779 PG=C01 [X(B1F3H18O9)] 0 0.7496172044 -1.8379526523 -0.0572530659 0 -0.1942148469 -2.8299701366 -0.3730668704 0 0.4946913155 -1.3632925665 1.2590285487 0 2.048565679 -2.3314361824 -0.1430099244 0 0.6108132535 -0.7239414294 -1.0375326515 0 -0.2098361677 -0.1044706167 -0.9465412308 0 1.4534554366 -0.1515863694 -1.1764852038 0 -2.7882601784 1.942754036 1.9352976083 0 2.2627066131 3.6089792937 0.2442496544 0 -2.0325198642 -2.2279294359 -0.8790929851 0 2.6576108274 0.7418961242 -1.4300933232 0 2.4449135717 1.5697200627 -0.9345254828 0 -1.3965720778 0.8375774756 -0.9505563812 0 -1.068762724 1.6542708618 -1.3990401726 0 3.4280253035 0.3604421874 -0.988686774 0 -1.6424994598 1.1136505948 -0.0386811998 0 1.7148652747 2.8800931117 -0.0715843516 0 1.355558472 2.421676948 0.7299127326 0 -2.0524885083 1.3787578056 1.6680668797 0 -2.29843841 0.4512328494 1.8957290367 0 -2.8111536082 -1.6540898981 -0.8188733277 0 -2.4638055634 -0.7742242256 -1.0495826414 0 -0.2658430325 3.0990422019 -1.9889931349 0 0.4768212284 3.1073714015 -1.3467186311 0 0.1420192234 2.9162275927 -2.8446179532 0 -2.3605774915 -1.3219193283 1.9556632598 0 -2.6336386833 -1.4829769669 1.0275055795 0 -1.4045682639 -1.4813519573 1.939277679 0 0.6978511079 1.4516098024 1.9900557754 0 -0.2769344604 1.5419633625 1.9526098371 0 0.8470373702 0.5244270549 1.749370555 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7496,-1.838,-.0573;-.1942,-2.83,-.3731;.4947,-1.3633,1.259;2.0486,-2.3314,-.143;.6108,-.7239,-1.0375;-.2098,-.1045,-.9465;1.4535,-.1516,-1.1765;-2.7883,1.9428,1.9353;2.2627,3.609,.2442;-2.0325,-2.2279,-.8791;2.6576,.7419,-1.4301;2.4449,1.5697,-.9345;-1.3966,.8376,-.9506;-1.0688,1.6543,-1.399;3.428,.3604,-.9887;-1.6425,1.1137,-.0387;1.7149,2.8801,-.0716;1.3556,2.4217,.7299;-2.0525,1.3788,1.6681;-2.2984,.4512,1.8957;-2.8112,-1.6541,-.8189;-2.4638,-.7742,-1.0496;-.2658,3.099,-1.989;.4768,3.1074,-1.3467;.142,2.9162,-2.8446;-2.3606,-1.3219,1.9557;-2.6336,-1.483,1.0275;-1.4046,-1.4814,1.9393;.6979,1.4516,1.9901;-.2769,1.542,1.9526;.847,.5244,1.7494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF13 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 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1099.6835786709 31 31 31 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) -0.0356078410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405225 0.000000 1.422282 2.299885 0.000000 1.392174 2.309010 2.305979 0.000000 1.490381 2.350520 2.386723 2.334811 0.000000 2.171715 2.785223 2.635437 3.271913 1.032225 0.000000 2.142872 3.245618 2.884300 2.484748 1.028078 1.679772 0.000000 5.548025 5.902247 4.707978 6.781073 5.244300 4.375431 5.662297 0.000000 5.661220 6.919365 5.373932 5.956875 4.811021 4.617484 4.100638 5.581059 0.000000 2.927079 1.999470 3.421397 4.148227 3.045372 2.799250 4.068374 5.087882 7.333510 0.000000 3.490093 4.691316 4.042452 3.387166 2.547973 3.028599 1.520730 6.513480 3.343582 5.578601 0.000000 3.905876 5.161154 4.149411 4.000326 2.938608 3.138591 2.001107 5.980062 2.362475 5.871339 0.987988 0.000000 3.544373 3.902571 3.647324 4.750132 2.544701 1.515194 3.025251 3.389154 4.743264 3.131592 4.083566 3.910665 0.000000 4.159630 4.682507 4.314558 5.213560 2.933864 2.008901 3.110022 3.762672 4.197615 4.033690 3.836568 3.545257 0.987717 0.000000 3.588088 4.866040 4.077736 3.140746 3.019099 3.667691 2.048504 7.049511 3.664846 6.043942 0.966377 1.559421 4.848283 4.697178 0.000000 3.799280 4.214438 3.519500 5.050096 3.074389 2.088194 3.532755 2.428327 4.642989 3.467645 4.534885 4.209214 0.983978 1.572266 5.213449 0.000000 4.815793 6.028292 4.611472 5.222690 3.891150 3.657546 3.237317 5.018398 0.964964 6.386459 2.702999 1.730525 3.824331 3.318639 3.181923 3.793850 0.000000 4.373927 5.585531 3.917531 4.882042 3.684213 3.412093 3.204001 4.342068 1.571138 5.973844 3.030285 2.163996 3.592711 3.316427 3.390780 3.360063 0.990780 0.000000 4.601712 5.033170 3.764874 5.819294 4.339907 3.525835 4.767082 0.964813 5.061823 4.415497 5.673555 5.199671 2.753233 3.232765 6.175058 1.775208 4.412862 3.685458 0.000000 4.283124 4.510154 3.391086 5.549428 4.295207 3.570653 4.886573 1.570391 5.788160 3.866298 5.975617 5.635667 3.010642 3.716841 6.412526 2.147323 5.086874 4.312015 0.986217 0.000000 3.645951 2.903413 3.915463 4.953025 3.552864 3.030589 4.535669 4.530261 7.387434 0.969118 6.001810 6.167055 2.868238 3.783883 6.558546 3.104004 6.449969 6.030929 3.994823 3.473374 0.000000 3.527368 3.136050 3.798604 4.858835 3.075054 2.353628 3.968465 4.049290 6.574678 1.525888 5.354654 5.440849 1.935639 2.822384 6.000404 2.293586 5.636648 5.288471 3.491437 3.194363 0.973674 0.000000 5.397842 6.145692 5.571399 6.185001 4.035964 3.369323 3.765998 4.806209 3.411887 5.720983 3.796721 3.286172 2.733335 1.755018 4.705869 3.104944 2.765430 3.237316 4.418775 5.121856 5.517250 4.551453 0.000000 5.117946 6.053950 5.174657 5.787912 3.846103 3.308711 3.406406 4.773753 2.443804 5.914465 3.218426 2.531336 2.969598 2.122043 4.047643 3.190205 1.791752 2.356853 4.298191 5.026988 5.810414 4.878766 0.981904 0.000000 5.544439 6.264216 5.939578 6.202546 4.090985 3.584845 3.730149 5.690499 3.810292 5.920664 3.613419 3.280984 3.205545 2.268970 4.557889 3.782469 3.188239 3.807168 5.248238 5.873919 5.806262 4.861266 0.965332 1.546716 0.000000 3.740512 3.519990 2.939315 4.986391 4.259808 3.811910 5.072167 3.292631 6.972622 2.994047 6.395694 6.309320 3.746845 4.666961 6.708760 3.228784 6.194826 5.415408 2.733366 1.775253 2.830443 3.056490 6.284356 6.210892 6.875142 0.000000 3.570592 3.118779 3.139168 4.900309 3.920075 3.416425 4.830581 3.547341 7.107440 2.133405 6.243971 6.241812 3.290598 4.263717 6.648834 2.976842 6.257305 5.590043 2.989579 2.146471 1.862768 2.201243 5.975000 6.031849 6.484645 0.980805 0.000000 2.958685 2.937799 2.020857 4.121007 3.673804 3.413376 4.432218 3.693118 6.498730 2.982434 5.726848 5.690896 3.705218 4.592305 5.942991 3.271540 5.726835 4.930973 2.945095 2.129738 3.100922 3.248892 6.140685 5.949267 6.679543 0.969351 1.530341 0.000000 3.874968 4.971122 2.915364 4.548168 3.729194 3.445125 3.628796 3.520965 3.186041 5.406103 4.005218 3.408717 3.662082 3.827266 4.185380 3.115643 2.706519 1.720921 2.770082 3.160285 5.463384 4.918314 4.413113 3.731550 5.082138 4.128878 4.542810 3.609018 0.000000 4.064135 4.952718 3.084959 4.980241 3.855304 3.334715 3.956463 2.543165 3.693349 5.031174 4.549104 3.967969 3.190317 3.445746 4.875853 2.452236 3.139302 2.221242 1.805600 2.297696 4.931343 4.377247 4.238024 3.728836 5.007746 3.541667 3.944634 3.226790 0.979680 0.000000 2.975604 4.103770 1.981936 3.630527 3.062851 2.963180 3.063555 3.906611 3.712677 4.772435 3.665305 3.293804 3.524408 3.854780 3.766344 3.121235 3.101317 2.213017 3.023862 3.149730 4.972341 4.525739 4.673597 4.049004 5.227092 3.706797 4.082385 3.021414 0.969461 1.529706 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1746,1.6239,.1013;2.39,1.4655,-.5861;1.2005,.8175,1.2725;.9584,2.9558,.4439;.065,1.189,-.7937;-.051,.1763,-.9564;-.8525,1.6071,-.5932;.1066,-3.7513,.9654;-4.0962,-.0905,1.2541;2.631,-.2014,-1.6637;-2.2408,2.1796,-.3533;-2.7269,1.4411,.0876;-.2897,-1.2762,-1.3156;-1.2434,-1.3199,-1.569;-2.1785,2.8847,.3045;-.1942,-1.8632,-.5317;-3.2918,-.0668,.7216;-2.5447,-.3307,1.3166;.1744,-2.7893,.9372;1.1317,-2.5624,1.0058;2.5266,-1.148,-1.8434;1.5611,-1.2671,-1.8824;-2.9884,-1.2712,-1.7492;-3.1969,-.8465,-.8887;-3.2267,-.6171,-2.4181;2.6807,-1.6985,.9287;2.7295,-1.587,-.0445;2.3595,-.8376,1.2374;-1.1146,-.6899,2.2038;-.7384,-1.5154,1.8339;-.4544,-.0187,1.9727; 0.5199743 0.4150930 0.3301434 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= 394 RedAO= T EigKep= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04338473367 -1013.04338473 1 1.009737812389e+03 -4.598760591551e+03 1.476319682147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.8059 158.83 0.0308 0.000 60 62 0.34943 61 62 0.56620 -1012.75652151 2 Singlet-A 7.8387 158.17 0.0061 0.000 60 62 0.56628 61 62 -0.34014 61 63 -0.16712 3 Singlet-A 7.9134 156.68 0.1050 0.000 58 63 -0.14048 59 62 0.65021 59 63 0.12135 4 Singlet-A 7.9367 156.22 0.0630 0.000 58 62 0.64929 58 64 -0.10327 59 63 -0.13229 60 62 -0.10298 5 Singlet-A 8.0676 153.68 0.0441 0.000 57 62 0.65783 57 63 -0.17699 6 Singlet-A 8.1465 152.19 0.0566 0.000 55 62 -0.17360 56 62 0.63797 56 64 -0.12214 7 Singlet-A 8.1896 151.39 0.0684 0.000 54 62 -0.27145 54 63 0.12370 55 62 0.57861 56 62 0.18270 8 Singlet-A 8.2541 150.21 0.0674 0.000 54 62 0.60061 54 63 -0.10526 55 62 0.30452 9 Singlet-A 8.5825 144.46 0.0170 0.000 60 62 0.11902 60 63 -0.17562 61 62 -0.19957 61 63 0.61686 10 Singlet-A 8.6805 142.83 0.0174 0.000 58 63 -0.11437 59 62 -0.12898 59 63 0.23314 60 63 0.57607 61 63 0.18405 61 65 0.11001 11 Singlet-A 8.6972 142.56 0.0138 0.000 58 62 0.16563 58 63 -0.16853 59 62 -0.11629 59 63 0.53022 60 63 -0.25426 61 64 -0.15948 12 Singlet-A 8.7290 142.04 0.0133 0.000 58 63 0.50416 58 66 -0.10252 59 62 0.14820 59 64 0.11155 60 63 0.13521 60 64 -0.22996 61 64 -0.19404 61 65 -0.11421 13 Singlet-A 8.7945 140.98 0.0038 0.000 58 63 0.22316 59 63 0.24480 60 64 0.26828 61 64 0.49746 14 Singlet-A 8.8358 140.32 0.0003 0.000 60 64 0.55250 61 64 -0.37769 15 Singlet-A 8.8824 139.58 0.0402 0.000 55 63 0.14105 58 63 -0.29914 58 64 0.33982 59 64 0.33970 60 63 0.11490 61 65 -0.23821 16 Singlet-A 8.8972 139.35 0.0189 0.000 54 63 -0.11743 57 62 0.20557 57 63 0.60657 57 64 0.10185 57 66 -0.10164 17 Singlet-A 8.9220 138.96 0.0079 0.000 58 64 -0.44156 59 64 0.49637 18 Singlet-A 8.9365 138.74 0.0028 0.000 56 63 -0.18510 58 64 0.17802 59 63 -0.10890 59 64 0.16638 61 65 0.57479 19 Singlet-A 8.9600 138.38 0.0046 0.000 56 63 0.45122 56 64 -0.17142 57 64 0.14287 60 64 -0.12300 60 65 -0.34529 61 65 0.16712 20 Singlet-A 8.9796 138.07 0.0229 0.000 53 62 0.20212 54 62 -0.17063 54 63 -0.31591 55 63 0.37020 56 63 -0.18040 57 63 -0.10354 57 64 -0.15623 58 64 -0.13751 60 65 -0.21367 PT6963.700S Fri Sep 30 00:47:21 2022 -24.65849 -24.65439 -24.65191 -19.16556 -19.13782 -19.13300 -19.13292 -19.12991 -19.12675 -19.12507 -19.12396 -19.12355 -6.87449 -1.21238 -1.16855 -1.16774 -1.06602 -1.03172 -1.03012 -1.02126 -1.01818 -1.01449 -1.00909 -1.00389 -1.00102 -0.59923 -0.58495 -0.55304 -0.55097 -0.54559 -0.53864 -0.53808 -0.53388 -0.53227 -0.53058 -0.52035 -0.51138 -0.50384 -0.44504 -0.44238 -0.43493 -0.43324 -0.42776 -0.41184 -0.40955 -0.40402 -0.40250 -0.40047 -0.39102 -0.38524 -0.38055 -0.37456 -0.37103 -0.33908 -0.33645 -0.33416 -0.33178 -0.32579 -0.32463 -0.32289 -0.32072 -0.00495 0.01979 0.02435 0.03159 0.05541 0.06052 0.06663 0.08310 0.08625 0.10491 0.11343 0.11827 0.12623 0.12861 0.13247 0.13512 0.14202 0.15258 0.16070 0.16393 0.16695 0.17185 0.17898 0.18277 0.18583 0.19330 0.20288 0.20478 0.21214 0.21654 0.21726 0.21870 0.22291 0.23227 0.23815 0.24258 0.24540 0.24842 0.25586 0.25710 0.26188 0.26540 0.26951 0.27339 0.27730 0.27993 0.28602 0.28839 0.29381 0.29809 0.30499 0.30615 0.30916 0.31211 0.32217 0.32987 0.34338 0.35614 0.35851 0.37673 0.38404 0.39224 0.41196 0.42585 0.42785 0.43859 0.45130 0.47477 0.48592 0.48875 0.49446 0.50555 0.51610 0.52560 0.53801 0.54246 0.54771 0.55960 0.56045 0.56511 0.57208 0.58070 0.59090 0.59385 0.59949 0.60553 0.62259 0.63689 0.64863 0.66696 0.67298 0.67859 0.69462 0.70955 0.72906 0.77270 0.92744 0.93808 0.94940 0.95501 0.96448 0.97675 0.98178 0.99258 1.00149 1.01761 1.02532 1.02767 1.03773 1.05057 1.05542 1.06024 1.07091 1.07188 1.08573 1.09308 1.09858 1.10410 1.10821 1.11359 1.11919 1.13443 1.15824 1.17688 1.19041 1.23279 1.25676 1.26343 1.27404 1.29689 1.30030 1.30907 1.31461 1.31703 1.32647 1.33362 1.34236 1.35115 1.35566 1.37612 1.38018 1.38344 1.39288 1.39821 1.40216 1.42254 1.42555 1.43395 1.44692 1.44978 1.47223 1.47576 1.49336 1.50381 1.50711 1.51557 1.52278 1.53338 1.54976 1.56153 1.57881 1.58343 1.59714 1.60411 1.61688 1.64911 1.65282 1.66595 1.68706 1.69258 1.70205 1.71369 1.73440 1.75392 1.77834 1.78650 1.79862 1.81254 1.83764 1.86551 1.90204 1.97014 2.01324 2.01562 2.03403 2.04669 2.05417 2.08720 2.12421 2.16013 2.16315 2.17984 2.20447 2.24110 2.28303 2.29811 2.31976 2.33283 2.34572 2.37107 2.37837 2.38902 2.41467 2.44275 2.45360 2.45610 2.56850 2.58457 2.60958 2.64749 2.66104 2.67975 2.68859 2.71481 2.71864 2.73382 2.75330 2.76207 2.79131 2.81949 2.85674 2.87676 2.90767 2.95121 3.07619 3.07826 3.08526 3.10925 3.11462 3.12031 3.12296 3.14023 3.14980 3.15542 3.15901 3.16113 3.17608 3.18663 3.19933 3.21409 3.22986 3.27048 3.29332 3.30058 3.31704 3.32852 3.33157 3.35713 3.37314 3.38159 3.47518 3.64074 3.67868 3.68406 3.70443 3.71280 3.72807 3.74740 3.75471 3.77865 3.79676 3.80007 3.81434 3.82329 3.83398 3.83941 3.88338 3.89552 3.90072 3.90341 3.92571 3.92808 3.93301 3.94109 3.95282 3.96135 3.97235 4.00843 4.08409 4.23724 4.24979 4.38427 4.63477 4.65034 4.97824 5.00985 5.01813 5.02687 5.02836 5.05218 5.05330 5.08914 5.11471 5.36228 5.38637 5.40198 5.43521 5.44672 5.45789 5.47235 5.49020 5.57691 5.64099 5.64701 5.66355 5.67035 5.68338 5.68996 5.69664 5.74581 5.79454 6.32072 6.32520 6.34985 6.40964 6.43566 6.43767 6.49522 6.61538 6.62292 14.54906 49.88118 49.88965 49.90728 49.91318 49.92272 49.93598 49.94848 49.95104 49.98976 66.82494 66.83990 66.85194 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 28 29 30 31 B F F F 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 1.010386 -0.422169 -0.428374 -0.421934 -0.978279 0.583280 0.620740 0.367838 0.355600 0.300541 -0.762336 0.443501 -0.896680 0.477277 0.331766 0.436319 -0.750002 0.384675 -0.787479 0.393474 -0.638621 0.346070 -0.707416 0.400491 0.307174 -0.669883 0.362680 0.309447 -0.640197 0.375201 0.296910 -0.00000 -10.5803 -1.9895 1.1597 10.8280 -85.7776 -84.9291 -91.5660 -6.9535 -2.5016 -3.1134 1.6466 2.4951 -4.1418 -6.9535 -2.5016 -3.1134 -135.1407 -61.2889 -15.3801 -28.3425 43.8332 31.7356 -30.0099 19.5828 30.6442 -5.2428 -1886.0454 -1224.0146 -869.9709 34.0061 -102.1760 -77.3629 -55.7118 88.5956 -6.7868 -691.7627 -467.2045 -409.1034 -11.8616 -56.5198 16.5291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433847 RMSD=3.672e-09 PG=C01 [X(B1F3H18O9)] 0 0.7496172044 -1.8379526523 -0.0572530659 0 -0.1942148469 -2.8299701366 -0.3730668704 0 0.4946913155 -1.3632925665 1.2590285487 0 2.048565679 -2.3314361824 -0.1430099244 0 0.6108132535 -0.7239414294 -1.0375326515 0 -0.2098361677 -0.1044706167 -0.9465412308 0 1.4534554366 -0.1515863694 -1.1764852038 0 -2.7882601784 1.942754036 1.9352976083 0 2.2627066131 3.6089792937 0.2442496544 0 -2.0325198642 -2.2279294359 -0.8790929851 0 2.6576108274 0.7418961242 -1.4300933232 0 2.4449135717 1.5697200627 -0.9345254828 0 -1.3965720778 0.8375774756 -0.9505563812 0 -1.068762724 1.6542708618 -1.3990401726 0 3.4280253035 0.3604421874 -0.988686774 0 -1.6424994598 1.1136505948 -0.0386811998 0 1.7148652747 2.8800931117 -0.0715843516 0 1.355558472 2.421676948 0.7299127326 0 -2.0524885083 1.3787578056 1.6680668797 0 -2.29843841 0.4512328494 1.8957290367 0 -2.8111536082 -1.6540898981 -0.8188733277 0 -2.4638055634 -0.7742242256 -1.0495826414 0 -0.2658430325 3.0990422019 -1.9889931349 0 0.4768212284 3.1073714015 -1.3467186311 0 0.1420192234 2.9162275927 -2.8446179532 0 -2.3605774915 -1.3219193283 1.9556632598 0 -2.6336386833 -1.4829769669 1.0275055795 0 -1.4045682639 -1.4813519573 1.939277679 0 0.6978511079 1.4516098024 1.9900557754 0 -0.2769344604 1.5419633625 1.9526098371 0 0.8470373702 0.5244270549 1.749370555 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7496,-1.838,-.0573;-.1942,-2.83,-.3731;.4947,-1.3633,1.259;2.0486,-2.3314,-.143;.6108,-.7239,-1.0375;-.2098,-.1045,-.9465;1.4535,-.1516,-1.1765;-2.7883,1.9428,1.9353;2.2627,3.609,.2442;-2.0325,-2.2279,-.8791;2.6576,.7419,-1.4301;2.4449,1.5697,-.9345;-1.3966,.8376,-.9506;-1.0688,1.6543,-1.399;3.428,.3604,-.9887;-1.6425,1.1137,-.0387;1.7149,2.8801,-.0716;1.3556,2.4217,.7299;-2.0525,1.3788,1.6681;-2.2984,.4512,1.8957;-2.8112,-1.6541,-.8189;-2.4638,-.7742,-1.0496;-.2658,3.099,-1.989;.4768,3.1074,-1.3467;.142,2.9162,-2.8446;-2.3606,-1.3219,1.9557;-2.6336,-1.483,1.0275;-1.4046,-1.4814,1.9393;.6979,1.4516,1.9901;-.2769,1.542,1.9526;.847,.5244,1.7494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF13 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 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 747 A 669 A 669 952 747 61 61 1099.6835786709 31 31 31 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) -0.0356078410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405225 0.000000 1.422282 2.299885 0.000000 1.392174 2.309010 2.305979 0.000000 1.490381 2.350520 2.386723 2.334811 0.000000 2.171715 2.785223 2.635437 3.271913 1.032225 0.000000 2.142872 3.245618 2.884300 2.484748 1.028078 1.679772 0.000000 5.548025 5.902247 4.707978 6.781073 5.244300 4.375431 5.662297 0.000000 5.661220 6.919365 5.373932 5.956875 4.811021 4.617484 4.100638 5.581059 0.000000 2.927079 1.999470 3.421397 4.148227 3.045372 2.799250 4.068374 5.087882 7.333510 0.000000 3.490093 4.691316 4.042452 3.387166 2.547973 3.028599 1.520730 6.513480 3.343582 5.578601 0.000000 3.905876 5.161154 4.149411 4.000326 2.938608 3.138591 2.001107 5.980062 2.362475 5.871339 0.987988 0.000000 3.544373 3.902571 3.647324 4.750132 2.544701 1.515194 3.025251 3.389154 4.743264 3.131592 4.083566 3.910665 0.000000 4.159630 4.682507 4.314558 5.213560 2.933864 2.008901 3.110022 3.762672 4.197615 4.033690 3.836568 3.545257 0.987717 0.000000 3.588088 4.866040 4.077736 3.140746 3.019099 3.667691 2.048504 7.049511 3.664846 6.043942 0.966377 1.559421 4.848283 4.697178 0.000000 3.799280 4.214438 3.519500 5.050096 3.074389 2.088194 3.532755 2.428327 4.642989 3.467645 4.534885 4.209214 0.983978 1.572266 5.213449 0.000000 4.815793 6.028292 4.611472 5.222690 3.891150 3.657546 3.237317 5.018398 0.964964 6.386459 2.702999 1.730525 3.824331 3.318639 3.181923 3.793850 0.000000 4.373927 5.585531 3.917531 4.882042 3.684213 3.412093 3.204001 4.342068 1.571138 5.973844 3.030285 2.163996 3.592711 3.316427 3.390780 3.360063 0.990780 0.000000 4.601712 5.033170 3.764874 5.819294 4.339907 3.525835 4.767082 0.964813 5.061823 4.415497 5.673555 5.199671 2.753233 3.232765 6.175058 1.775208 4.412862 3.685458 0.000000 4.283124 4.510154 3.391086 5.549428 4.295207 3.570653 4.886573 1.570391 5.788160 3.866298 5.975617 5.635667 3.010642 3.716841 6.412526 2.147323 5.086874 4.312015 0.986217 0.000000 3.645951 2.903413 3.915463 4.953025 3.552864 3.030589 4.535669 4.530261 7.387434 0.969118 6.001810 6.167055 2.868238 3.783883 6.558546 3.104004 6.449969 6.030929 3.994823 3.473374 0.000000 3.527368 3.136050 3.798604 4.858835 3.075054 2.353628 3.968465 4.049290 6.574678 1.525888 5.354654 5.440849 1.935639 2.822384 6.000404 2.293586 5.636648 5.288471 3.491437 3.194363 0.973674 0.000000 5.397842 6.145692 5.571399 6.185001 4.035964 3.369323 3.765998 4.806209 3.411887 5.720983 3.796721 3.286172 2.733335 1.755018 4.705869 3.104944 2.765430 3.237316 4.418775 5.121856 5.517250 4.551453 0.000000 5.117946 6.053950 5.174657 5.787912 3.846103 3.308711 3.406406 4.773753 2.443804 5.914465 3.218426 2.531336 2.969598 2.122043 4.047643 3.190205 1.791752 2.356853 4.298191 5.026988 5.810414 4.878766 0.981904 0.000000 5.544439 6.264216 5.939578 6.202546 4.090985 3.584845 3.730149 5.690499 3.810292 5.920664 3.613419 3.280984 3.205545 2.268970 4.557889 3.782469 3.188239 3.807168 5.248238 5.873919 5.806262 4.861266 0.965332 1.546716 0.000000 3.740512 3.519990 2.939315 4.986391 4.259808 3.811910 5.072167 3.292631 6.972622 2.994047 6.395694 6.309320 3.746845 4.666961 6.708760 3.228784 6.194826 5.415408 2.733366 1.775253 2.830443 3.056490 6.284356 6.210892 6.875142 0.000000 3.570592 3.118779 3.139168 4.900309 3.920075 3.416425 4.830581 3.547341 7.107440 2.133405 6.243971 6.241812 3.290598 4.263717 6.648834 2.976842 6.257305 5.590043 2.989579 2.146471 1.862768 2.201243 5.975000 6.031849 6.484645 0.980805 0.000000 2.958685 2.937799 2.020857 4.121007 3.673804 3.413376 4.432218 3.693118 6.498730 2.982434 5.726848 5.690896 3.705218 4.592305 5.942991 3.271540 5.726835 4.930973 2.945095 2.129738 3.100922 3.248892 6.140685 5.949267 6.679543 0.969351 1.530341 0.000000 3.874968 4.971122 2.915364 4.548168 3.729194 3.445125 3.628796 3.520965 3.186041 5.406103 4.005218 3.408717 3.662082 3.827266 4.185380 3.115643 2.706519 1.720921 2.770082 3.160285 5.463384 4.918314 4.413113 3.731550 5.082138 4.128878 4.542810 3.609018 0.000000 4.064135 4.952718 3.084959 4.980241 3.855304 3.334715 3.956463 2.543165 3.693349 5.031174 4.549104 3.967969 3.190317 3.445746 4.875853 2.452236 3.139302 2.221242 1.805600 2.297696 4.931343 4.377247 4.238024 3.728836 5.007746 3.541667 3.944634 3.226790 0.979680 0.000000 2.975604 4.103770 1.981936 3.630527 3.062851 2.963180 3.063555 3.906611 3.712677 4.772435 3.665305 3.293804 3.524408 3.854780 3.766344 3.121235 3.101317 2.213017 3.023862 3.149730 4.972341 4.525739 4.673597 4.049004 5.227092 3.706797 4.082385 3.021414 0.969461 1.529706 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1746,1.6239,.1013;2.39,1.4655,-.5861;1.2005,.8175,1.2725;.9584,2.9558,.4439;.065,1.189,-.7937;-.051,.1763,-.9564;-.8525,1.6071,-.5932;.1066,-3.7513,.9654;-4.0962,-.0905,1.2541;2.631,-.2014,-1.6637;-2.2408,2.1796,-.3533;-2.7269,1.4411,.0876;-.2897,-1.2762,-1.3156;-1.2434,-1.3199,-1.569;-2.1785,2.8847,.3045;-.1942,-1.8632,-.5317;-3.2918,-.0668,.7216;-2.5447,-.3307,1.3166;.1744,-2.7893,.9372;1.1317,-2.5624,1.0058;2.5266,-1.148,-1.8434;1.5611,-1.2671,-1.8824;-2.9884,-1.2712,-1.7492;-3.1969,-.8465,-.8887;-3.2267,-.6171,-2.4181;2.6807,-1.6985,.9287;2.7295,-1.587,-.0445;2.3595,-.8376,1.2374;-1.1146,-.6899,2.2038;-.7384,-1.5154,1.8339;-.4544,-.0187,1.9727; 0.5199743 0.4150930 0.3301434 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= 669 RedAO= T EigKep= 3.37D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05039602399 -1013.08961637145 -0.039220347460 -1013.08979262880 -0.000176257350 -1013.08994992800 -0.000157299197 -1013.08996000296 -0.000010074955 -1013.08996091121 -0.000000908254 -1013.08996094461 -0.000000033405 -1013.08996095557 -0.000000010955 -1013.08996095564 -0.000000000073 -1013.08996095567 -0.000000000024 -1013.08996096 10 1.009610103293e+03 -4.599128101810e+03 1.476768325281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3461.100S Fri Sep 30 00:54:39 2022 -24.65629 -24.65226 -24.64980 -19.16336 -19.13747 -19.13269 -19.13255 -19.12942 -19.12660 -19.12487 -19.12382 -19.12322 -6.86384 -1.20834 -1.16535 -1.16432 -1.06365 -1.03068 -1.02907 -1.02020 -1.01700 -1.01333 -1.00790 -1.00289 -0.99983 -0.59561 -0.58260 -0.55170 -0.54966 -0.54298 -0.53742 -0.53698 -0.53260 -0.53074 -0.52939 -0.51868 -0.50869 -0.50095 -0.44454 -0.44163 -0.43426 -0.43238 -0.42667 -0.41130 -0.40944 -0.40344 -0.40193 -0.39966 -0.39094 -0.38492 -0.37971 -0.37428 -0.37058 -0.33896 -0.33642 -0.33431 -0.33195 -0.32605 -0.32477 -0.32307 -0.32090 -0.00555 0.01906 0.02363 0.03065 0.05390 0.05912 0.06484 0.08132 0.08477 0.10218 0.11199 0.11624 0.12452 0.12720 0.13019 0.13348 0.14033 0.14936 0.15853 0.16145 0.16435 0.16736 0.17692 0.18026 0.18182 0.18863 0.19788 0.20098 0.20606 0.21029 0.21324 0.21419 0.22053 0.22710 0.23026 0.23660 0.24070 0.24537 0.24911 0.25174 0.25635 0.25904 0.26199 0.26669 0.27331 0.27427 0.27691 0.28371 0.28805 0.29152 0.29289 0.30015 0.30171 0.30423 0.30788 0.31482 0.33295 0.33993 0.34963 0.36781 0.37274 0.38609 0.39299 0.40476 0.40607 0.41559 0.42529 0.43626 0.44844 0.45262 0.46196 0.47415 0.47902 0.49280 0.50228 0.50666 0.50973 0.51648 0.52629 0.52864 0.53244 0.53649 0.54400 0.54872 0.55585 0.56193 0.56867 0.57410 0.58070 0.59392 0.60232 0.60784 0.61154 0.62371 0.62913 0.63869 0.64512 0.65286 0.66222 0.66711 0.67821 0.68078 0.69988 0.70388 0.70989 0.71692 0.72778 0.73881 0.75479 0.75768 0.76602 0.77987 0.78701 0.79648 0.80084 0.81026 0.82246 0.83338 0.84129 0.84616 0.86225 0.86842 0.87776 0.88113 0.88837 0.90206 0.90767 0.91172 0.92167 0.92618 0.94323 0.94624 0.95480 0.96330 0.96855 0.97086 0.98193 0.98962 0.99495 1.00060 1.00163 1.00698 1.01805 1.02213 1.03099 1.03521 1.03958 1.04675 1.04873 1.06336 1.06965 1.07469 1.08483 1.09093 1.09780 1.10670 1.10784 1.11141 1.12091 1.12483 1.13458 1.14006 1.15082 1.16152 1.16557 1.16812 1.17905 1.19218 1.20536 1.21400 1.21805 1.21985 1.22242 1.24597 1.25021 1.25133 1.26490 1.27061 1.27182 1.27860 1.29100 1.29557 1.30790 1.31453 1.32508 1.33853 1.34265 1.34573 1.35057 1.35735 1.36034 1.37766 1.38883 1.39257 1.40580 1.41454 1.41932 1.42637 1.43370 1.43909 1.45007 1.45116 1.45932 1.46610 1.47811 1.48792 1.50160 1.50644 1.51937 1.53077 1.53549 1.54376 1.55253 1.56460 1.56713 1.57958 1.58567 1.60027 1.61370 1.62046 1.62837 1.64464 1.64775 1.66188 1.67078 1.69155 1.70502 1.71265 1.72151 1.73488 1.74224 1.74877 1.76571 1.78052 1.80046 1.80668 1.85229 1.85991 1.87176 1.89790 1.91005 1.92458 1.94697 1.98165 1.99790 2.01790 2.05579 2.07217 2.07580 2.10258 2.11198 2.12728 2.12977 2.15492 2.17115 2.19056 2.19645 2.21277 2.26293 2.28753 2.29582 2.29807 2.30858 2.31788 2.35222 2.36643 2.40059 2.42586 2.52845 2.57041 2.62291 2.63764 2.70495 2.71845 2.72952 2.73412 2.75260 2.75734 2.77951 2.78380 2.79941 2.80710 2.82180 2.83644 2.87245 2.88116 2.89099 2.90552 2.96718 3.00040 3.05832 3.06075 3.08190 3.10336 3.13459 3.17400 3.18014 3.19011 3.19507 3.22671 3.24687 3.26208 3.28025 3.29877 3.29943 3.30640 3.32010 3.32769 3.34427 3.35130 3.35719 3.37871 3.38400 3.39513 3.40277 3.41126 3.42185 3.43653 3.44006 3.44502 3.45264 3.46934 3.47769 3.48356 3.49256 3.49613 3.50886 3.51539 3.53300 3.54448 3.55796 3.56948 3.58252 3.59822 3.61740 3.62448 3.63337 3.67074 3.68526 3.74388 3.78033 3.83537 3.84302 3.86233 3.87715 3.89143 3.93323 3.97013 3.99407 4.03185 4.03791 4.03966 4.08752 4.09994 4.11162 4.12223 4.13625 4.13915 4.17424 4.17769 4.19710 4.20654 4.21617 4.22461 4.24514 4.26172 4.27575 4.31436 4.32577 4.33566 4.33833 4.35290 4.36939 4.38889 4.41398 4.42877 4.48157 4.62920 4.64279 4.64522 4.64861 4.64871 4.65781 4.66602 4.67120 4.68629 4.69697 4.70818 4.72126 4.73873 4.75180 4.78106 4.78779 4.81293 4.81710 4.82366 4.83734 4.85271 4.87152 4.87498 4.87844 4.89295 4.90670 4.91189 4.93099 4.95161 4.97028 4.98665 5.00702 5.03324 5.03898 5.04629 5.05694 5.06546 5.08280 5.10303 5.13184 5.14075 5.15319 5.16954 5.17855 5.18903 5.20738 5.22284 5.22566 5.23604 5.25429 5.25912 5.27448 5.28430 5.29253 5.30215 5.30818 5.32031 5.32715 5.32934 5.33661 5.34710 5.35037 5.36045 5.37223 5.39210 5.40244 5.41037 5.42261 5.42563 5.43187 5.44454 5.44965 5.46219 5.46607 5.48504 5.49142 5.49459 5.51642 5.54028 5.55532 5.56068 5.58379 5.58720 5.59536 5.59938 5.61038 5.61233 5.62966 5.63340 5.65690 5.66374 5.68430 5.70428 5.71441 5.73340 5.73759 5.75294 5.76093 5.78227 5.80092 5.80941 5.82173 5.82917 5.85400 5.89336 5.92062 5.93419 5.95151 5.98921 6.09400 6.41405 6.44746 6.50394 6.50785 6.56282 6.62260 6.64147 6.64386 6.64753 6.66767 6.67928 6.71370 6.73464 6.74770 6.75801 6.76292 6.86225 6.90148 6.90863 6.93209 6.94994 6.95128 6.97432 6.98070 6.99342 6.99817 7.01022 7.03168 7.03406 7.04446 7.05301 7.07875 7.08581 7.09529 7.11190 7.13059 7.15271 7.15867 7.17200 7.22056 7.35268 7.37298 7.40517 7.44240 7.45883 7.65777 8.03827 8.05201 14.36732 14.37049 14.37470 14.37717 14.38565 14.39364 14.39706 14.39911 14.40231 14.41362 14.42431 14.42601 14.42866 14.43783 14.44345 14.44844 14.45375 14.45839 14.46511 14.46649 14.48925 14.49845 14.50773 14.51313 14.52013 14.55179 14.62061 14.67113 14.67587 14.67809 14.68507 14.69837 14.70362 14.70580 14.71822 14.77677 14.93804 15.04357 15.05152 15.06381 15.06930 15.08501 15.09022 15.09384 15.10027 16.00281 19.33947 19.34304 19.35849 19.37265 19.37823 19.38855 19.41140 19.41800 19.45165 19.47525 19.49202 19.55148 19.58295 19.61519 19.62209 50.01782 50.02865 50.04155 50.04749 50.05369 50.06403 50.08575 50.10881 50.12913 66.97819 67.07189 67.07998 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 28 29 30 31 B F F F 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 1.252881 -0.449336 -0.448718 -0.450835 -1.254812 0.750089 0.691552 0.319357 0.313299 0.313076 -0.826676 0.503156 -0.948314 0.499139 0.298070 0.465659 -0.777275 0.464024 -0.770180 0.440683 -0.665697 0.332920 -0.762907 0.458023 0.284074 -0.736177 0.398583 0.313563 -0.733574 0.400466 0.325888 -0.00000 -10.4381 -2.1600 1.0791 10.7137 -84.7089 -83.8982 -90.4942 -7.0363 -2.4032 -3.0495 1.6582 2.4689 -4.1271 -7.0363 -2.4032 -3.0495 -131.6060 -61.4660 -14.9494 -27.9013 41.0422 30.8015 -29.6325 18.4315 29.3203 -4.9215 -1872.9149 -1217.5820 -862.1486 30.0679 -101.5848 -76.7872 -55.1399 86.4982 -5.6052 -681.7053 -461.0841 -404.4684 -11.0041 -53.7510 15.4974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF13water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.089961 RMSD=2.130e-09 Dipole=1.4062716,3.959228,-0.3376368 Quadrupole=4.4181585,-2.937971,-1.4801876,2.8248322,-4.0435644,1.830277 PG=C01 [X(B1F3H18O9)] 0 0.7496172044 -1.8379526523 -0.0572530659 0 -0.1942148469 -2.8299701366 -0.3730668704 0 0.4946913155 -1.3632925665 1.2590285487 0 2.048565679 -2.3314361824 -0.1430099244 0 0.6108132535 -0.7239414294 -1.0375326515 0 -0.2098361677 -0.1044706167 -0.9465412308 0 1.4534554366 -0.1515863694 -1.1764852038 0 -2.7882601784 1.942754036 1.9352976083 0 2.2627066131 3.6089792937 0.2442496544 0 -2.0325198642 -2.2279294359 -0.8790929851 0 2.6576108274 0.7418961242 -1.4300933232 0 2.4449135717 1.5697200627 -0.9345254828 0 -1.3965720778 0.8375774756 -0.9505563812 0 -1.068762724 1.6542708618 -1.3990401726 0 3.4280253035 0.3604421874 -0.988686774 0 -1.6424994598 1.1136505948 -0.0386811998 0 1.7148652747 2.8800931117 -0.0715843516 0 1.355558472 2.421676948 0.7299127326 0 -2.0524885083 1.3787578056 1.6680668797 0 -2.29843841 0.4512328494 1.8957290367 0 -2.8111536082 -1.6540898981 -0.8188733277 0 -2.4638055634 -0.7742242256 -1.0495826414 0 -0.2658430325 3.0990422019 -1.9889931349 0 0.4768212284 3.1073714015 -1.3467186311 0 0.1420192234 2.9162275927 -2.8446179532 0 -2.3605774915 -1.3219193283 1.9556632598 0 -2.6336386833 -1.4829769669 1.0275055795 0 -1.4045682639 -1.4813519573 1.939277679 0 0.6978511079 1.4516098024 1.9900557754 0 -0.2769344604 1.5419633625 1.9526098371 0 0.8470373702 0.5244270549 1.749370555