Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization acidity/ CONF150 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2058,-1.2129,.5067;-2.5198,-1.3375,1.0074;-.4971,-.3265,1.3378;-.5952,-2.4837,.5842;-1.1847,-.69,-.84;-1.6252,-1.2733,-1.4674;1.9146,.4378,2.0234;-1.0611,2.5345,-.1132;3.829,-1.0566,-2.158;1.107,.3795,-2.3055;1.4428,1.0554,-1.6712;2.003,2.1662,-.4654;2.3112,1.5284,.2149;.3653,-.0329,-1.8338;1.1609,2.4912,-.1072;-.6028,2.7247,.7334;-.4912,1.8504,1.1246;2.7059,.3628,1.4804;2.6389,-.5369,1.0839;2.9924,-1.5304,-2.2091;2.3108,-.8196,-2.2929;-3.5518,1.5978,1.6221;-3.3186,.6769,1.4722;-2.7404,2.0741,1.4167;-1.8166,1.944,-1.6152;-1.7081,1.0072,-1.3635;-1.1023,2.0924,-2.2443;2.4991,-2.1181,.3966;2.6703,-1.9524,-.5588;1.5592,-2.3245,.4488; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229254/Gau-24090.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229254/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF150 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 11 19 19 19 16 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 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 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 (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 R33 R34 1 1 1 1 2 5 5 5 7 8 8 8 9 10 10 10 11 12 12 13 15 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 23 6 14 26 18 16 24 25 20 11 14 21 12 13 15 18 16 17 24 24 19 28 21 29 23 24 26 27 29 30 1.4117 1.4067 1.412 1.4448 2.2163 0.9633 1.955 1.8516 0.9626 0.9814 2.3179 1.782 0.9628 0.9858 0.9709 1.6991 1.7326 0.9821 0.9711 1.7651 1.9677 0.9642 2.3366 2.2791 0.9855 1.7298 0.9884 1.7336 0.9617 0.963 0.976 0.9633 0.9847 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 6 14 24 11 11 14 11 11 13 8 8 15 15 7 7 13 9 9 21 23 8 8 17 8 8 26 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 10 10 10 12 12 12 16 16 16 16 18 18 18 20 20 20 22 24 24 24 25 25 25 28 28 28 3 4 5 4 5 5 23 6 14 26 14 26 26 25 14 21 21 13 15 15 15 17 17 24 13 19 19 21 29 29 24 17 22 22 26 27 27 29 30 30 108.361 107.6672 112.0957 108.4746 108.3826 111.7507 109.246 112.4142 127.374 126.2371 103.5905 103.9835 76.8388 100.5653 103.8209 103.7592 103.7582 99.6267 101.0026 103.5371 91.5504 103.2027 87.826 155.771 99.7415 104.02 107.4134 104.4681 103.3392 97.3322 103.658 38.7324 148.1479 144.1225 93.0707 100.6599 103.5236 102.5743 104.6607 104.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 16 10 12 5 12 18 10 2 16 5 20 16 10 12 5 12 18 10 2 16 5 20 8 11 13 14 15 19 21 23 24 26 29 8 11 13 14 15 19 21 23 24 26 29 25 12 18 10 16 28 20 22 22 25 28 25 12 18 10 16 28 20 22 22 25 28 1 1 1 7 4 1 4 7 1 10 5 1 1 1 7 4 1 4 7 1 10 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2601 175.32 178.8429 167.3042 179.2796 176.0601 173.3726 166.2282 171.456 179.3856 182.5846 178.3395 182.7641 185.4215 177.3729 180.3493 182.4643 175.3644 181.5826 185.914 184.4479 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 26 26 1 1 6 6 14 14 14 14 21 21 11 11 14 14 11 11 11 13 13 13 11 11 15 15 15 15 15 17 17 25 25 24 24 7 7 13 13 9 9 21 21 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 8 8 8 8 18 18 18 18 20 20 20 20 22 22 2 2 2 5 5 5 5 5 5 5 5 5 22 10 10 10 10 10 10 25 25 25 25 25 25 12 12 12 12 20 20 20 20 16 16 16 16 16 16 18 18 18 18 22 25 25 25 25 24 24 25 25 28 28 28 28 28 28 28 28 24 24 23 23 23 6 14 26 6 14 26 6 14 26 24 11 21 11 21 11 21 8 27 8 27 8 27 13 15 13 15 9 29 9 29 8 17 24 8 17 24 7 19 7 19 23 26 27 26 27 17 22 26 27 29 30 29 30 19 30 19 30 8 17 46.3167 163.4538 -73.2447 -62.8013 167.7857 65.9807 177.65 48.237 -53.568 58.1709 -71.2421 -173.0471 -4.1792 -53.1097 55.2425 172.4306 -79.2172 71.5298 179.882 36.3419 136.9802 171.6451 -87.7166 -88.5801 12.0582 65.4849 -40.0738 -41.796 -147.3547 -39.3986 65.7117 -147.0097 -41.8994 -27.6983 75.4245 36.254 -128.3139 -25.1911 -64.3616 -99.1369 8.2996 3.8786 111.3151 13.9836 84.0661 -19.7379 -3.7146 -107.5186 133.1765 16.6118 -72.8108 -177.1932 131.2755 21.9377 26.3182 -83.0196 53.1728 161.6037 -53.1995 55.2314 55.7154 -17.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1052.2428880966 30 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= 388 RedAO= T EigKep= 1.72D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 36 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00174 0.00234 0.00274 0.00351 0.00443 0.00486 0.00527 0.00572 0.00621 0.00674 0.00850 0.01003 0.01180 0.01217 0.01583 0.01752 0.01854 0.02132 0.02513 0.02824 0.03060 0.03426 0.03518 0.03715 0.03819 0.03860 0.04097 0.04380 0.04546 0.04923 0.05028 0.05226 0.05404 0.05547 0.05635 0.05660 0.06147 0.06292 0.06385 0.06526 0.06652 0.06831 0.06977 0.07141 0.07333 0.07608 0.07757 0.08344 0.08561 0.08967 0.09176 0.09294 0.09681 0.09841 0.10509 0.11826 0.12869 0.16128 0.17124 0.20145 0.23849 0.31821 0.35967 0.42211 0.42599 0.45680 0.47147 0.48290 0.48629 0.49257 0.50297 0.50833 0.51113 0.51673 0.52190 0.53563 0.54547 0.54762 0.54794 0.54900 0.55340 0.57416 0.84621 -8.23132543e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.69629 2.70350 2.69188 2.71733 3.62582 1.82381 3.50101 3.43922 1.83197 1.85498 4.35952 3.44476 1.82371 1.85755 1.84758 3.28075 3.41750 1.85379 1.84657 3.48519 3.64083 1.83334 4.48340 4.28165 1.85705 3.44111 1.86869 3.38956 1.83346 1.82734 1.85334 1.82489 1.85725 1.83390 1.87480 1.87959 1.95970 1.88752 1.89681 1.96222 1.91173 1.94908 2.16690 2.14379 1.87988 1.88278 1.35924 1.64414 1.81544 1.86110 1.83038 1.67449 1.72183 1.81209 1.68340 1.79797 1.54059 2.70349 1.60741 1.78814 1.92892 1.83450 1.89427 1.68742 1.81555 0.68104 2.59122 2.40474 1.60091 1.84288 1.81747 1.79379 1.65921 1.83463 2.93608 3.04609 2.97290 3.14406 2.92560 2.92830 3.04546 3.09174 2.80836 3.02665 3.10654 3.14703 3.11680 3.19802 3.20925 3.14649 3.19265 3.13063 3.14953 3.10975 3.22366 3.21292 0.82778 2.85719 -1.25660 -1.10343 2.88125 1.17429 3.10828 0.80977 -0.89719 1.01942 -1.27909 -2.98605 -0.12669 -0.79946 1.15877 3.13674 -1.18821 1.30971 -3.01524 0.64784 2.49035 2.99460 -1.44607 -1.47456 0.36795 1.10342 -0.72265 -0.80099 -2.62706 -0.75223 1.18206 -2.65896 -0.72467 -0.47517 1.31513 0.70125 -2.15986 -0.36956 -0.98343 -1.36517 0.42914 0.36698 2.16129 0.15929 1.37967 -0.43653 -0.17031 -1.98651 2.29466 0.48347 -1.31139 3.13588 1.90168 0.05538 0.26228 -1.58402 1.05732 2.76790 -0.82446 0.88612 0.83143 -0.31190 -0.00001 0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00016 -0.00002 0.00002 -0.00017 0.00051 0.00000 0.00046 0.00024 0.00001 -0.00002 -0.00007 0.00014 -0.00001 -0.00000 -0.00004 0.00030 -0.00002 -0.00001 -0.00002 -0.00014 0.00019 -0.00001 0.00014 0.00003 -0.00002 -0.00001 -0.00004 0.00017 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00006 -0.00009 0.00003 0.00001 0.00005 0.00006 -0.00031 -0.00001 -0.00017 -0.00018 0.00012 0.00012 0.00019 -0.00033 0.00006 0.00018 -0.00018 0.00000 -0.00014 0.00001 0.00012 -0.00001 -0.00012 -0.00017 -0.00010 0.00004 -0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00000 0.00054 -0.00019 -0.00002 0.00019 -0.00001 0.00045 -0.00027 -0.00005 0.00000 0.00035 -0.00020 -0.00016 0.00016 -0.00015 -0.00021 0.00022 0.00003 -0.00020 -0.00019 -0.00023 0.00011 0.00017 0.00017 0.00008 -0.00029 -0.00006 0.00002 -0.00073 -0.00024 -0.00022 -0.00023 -0.00030 -0.00027 0.00017 0.00016 0.00016 0.00019 0.00019 0.00018 0.00011 0.00011 0.00010 0.00070 0.00020 0.00034 0.00020 0.00034 0.00006 0.00019 0.00016 0.00037 0.00013 0.00035 0.00029 0.00050 -0.00002 -0.00004 0.00001 -0.00001 -0.00082 -0.00078 -0.00085 -0.00081 0.00003 0.00001 0.00006 0.00004 0.00002 0.00006 0.00041 0.00039 0.00025 0.00023 -0.00071 -0.00012 -0.00012 -0.00001 -0.00001 0.00013 0.00100 0.00005 0.00004 -0.00050 -0.00040 -0.00038 -0.00028 0.00056 0.00039 0.00052 0.00035 -0.00115 -0.00115 -0.00010 0.00004 0.00007 0.00004 0.00009 -0.00001 0.00002 -0.00014 -0.00000 0.00001 0.00017 -0.00006 0.00001 0.00001 0.00001 0.00008 -0.00010 0.00002 0.00001 -0.00014 0.00002 0.00001 -0.00023 -0.00010 0.00002 -0.00012 0.00001 -0.00018 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 -0.00000 0.00004 -0.00002 -0.00005 -0.00003 -0.00009 0.00012 -0.00002 0.00004 -0.00005 -0.00006 -0.00012 0.00006 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00014 -0.00001 -0.00008 0.00004 0.00009 -0.00000 -0.00010 0.00000 -0.00003 -0.00007 -0.00002 -0.00001 0.00013 0.00000 0.00003 -0.00000 0.00002 0.00001 0.00005 0.00001 -0.00013 -0.00028 -0.00003 0.00023 -0.00005 0.00007 0.00007 -0.00004 0.00008 0.00022 -0.00002 -0.00010 0.00002 -0.00003 -0.00012 -0.00009 0.00019 -0.00000 0.00002 -0.00011 0.00003 0.00007 -0.00019 -0.00018 -0.00019 0.00007 0.00002 0.00016 0.00000 -0.00005 0.00010 0.00007 0.00002 0.00017 0.00030 -0.00002 0.00006 -0.00010 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00015 0.00016 0.00010 0.00011 -0.00002 -0.00004 0.00003 0.00002 0.00023 0.00018 0.00020 0.00015 -0.00006 -0.00007 0.00016 -0.00010 -0.00010 0.00013 -0.00011 -0.00008 -0.00006 -0.00004 -0.00021 -0.00006 -0.00008 0.00003 0.00002 -0.00016 -0.00005 -0.00006 -0.00009 0.00008 0.00004 -0.00003 -0.00007 0.00004 0.00009 0.00008 0.00013 -0.00015 -0.00020 0.00007 0.00002 0.00009 -0.00013 0.00059 -0.00001 0.00048 0.00010 0.00001 -0.00001 0.00010 0.00008 0.00000 0.00001 -0.00003 0.00037 -0.00011 0.00001 -0.00002 -0.00028 0.00021 -0.00000 -0.00009 -0.00007 0.00000 -0.00012 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00009 0.00007 -0.00001 0.00000 0.00003 -0.00039 0.00011 -0.00019 -0.00013 0.00008 0.00006 0.00007 -0.00027 0.00007 0.00020 -0.00019 0.00003 -0.00010 0.00003 -0.00002 -0.00001 -0.00020 -0.00012 -0.00001 0.00004 -0.00011 0.00003 0.00002 -0.00009 -0.00001 -0.00001 0.00067 -0.00019 0.00001 0.00019 0.00001 0.00046 -0.00021 -0.00004 -0.00013 0.00007 -0.00024 0.00007 0.00011 -0.00008 -0.00014 0.00018 0.00011 0.00003 -0.00021 -0.00033 0.00013 0.00014 0.00005 -0.00001 -0.00010 -0.00006 0.00004 -0.00084 -0.00021 -0.00016 -0.00042 -0.00048 -0.00046 0.00023 0.00018 0.00032 0.00020 0.00014 0.00028 0.00018 0.00013 0.00027 0.00100 0.00018 0.00040 0.00010 0.00032 0.00003 0.00025 0.00021 0.00043 0.00029 0.00050 0.00039 0.00061 -0.00004 -0.00007 0.00004 0.00001 -0.00059 -0.00059 -0.00065 -0.00065 -0.00003 -0.00006 0.00022 -0.00006 -0.00009 0.00019 0.00030 0.00030 0.00019 0.00019 -0.00092 -0.00018 -0.00019 0.00002 0.00000 -0.00003 0.00096 -0.00001 -0.00005 -0.00043 -0.00036 -0.00041 -0.00034 0.00060 0.00048 0.00060 0.00048 -0.00130 -0.00135 2.69635 2.70352 2.69197 2.71720 3.62641 1.82380 3.50149 3.43933 1.83198 1.85498 4.35962 3.44484 1.82371 1.85756 1.84756 3.28112 3.41738 1.85380 1.84655 3.48491 3.64104 1.83334 4.48331 4.28158 1.85705 3.44099 1.86865 3.38955 1.83345 1.82734 1.85334 1.82489 1.85725 1.83390 1.87479 1.87950 1.95977 1.88751 1.89682 1.96225 1.91134 1.94919 2.16671 2.14365 1.87995 1.88284 1.35932 1.64387 1.81552 1.86131 1.83020 1.67452 1.72173 1.81212 1.68337 1.79796 1.54039 2.70337 1.60740 1.78818 1.92881 1.83452 1.89429 1.68733 1.81554 0.68103 2.59188 2.40455 1.60092 1.84307 1.81748 1.79425 1.65900 1.83460 2.93595 3.04616 2.97267 3.14413 2.92571 2.92822 3.04533 3.09192 2.80847 3.02667 3.10633 3.14670 3.11693 3.19816 3.20930 3.14648 3.19255 3.13056 3.14956 3.10891 3.22345 3.21276 0.82736 2.85671 -1.25707 -1.10320 2.88143 1.17460 3.10848 0.80992 -0.89691 1.01960 -1.27896 -2.98578 -0.12569 -0.79928 1.15917 3.13684 -1.18789 1.30974 -3.01499 0.64805 2.49078 2.99489 -1.44557 -1.47417 0.36856 1.10338 -0.72273 -0.80095 -2.62705 -0.75282 1.18147 -2.65961 -0.72532 -0.47520 1.31507 0.70147 -2.15992 -0.36964 -0.98324 -1.36487 0.42945 0.36717 2.16149 0.15837 1.37949 -0.43672 -0.17029 -1.98650 2.29463 0.48442 -1.31140 3.13584 1.90126 0.05502 0.26187 -1.58436 1.05792 2.76838 -0.82386 0.88660 0.83013 -0.31325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001588 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.002040e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 5 5 7 8 8 8 9 10 10 10 11 12 12 13 15 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 23 6 14 26 18 16 24 25 20 11 14 21 12 13 15 18 16 17 24 24 19 28 21 29 23 24 26 27 29 30 1.4268 1.4306 1.4245 1.4379 1.9187 0.9651 1.8527 1.82 0.9694 0.9816 2.307 1.8229 0.9651 0.983 0.9777 1.7361 1.8085 0.981 0.9772 1.8443 1.9266 0.9702 2.3725 2.2658 0.9827 1.821 0.9889 1.7937 0.9702 0.967 0.9807 0.9657 0.9828 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 6 14 24 11 11 14 11 11 13 8 8 15 15 7 7 13 9 9 21 23 8 8 17 8 8 26 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 10 10 10 12 12 12 16 16 16 16 18 18 18 20 20 20 22 24 24 24 25 25 25 28 28 28 3 4 5 4 5 5 23 6 14 26 14 26 26 25 14 21 21 13 15 15 15 17 17 24 13 19 19 21 29 29 24 17 22 22 26 27 27 29 30 30 107.4178 107.6928 112.2827 108.1467 108.6794 112.4268 109.5342 111.6739 124.1539 122.8299 107.7089 107.8755 77.8788 94.2022 104.0173 106.6334 104.8731 95.9411 98.6534 103.8253 96.4515 103.0163 88.2695 154.8985 92.0977 102.4529 110.5191 105.1088 108.5335 96.6822 104.0233 39.0205 148.4657 137.7816 91.7255 105.5891 104.1332 102.7768 95.066 105.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 10 12 5 12 18 10 2 16 5 20 16 10 12 5 12 18 10 2 16 5 8 11 13 14 15 19 21 23 24 26 29 8 11 13 14 15 19 21 23 24 26 25 12 18 10 16 28 20 22 22 25 28 25 12 18 10 16 28 20 22 22 25 1 1 1 7 4 1 4 7 1 10 5 1 1 1 7 4 1 4 7 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5281 170.3349 180.1415 167.6246 167.7792 174.4923 177.1434 160.9072 173.4141 177.9917 180.3115 178.5797 183.233 183.8767 180.2805 182.9253 179.3718 180.4547 178.1756 184.7019 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 26 26 1 1 6 6 14 14 14 14 21 21 11 11 14 14 11 11 11 13 13 13 11 11 15 15 15 15 15 17 17 25 25 24 24 7 7 13 13 9 9 21 21 23 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 8 8 8 8 18 18 18 18 20 20 20 20 22 2 2 2 5 5 5 5 5 5 5 5 5 22 10 10 10 10 10 10 25 25 25 25 25 25 12 12 12 12 20 20 20 20 16 16 16 16 16 16 18 18 18 18 22 25 25 25 25 24 24 25 25 28 28 28 28 28 28 28 28 24 23 23 23 6 14 26 6 14 26 6 14 26 24 11 21 11 21 11 21 8 27 8 27 8 27 13 15 13 15 9 29 9 29 8 17 24 8 17 24 7 19 7 19 23 26 27 26 27 17 22 26 27 29 30 29 30 19 30 19 30 8 47.4285 163.705 -71.9982 -63.2219 165.0834 67.2817 178.0913 46.3966 -51.405 58.4083 -73.2864 -171.088 -7.2585 -45.8059 66.3929 179.7218 -68.0794 75.0409 -172.7603 37.1184 142.6866 171.5781 -82.8537 -84.486 21.0821 63.2213 -41.4051 -45.8932 -150.5195 -43.0999 67.7269 -152.3471 -41.5203 -27.2252 75.3514 40.1789 -123.7507 -21.1741 -56.3466 -78.2183 24.5882 21.0266 123.8331 9.1269 79.0492 -25.0112 -9.758 -113.8184 131.4742 27.7006 -75.1372 179.6728 108.9584 3.1731 15.0278 -90.7575 60.5803 158.5892 -47.2379 50.771 47.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0319554351 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2058,-1.2129,.5067;-2.5197,-1.3375,1.0074;-.4971,-.3265,1.3378;-.5952,-2.4837,.5842;-1.1847,-.69,-.84;-1.6252,-1.2733,-1.4674;1.9146,.4378,2.0234;-1.0611,2.5346,-.1132;3.829,-1.0566,-2.158;1.107,.3795,-2.3055;1.4428,1.0554,-1.6713;2.003,2.1662,-.4654;2.3112,1.5284,.2149;.3653,-.0329,-1.8338;1.1609,2.4912,-.1072;-.6028,2.7247,.7334;-.4912,1.8504,1.1246;2.7059,.3628,1.4804;2.6389,-.5369,1.0839;2.9924,-1.5304,-2.2091;2.3107,-.8196,-2.2929;-3.5518,1.5978,1.6221;-3.3186,.6769,1.4722;-2.7404,2.0741,1.4167;-1.8166,1.944,-1.6152;-1.708,1.0072,-1.3635;-1.1023,2.0924,-2.2443;2.4991,-2.1181,.3966;2.6703,-1.9524,-.5588;1.5592,-2.3245,.4488; 0.000000 1.411682 0.000000 1.406668 2.285302 0.000000 1.412010 2.279585 2.287203 0.000000 1.444792 2.369530 2.312570 2.364988 0.000000 2.019112 2.632359 3.168410 2.595195 0.963327 0.000000 3.842108 4.883408 2.621149 4.111676 4.367686 5.257772 0.000000 3.801094 4.286794 3.257183 5.087860 3.307734 4.080671 4.220982 0.000000 5.698545 7.099645 5.609696 5.397207 5.196954 5.501984 4.835464 6.402364 0.000000 3.974005 5.203540 4.042923 4.409721 2.922893 3.301370 4.403925 3.761772 3.081091 0.000000 4.111353 5.348190 3.837618 4.665391 3.262060 3.857076 3.775496 3.299201 3.223567 0.985825 0.000000 4.760133 5.907654 3.964246 5.428975 4.296445 5.098835 3.031327 3.106212 4.072509 2.716803 1.732567 0.000000 4.468634 5.672736 3.547967 4.967962 4.272649 5.116184 2.148760 3.534547 3.823098 3.020331 2.129676 0.982145 0.000000 3.055895 4.254210 3.299890 3.574311 1.954988 2.373826 4.183265 3.403967 3.626258 0.970893 1.540058 3.064404 3.228215 0.000000 4.438231 5.426670 3.574399 5.320868 4.019782 4.876885 3.053536 2.222443 4.889891 3.048678 2.141744 0.971110 1.534331 3.159919 0.000000 3.989870 4.500159 3.112212 5.210505 3.804495 4.676864 3.637440 0.981380 6.503717 4.202145 3.571143 2.922154 3.192402 3.890002 1.967652 0.000000 3.205628 3.780446 2.187313 4.368922 3.285467 4.214545 2.931109 1.524836 6.155498 4.059974 3.491301 2.974699 2.963963 3.610101 2.158116 0.964241 0.000000 4.327989 5.515595 3.279370 4.450054 4.650699 5.488595 0.962557 4.631030 4.063714 4.109659 3.465244 2.744479 1.765131 4.076576 3.072068 4.133203 3.544143 0.000000 3.946103 5.220997 3.153311 3.807836 4.283120 5.023414 1.535328 4.955564 3.492324 3.830750 3.399611 3.179850 2.264492 3.733154 3.573929 4.611866 3.936861 0.985455 0.000000 5.010115 6.384940 5.119292 4.645718 4.475403 4.683887 4.790560 6.111301 0.962763 2.685496 3.062238 4.205287 3.961818 3.047136 4.893450 6.299974 5.888939 4.156767 3.457765 0.000000 4.512023 5.873184 4.616244 4.414940 3.787611 4.047100 4.513156 5.231753 1.542504 1.699144 2.157716 3.514233 3.435460 2.148115 4.130514 5.496319 5.163320 3.973935 3.404533 0.988391 0.000000 3.827263 3.171633 3.621464 5.145606 4.110862 4.636854 5.602562 3.176863 8.706942 6.214074 6.007185 5.961252 6.029968 5.472345 5.098852 3.279709 3.111042 6.379961 6.570543 8.203120 7.452600 0.000000 2.994607 2.216344 2.997662 4.265537 3.430525 3.913144 5.267650 3.325827 8.201942 5.826313 5.718037 5.855958 5.831090 5.000541 5.084555 3.480708 3.080978 6.032700 6.092361 7.632447 6.935864 0.961735 0.000000 3.740007 3.443223 3.286586 5.105757 3.892743 4.557140 4.971429 2.317929 8.107822 5.615085 5.298342 5.103988 5.221256 4.965002 4.209099 2.336589 2.279094 5.709179 5.988801 7.681475 6.902883 0.963040 1.513201 0.000000 3.852403 4.259200 3.951762 5.092457 2.817424 3.226337 5.424935 1.781975 6.416413 3.386965 3.378789 3.995112 4.534450 2.952400 3.382148 2.756633 3.044994 5.703989 5.769912 5.962456 5.013172 3.689293 3.659763 3.172212 0.000000 2.945923 3.431887 3.246883 4.149463 1.851575 2.284370 4.991878 2.077125 5.962289 3.034116 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4.604222 3.932529 3.447759 4.864036 5.499938 4.700114 3.098465 2.182803 3.122361 3.216595 6.548585 5.818026 6.226709 5.820320 5.005963 5.817704 0.963712 1.545392 0.000000 BF3H17O9(1-) 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 0 211.8008096 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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= 396 395 395 395 396 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.67D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 1.26515894e+00 4.53310710e-01 -1.20153524e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 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 0.000626759 0.003103494 -0.006252826 -0.010316439 0.000958837 0.003406327 0.005329294 0.008483351 0.004875457 0.006420725 -0.009000581 0.000166872 0.001151498 0.003810587 -0.004654749 -0.000617502 -0.001520696 0.000396648 -0.002857345 0.000515211 0.002051128 -0.001156904 0.000241598 -0.001422588 0.002876283 0.000697317 -0.000506655 0.000388923 0.000339621 -0.002579900 0.000348149 0.000947633 0.000306344 0.002375049 0.001527415 -0.002223022 0.001095801 -0.001344411 0.001389420 -0.004497519 -0.001718834 0.002261695 -0.003564679 0.001939399 0.001538700 0.000434619 0.002379895 0.000480440 0.000799136 -0.004781429 0.002433368 0.002623379 0.001739869 0.000187696 -0.000103159 -0.001883029 -0.000460195 0.000437773 -0.002481302 -0.000750985 -0.001412916 0.001445595 -0.000382637 -0.003948035 0.002216050 0.001551255 0.001644781 -0.006967544 -0.001292877 0.004087740 0.003012846 -0.001113833 -0.001895928 0.002108024 0.000251540 0.000776639 -0.004501161 0.002032759 0.001733491 0.000838166 -0.002552433 0.002506400 -0.000823609 0.001815025 0.000374677 -0.000298961 -0.001503018 -0.005660690 -0.000983353 0.000551044 0.010316439 0.002991717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59300539133 -1012.59300591918 -0.000000527843 -1012.59300591947 -0.000000000293 -1012.59300592588 -0.000000006414 -1012.59300592601 -0.000000000126 -1012.59300593 5 1.009309399556e+03 -4.549443163364e+03 1.460622863041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT30094.900S Tue Aug 1 18:55:03 2023 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 B F F F O 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 1.008340 -0.447494 -0.491124 -0.464897 -0.856194 0.319046 0.300380 0.381867 0.311956 -0.812698 0.430675 -0.812081 0.417499 0.390561 0.370307 -0.653543 0.283201 -0.712981 0.409690 -0.758862 0.433975 -0.655220 0.320267 0.305154 -0.719709 0.396663 0.318840 -0.745525 0.424276 0.307630 -1.00000 -24.65110 -24.64433 -24.64349 -19.12322 -19.12168 -19.11908 -19.11835 -19.11811 -19.11594 -19.11508 -19.11305 -19.11174 -6.85720 -1.20047 -1.15895 -1.15379 -1.02085 -1.01596 -1.01145 -1.00716 -1.00616 -1.00502 -0.99860 -0.99241 -0.98872 -0.58025 -0.54119 -0.53227 -0.52913 -0.52775 -0.52518 -0.52306 -0.52165 -0.51774 -0.51428 -0.50068 -0.49390 -0.43911 -0.42916 -0.42222 -0.41865 -0.41366 -0.40612 -0.40520 -0.39868 -0.39657 -0.39077 -0.38824 -0.38219 -0.37904 -0.37061 -0.35588 -0.32272 -0.32234 -0.32110 -0.31890 -0.31781 -0.31697 -0.31472 -0.31157 -0.31084 -0.00485 0.02361 0.02774 0.02959 0.05983 0.07163 0.07519 0.08286 0.09028 0.10759 0.11850 0.12567 0.12890 0.13464 0.13616 0.14105 0.14606 0.15043 0.15890 0.16448 0.17230 0.17477 0.17803 0.18216 0.18517 0.19416 0.19816 0.20099 0.20804 0.21388 0.21612 0.22360 0.22665 0.23192 0.24300 0.24472 0.24793 0.25150 0.25628 0.25860 0.26418 0.26763 0.28006 0.28106 0.28402 0.28670 0.28942 0.29313 0.29681 0.30169 0.30979 0.31606 0.32477 0.33257 0.33575 0.34584 0.34939 0.36744 0.36985 0.38804 0.39656 0.42014 0.42367 0.43555 0.44776 0.45472 0.48525 0.49602 0.50787 0.51398 0.52184 0.53020 0.53272 0.53966 0.55027 0.55602 0.56862 0.57272 0.57960 0.58807 0.59421 0.60498 0.61140 0.61502 0.64133 0.64546 0.65145 0.66498 0.67445 0.68662 0.70280 0.71118 0.72230 0.77716 0.93410 0.95137 0.96181 0.96822 0.98373 0.99606 1.00169 1.00325 1.01013 1.02170 1.02510 1.03473 1.04198 1.04724 1.05215 1.06203 1.06682 1.07808 1.08468 1.09019 1.09291 1.10180 1.11456 1.11721 1.12298 1.13937 1.16888 1.18764 1.20546 1.22348 1.24358 1.24672 1.26954 1.27948 1.28663 1.29109 1.32178 1.32669 1.33886 1.34279 1.35216 1.35528 1.35907 1.37400 1.37489 1.37850 1.40054 1.40156 1.40866 1.41345 1.42307 1.43064 1.43238 1.45239 1.45446 1.47096 1.47345 1.48099 1.50396 1.50622 1.52041 1.53160 1.54523 1.55825 1.55949 1.57588 1.59092 1.60917 1.62221 1.62318 1.65055 1.66685 1.67990 1.69148 1.70750 1.72132 1.73956 1.74901 1.75710 1.77414 1.80273 1.81341 1.85570 1.87076 1.94692 2.02987 2.03353 2.06033 2.10415 2.11867 2.13911 2.17031 2.20169 2.22421 2.24442 2.26567 2.29623 2.30841 2.31004 2.31839 2.35235 2.37069 2.38735 2.40125 2.42952 2.44762 2.51148 2.56408 2.59979 2.63883 2.64770 2.68348 2.71281 2.71686 2.72516 2.73533 2.75049 2.75302 2.77645 2.78641 2.79394 2.80950 2.82437 2.83757 3.06364 3.07776 3.09060 3.09933 3.10261 3.11185 3.12062 3.12269 3.13432 3.14534 3.14940 3.15046 3.15254 3.15701 3.16625 3.17348 3.18159 3.18558 3.24031 3.30996 3.32702 3.33267 3.33961 3.34642 3.36275 3.38063 3.39227 3.53441 3.68845 3.69343 3.70311 3.71968 3.72777 3.74168 3.76835 3.78623 3.79396 3.80827 3.82325 3.82938 3.84769 3.85667 3.87784 3.88987 3.90693 3.91086 3.92812 3.93649 3.94154 3.94375 3.95254 3.95786 3.96556 3.98595 4.09796 4.20919 4.23622 4.36463 4.64917 4.66878 4.95546 5.01512 5.02558 5.03496 5.04539 5.05472 5.07031 5.09739 5.13146 5.33518 5.35638 5.37215 5.38872 5.39825 5.42067 5.44297 5.47404 5.51096 5.57807 5.66457 5.66577 5.68630 5.69124 5.70624 5.71489 5.75501 5.79562 6.33413 6.34744 6.41015 6.41984 6.43739 6.46201 6.55738 6.66690 6.67339 14.56411 49.87784 49.88801 49.91248 49.91608 49.93177 49.94506 49.95221 49.96211 49.97215 66.83582 66.85216 66.86630 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 B F F F O 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 1.031150 -0.431766 -0.518806 -0.454554 -0.819628 0.332455 0.305983 0.385656 0.315250 -0.799374 0.409815 -0.789957 0.388029 0.389252 0.375822 -0.675370 0.287682 -0.703285 0.380594 -0.751596 0.420072 -0.660484 0.318090 0.301091 -0.721053 0.391744 0.315683 -0.747860 0.418097 0.307267 -1.00000 1.22723836e+00 5.21356452e-01 -1.83367853e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1193 1.3252 -4.6607 5.7627 -138.9045 -112.2500 -99.0185 5.0658 -0.8920 -1.4782 -22.1802 4.4743 17.7058 5.0658 -0.8920 -1.4782 149.0732 -11.7177 -35.3361 -9.3236 40.8818 3.9399 -33.7638 -26.2743 -29.7507 -0.5948 -3185.0306 -1493.5192 -900.4197 185.3547 37.2116 -12.5008 -78.9103 -15.8180 8.0423 -736.3035 -718.6922 -378.1728 17.8492 -15.0333 13.9654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5930059 8.827E-9 1.192E-5 -9.7034279,-1.5966222,11.3000501,9.7728772,6.0129239,-0.3364639 C01 [X(B1F3H17O9)] 0.5019058 -0.5306819 -2.1463389 -0.000038987 0.000033022 -0.000002747 0.000010046 -0.000021526 0.000002057 0.000016060 0.000027296 0.000005961 0.000015718 -0.000028580 0.000010310 -0.000016406 -0.000020851 0.000015218 -0.000002138 0.000014394 -0.000006571 0.000001394 0.000000945 0.000000025 0.000012351 0.000001548 -0.000002333 -0.000000360 -0.000001029 -0.000008447 -0.000012225 0.000008039 -0.000002550 0.000003849 0.000012418 0.000002898 -0.000002957 0.000002697 -0.000008158 0.000009776 -0.000020441 0.000000570 -0.000002962 -0.000002223 -0.000001618 -0.000009023 0.000002680 -0.000010344 -0.000006787 0.000006430 0.000013477 0.000005396 -0.000006214 0.000004165 0.000001732 0.000009891 -0.000003302 0.000004341 -0.000005546 -0.000015369 -0.000006972 -0.000006262 -0.000003235 -0.000000983 -0.000014691 0.000001791 0.000000909 0.000004458 0.000040445 0.000013956 0.000000008 0.000002874 0.000003921 -0.000002917 -0.000020696 -0.000003103 0.000007247 0.000010028 0.000005382 -0.000012401 0.000005870 -0.000005812 0.000000636 -0.000003182 0.000009411 -0.000000373 0.000001478 0.000000196 0.000007983 -0.000027565 -0.000005722 0.000003362 -0.000001050 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.05,-1.0211,.5977;-2.3566,-1.171,1.1511;-.3848,.0039,1.3417;-.3497,-2.2443,.8038;-1.0853,-.6358,-.7872;-1.5004,-1.3132,-1.3352;1.5058,.1804,1.7325;-1.073,2.5952,-.1562;3.8219,-1.1718,-2.3778;1.1131,.4377,-2.2076;1.4654,1.1114,-1.5844;2.0461,2.2515,-.3064;2.301,1.5586,.3396;.3713,.0286,-1.7194;1.1786,2.5642,.0168;-.6134,2.7752,.6923;-.5358,1.8938,1.0901;2.4612,.1929,1.5687;2.6093,-.6651,1.1129;2.9453,-1.5719,-2.3245;2.3143,-.8106,-2.3213;-3.5279,1.4469,1.4914;-3.1635,.5563,1.3678;-2.7892,2.0339,1.2796;-1.8976,1.9028,-1.6271;-1.6958,.9854,-1.3451;-1.2925,2.0618,-2.3628;2.4902,-2.2973,.3145;2.6568,-2.0893,-.6314;1.5251,-2.3612,.3935; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization acidity/ CONF150 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.05,-1.0211,.5977;-2.3566,-1.171,1.1511;-.3848,.0039,1.3417;-.3497,-2.2443,.8038;-1.0853,-.6358,-.7872;-1.5004,-1.3132,-1.3352;1.5058,.1804,1.7325;-1.073,2.5952,-.1562;3.8219,-1.1718,-2.3778;1.1131,.4377,-2.2076;1.4654,1.1114,-1.5844;2.0461,2.2515,-.3064;2.301,1.5586,.3396;.3713,.0286,-1.7194;1.1786,2.5642,.0168;-.6134,2.7752,.6923;-.5358,1.8938,1.0901;2.4612,.1929,1.5687;2.6093,-.6651,1.1129;2.9453,-1.5719,-2.3245;2.3143,-.8106,-2.3213;-3.5279,1.4469,1.4914;-3.1635,.5563,1.3678;-2.7892,2.0339,1.2796;-1.8976,1.9028,-1.6271;-1.6958,.9854,-1.3451;-1.2925,2.0618,-2.3628;2.4902,-2.2973,.3145;2.6568,-2.0893,-.6314;1.5251,-2.3612,.3935; Optimization acidity/ CONF150 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 11 19 19 19 16 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 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 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 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/acidity/water/CONF150/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 R33 R34 1 1 1 1 2 5 5 5 7 8 8 8 9 10 10 10 11 12 12 13 15 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 23 6 14 26 18 16 24 25 20 11 14 21 12 13 15 18 16 17 24 24 19 28 21 29 23 24 26 27 29 30 1.4268 1.4306 1.4245 1.4379 1.9187 0.9651 1.8527 1.82 0.9694 0.9816 2.307 1.8229 0.9651 0.983 0.9777 1.7361 1.8085 0.981 0.9772 1.8443 1.9266 0.9702 2.3725 2.2658 0.9827 1.821 0.9889 1.7937 0.9702 0.967 0.9807 0.9657 0.9828 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 6 14 24 11 11 14 11 11 13 8 8 15 15 7 7 13 9 9 21 23 8 8 17 8 8 26 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 10 10 10 12 12 12 16 16 16 16 18 18 18 20 20 20 22 24 24 24 25 25 25 28 28 28 3 4 5 4 5 5 23 6 14 26 14 26 26 25 14 21 21 13 15 15 15 17 17 24 13 19 19 21 29 29 24 17 22 22 26 27 27 29 30 30 107.4178 107.6928 112.2827 108.1467 108.6794 112.4268 109.5342 111.6739 124.1539 122.8299 107.7089 107.8755 77.8788 94.2022 104.0173 106.6334 104.8731 95.9411 98.6534 103.8253 96.4515 103.0163 88.2695 154.8985 92.0977 102.4529 110.5191 105.1088 108.5335 96.6822 104.0233 39.0205 148.4657 137.7816 91.7255 105.5891 104.1332 102.7768 95.066 105.1167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 16 10 12 5 12 18 10 2 16 5 20 16 10 12 5 12 18 10 2 16 5 20 8 11 13 14 15 19 21 23 24 26 29 8 11 13 14 15 19 21 23 24 26 29 25 12 18 10 16 28 20 22 22 25 28 25 12 18 10 16 28 20 22 22 25 28 1 1 1 7 4 1 4 7 1 10 5 1 1 1 7 4 1 4 7 1 10 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5281 170.3349 180.1415 167.6246 167.7792 174.4923 177.1434 160.9072 173.4141 177.9917 180.3115 178.5797 183.233 183.8767 180.2805 182.9253 179.3718 180.4547 178.1756 184.7019 184.0867 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 26 26 1 1 6 6 14 14 14 14 21 21 11 11 14 14 11 11 11 13 13 13 11 11 15 15 15 15 15 17 17 25 25 24 24 7 7 13 13 9 9 21 21 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 8 8 8 8 18 18 18 18 20 20 20 20 22 22 2 2 2 5 5 5 5 5 5 5 5 5 22 10 10 10 10 10 10 25 25 25 25 25 25 12 12 12 12 20 20 20 20 16 16 16 16 16 16 18 18 18 18 22 25 25 25 25 24 24 25 25 28 28 28 28 28 28 28 28 24 24 23 23 23 6 14 26 6 14 26 6 14 26 24 11 21 11 21 11 21 8 27 8 27 8 27 13 15 13 15 9 29 9 29 8 17 24 8 17 24 7 19 7 19 23 26 27 26 27 17 22 26 27 29 30 29 30 19 30 19 30 8 17 47.4285 163.705 -71.9982 -63.2219 165.0834 67.2817 178.0913 46.3966 -51.405 58.4083 -73.2864 -171.088 -7.2585 -45.8059 66.3929 179.7218 -68.0794 75.0409 -172.7603 37.1184 142.6866 171.5781 -82.8537 -84.486 21.0821 63.2213 -41.4051 -45.8932 -150.5195 -43.0999 67.7269 -152.3471 -41.5203 -27.2252 75.3514 40.1789 -123.7507 -21.1741 -56.3466 -78.2183 24.5882 21.0266 123.8331 9.1269 79.0492 -25.0112 -9.758 -113.8184 131.4742 27.7006 -75.1372 179.6728 108.9584 3.1731 15.0278 -90.7575 60.5803 158.5892 -47.2379 50.771 47.6372 -17.8705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00059 0.00088 0.00092 0.00134 0.00156 0.00185 0.00227 0.00250 0.00260 0.00311 0.00323 0.00342 0.00401 0.00411 0.00464 0.00539 0.00583 0.00641 0.00672 0.00710 0.00759 0.00834 0.00867 0.00931 0.00967 0.00989 0.01117 0.01131 0.01175 0.01203 0.01308 0.01340 0.01396 0.01423 0.01505 0.01564 0.01630 0.01744 0.01794 0.01883 0.01969 0.02113 0.02269 0.02497 0.02839 0.03682 0.04474 0.05191 0.05250 0.05437 0.05938 0.06189 0.06267 0.06552 0.07003 0.07093 0.08522 0.12224 0.13159 0.14680 0.18796 0.22468 0.22741 0.29465 0.36916 0.37493 0.41383 0.43043 0.44143 0.44297 0.45301 0.45693 0.45920 0.46945 0.47073 0.49602 0.49849 0.50415 0.50528 0.52459 0.52547 0.52670 0.70606 Angle between quadratic step and forces= 73.86 degrees. 1 2 3 0.00164965 0.00000950 0.00000000 0.00001106 0.00000566 0.00000566 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.69629 2.70350 2.69188 2.71733 3.62582 1.82381 3.50101 3.43922 1.83197 1.85498 4.35952 3.44476 1.82371 1.85755 1.84758 3.28075 3.41750 1.85379 1.84657 3.48519 3.64083 1.83334 4.48340 4.28165 1.85705 3.44111 1.86869 3.38956 1.83346 1.82734 1.85334 1.82489 1.85725 1.83390 1.87480 1.87959 1.95970 1.88752 1.89681 1.96222 1.91173 1.94908 2.16690 2.14379 1.87988 1.88278 1.35924 1.64414 1.81544 1.86110 1.83038 1.67449 1.72183 1.81209 1.68340 1.79797 1.54059 2.70349 1.60741 1.78814 1.92892 1.83450 1.89427 1.68742 1.81555 0.68104 2.59122 2.40474 1.60091 1.84288 1.81747 1.79379 1.65921 1.83463 2.93608 3.04609 2.97290 3.14406 2.92560 2.92830 3.04546 3.09174 2.80836 3.02665 3.10654 3.14703 3.11680 3.19802 3.20925 3.14649 3.19265 3.13063 3.14953 3.10975 3.22366 3.21292 0.82778 2.85719 -1.25660 -1.10343 2.88125 1.17429 3.10828 0.80977 -0.89719 1.01942 -1.27909 -2.98605 -0.12669 -0.79946 1.15877 3.13674 -1.18821 1.30971 -3.01524 0.64784 2.49035 2.99460 -1.44607 -1.47456 0.36795 1.10342 -0.72265 -0.80099 -2.62706 -0.75223 1.18206 -2.65896 -0.72467 -0.47517 1.31513 0.70125 -2.15986 -0.36956 -0.98343 -1.36517 0.42914 0.36698 2.16129 0.15929 1.37967 -0.43653 -0.17031 -1.98651 2.29466 0.48347 -1.31139 3.13588 1.90168 0.05538 0.26228 -1.58402 1.05732 2.76790 -0.82446 0.88612 0.83143 -0.31190 -0.00001 0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00007 0.00020 -0.00006 0.00019 -0.00002 0.00094 -0.00117 0.00001 0.00003 0.00074 -0.00061 0.00001 0.00006 -0.00003 0.00074 -0.00071 0.00010 0.00001 -0.00120 0.00008 0.00000 0.00038 -0.00103 0.00005 -0.00052 -0.00005 -0.00080 0.00000 0.00000 0.00007 -0.00001 0.00006 0.00002 0.00014 -0.00011 0.00010 -0.00007 -0.00009 0.00003 -0.00071 0.00033 -0.00066 -0.00030 0.00031 0.00012 0.00020 -0.00106 0.00007 0.00027 0.00020 0.00002 0.00025 0.00001 -0.00059 -0.00006 -0.00019 -0.00114 0.00044 0.00007 -0.00098 0.00002 0.00003 -0.00071 -0.00004 0.00000 0.00619 -0.00152 0.00067 0.00159 0.00019 0.00085 -0.00042 -0.00001 -0.00015 0.00011 0.00022 -0.00005 -0.00008 0.00018 0.00009 0.00072 0.00107 0.00156 -0.00007 -0.00113 0.00007 0.00020 0.00015 -0.00055 0.00024 0.00007 -0.00138 -0.00774 -0.00007 -0.00032 -0.00396 -0.00403 -0.00400 0.00137 0.00120 0.00164 0.00120 0.00102 0.00147 0.00132 0.00115 0.00159 0.00959 -0.00032 0.00009 -0.00054 -0.00014 -0.00067 -0.00026 0.00068 0.00249 0.00052 0.00233 0.00109 0.00289 -0.00014 -0.00019 -0.00051 -0.00056 -0.00051 -0.00074 -0.00077 -0.00099 0.00025 0.00021 0.00061 0.00017 0.00013 0.00053 0.00035 0.00055 0.00064 0.00084 -0.00591 -0.00174 -0.00221 -0.00154 -0.00201 0.00039 0.00896 -0.00082 -0.00138 -0.00009 -0.00005 -0.00055 -0.00051 0.00046 0.00029 0.00067 0.00050 -0.01153 -0.01248 -0.00011 0.00007 0.00020 -0.00006 0.00019 -0.00002 0.00094 -0.00117 0.00001 0.00003 0.00074 -0.00061 0.00001 0.00006 -0.00003 0.00073 -0.00071 0.00010 0.00001 -0.00120 0.00008 0.00000 0.00038 -0.00104 0.00005 -0.00052 -0.00005 -0.00080 0.00000 0.00000 0.00007 -0.00001 0.00006 0.00002 0.00014 -0.00011 0.00009 -0.00007 -0.00008 0.00003 -0.00071 0.00033 -0.00066 -0.00030 0.00031 0.00013 0.00019 -0.00106 0.00007 0.00027 0.00020 0.00002 0.00025 0.00001 -0.00058 -0.00005 -0.00019 -0.00115 0.00044 0.00007 -0.00098 0.00002 0.00003 -0.00071 -0.00006 0.00001 0.00618 -0.00151 0.00067 0.00158 0.00019 0.00085 -0.00042 -0.00001 -0.00016 0.00011 0.00022 -0.00005 -0.00008 0.00018 0.00008 0.00070 0.00111 0.00157 -0.00007 -0.00113 0.00007 0.00020 0.00015 -0.00054 0.00024 0.00007 -0.00138 -0.00772 -0.00006 -0.00032 -0.00397 -0.00403 -0.00401 0.00137 0.00119 0.00164 0.00120 0.00102 0.00147 0.00132 0.00115 0.00159 0.00959 -0.00032 0.00009 -0.00055 -0.00014 -0.00067 -0.00026 0.00068 0.00249 0.00052 0.00233 0.00109 0.00289 -0.00014 -0.00019 -0.00051 -0.00056 -0.00051 -0.00074 -0.00077 -0.00099 0.00025 0.00021 0.00061 0.00017 0.00013 0.00053 0.00035 0.00055 0.00064 0.00084 -0.00590 -0.00174 -0.00222 -0.00154 -0.00202 0.00039 0.00898 -0.00081 -0.00137 -0.00009 -0.00005 -0.00055 -0.00051 0.00046 0.00029 0.00067 0.00050 -0.01156 -0.01246 2.69618 2.70358 2.69208 2.71726 3.62601 1.82379 3.50195 3.43805 1.83199 1.85502 4.36026 3.44415 1.82372 1.85761 1.84755 3.28149 3.41679 1.85389 1.84657 3.48398 3.64090 1.83334 4.48379 4.28061 1.85710 3.44059 1.86864 3.38876 1.83347 1.82734 1.85341 1.82488 1.85731 1.83392 1.87493 1.87949 1.95979 1.88745 1.89673 1.96225 1.91102 1.94940 2.16624 2.14349 1.88018 1.88291 1.35944 1.64308 1.81551 1.86137 1.83058 1.67451 1.72208 1.81210 1.68281 1.79792 1.54040 2.70234 1.60785 1.78821 1.92794 1.83451 1.89430 1.68671 1.81549 0.68104 2.59739 2.40323 1.60158 1.84446 1.81765 1.79465 1.65879 1.83462 2.93592 3.04620 2.97313 3.14401 2.92552 2.92848 3.04555 3.09244 2.80947 3.02821 3.10647 3.14590 3.11687 3.19822 3.20940 3.14594 3.19289 3.13070 3.14815 3.10203 3.22359 3.21259 0.82382 2.85316 -1.26061 -1.10206 2.88244 1.17593 3.10948 0.81080 -0.89572 1.02074 -1.27794 -2.98446 -0.11710 -0.79978 1.15886 3.13619 -1.18835 1.30904 -3.01550 0.64852 2.49284 2.99513 -1.44374 -1.47347 0.37085 1.10327 -0.72285 -0.80150 -2.62762 -0.75275 1.18132 -2.65973 -0.72566 -0.47492 1.31534 0.70187 -2.15969 -0.36943 -0.98290 -1.36482 0.42969 0.36762 2.16213 0.15339 1.37792 -0.43875 -0.17185 -1.98852 2.29505 0.49245 -1.31220 3.13451 1.90160 0.05533 0.26174 -1.58453 1.05778 2.76820 -0.82379 0.88662 0.81986 -0.32436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.011429 0.001653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012560e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1066.9410273971 30 30 30 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) -0.0332923092 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426813 0.000000 1.430632 2.303160 0.000000 1.424481 2.302246 2.311984 0.000000 1.437946 2.378946 2.330689 2.379017 0.000000 2.006047 2.633366 3.185118 2.601218 0.965117 0.000000 3.043585 4.133045 1.938630 3.191311 3.705247 4.547383 0.000000 3.694109 4.188114 3.071096 4.986524 3.292046 4.104645 4.006043 0.000000 5.710695 7.115250 5.737046 5.354920 5.186347 5.425342 4.907906 6.563965 0.000000 3.831057 5.089905 3.876765 4.289718 2.828958 3.264564 3.967976 3.693454 3.155531 0.000000 3.954331 5.224926 3.634842 4.501000 3.192890 3.838881 3.445357 3.268812 3.375688 0.982973 0.000000 4.594907 5.763757 3.698232 5.213875 4.286429 5.132575 2.956066 3.141567 4.377575 2.788343 1.808461 0.000000 4.236859 5.459152 3.261132 4.658745 4.189557 5.050057 2.114728 3.564314 4.141530 3.025829 2.144789 0.980985 0.000000 2.913980 4.137664 3.153231 3.471694 1.852655 2.334856 3.636742 3.334248 3.712248 0.977700 1.545217 3.121366 3.210018 0.000000 4.261292 5.266442 3.279392 5.106550 4.001486 4.903001 2.955182 2.258435 5.165191 3.078027 2.181086 0.977161 1.541202 3.177381 0.000000 3.822553 4.338400 2.855524 5.027720 3.747914 4.648957 3.508016 0.981616 6.684043 4.105344 3.503346 2.888693 3.177815 3.785530 1.926643 0.000000 3.000605 3.565375 1.912489 4.152183 3.197681 4.134896 2.741591 1.527667 6.357155 3.964020 3.430751 2.957029 2.953471 3.492178 2.130793 0.970163 0.000000 3.839927 5.024480 2.861303 3.798160 4.337566 5.137594 0.969439 4.608302 4.391866 4.017139 3.431785 2.815269 1.844282 3.899487 3.110672 4.109693 3.479048 0.000000 3.712485 4.991708 3.076458 3.368243 4.154668 4.827296 1.521969 5.079252 3.729930 3.805332 3.426339 3.292064 2.374373 3.675823 3.698157 4.732670 4.054564 0.982707 0.000000 4.980474 6.352185 5.197486 4.592960 4.414229 4.561819 4.647778 6.181631 0.965064 2.722018 3.152392 4.415823 4.160792 3.090775 5.070539 6.376732 5.982313 4.301777 3.570839 0.000000 4.459053 5.831284 4.622318 4.349527 3.733772 3.972011 4.250739 5.268780 1.551354 1.736098 2.226489 3.675307 3.562755 2.200296 4.259767 5.523644 5.203227 4.019959 3.449906 0.988866 0.000000 3.609709 2.888110 3.461737 4.919277 3.936524 4.440572 5.196192 3.171726 8.709117 6.019973 5.874279 5.911786 5.942726 5.246483 5.057079 3.301151 3.051865 6.119483 6.501460 8.097968 7.332397 0.000000 2.747355 1.918699 2.833106 4.009841 3.222422 3.683341 4.698509 3.293909 8.112433 5.575539 5.518220 5.728545 5.650007 4.722776 4.970951 3.447173 2.961573 5.639944 5.906020 7.448452 6.744132 0.970228 0.000000 3.580885 3.236447 3.147295 4.947783 3.781819 4.438577 4.699729 2.306958 8.207313 5.471391 5.211126 5.093432 5.198096 4.796311 4.197543 2.372515 2.265753 5.571308 6.037855 7.673052 6.863137 0.966984 1.526788 0.000000 3.770616 4.168576 3.835076 5.050142 2.794600 3.253566 5.082968 1.822890 6.536757 3.398141 3.455139 4.173561 4.649163 2.944353 3.550054 2.791038 3.039382 5.668823 5.866290 6.001110 5.058037 3.548402 3.519293 3.043237 0.000000 2.866626 3.364125 3.146479 4.106180 1.819959 2.306946 4.513222 2.095819 6.013714 2.988886 3.172728 4.084510 4.375014 2.308372 3.550931 2.919867 2.846157 5.137886 5.224834 5.388745 4.500973 3.408139 3.114191 3.030469 0.980747 0.000000 4.281089 4.891841 4.333781 5.427602 3.130900 3.534115 5.304853 2.280707 6.050937 2.906640 3.019174 3.925712 4.524330 2.704875 3.467183 3.209910 3.538805 5.747978 5.894079 5.582513 4.610976 4.497767 4.436730 3.937998 0.965691 1.535234 0.000000 3.773891 5.045808 3.823214 2.882248 4.093784 4.428928 3.019753 6.070814 3.207637 3.967167 4.034306 4.612425 3.860641 3.746552 5.044165 5.958708 5.227208 2.788346 1.820956 2.774486 3.031337 7.184900 6.420033 6.896613 6.376838 5.572543 6.362341 0.000000 4.048706 5.399484 4.186426 3.335086 4.017465 4.287164 3.473382 6.006738 2.291082 3.354552 3.545636 4.395521 3.791601 3.300329 4.925449 6.009127 5.387087 3.175991 2.252418 1.793675 2.146605 7.433821 6.698596 7.093035 6.137591 5.376560 5.985466 0.982814 0.000000 2.910101 4.130138 3.184452 1.922717 3.344445 3.638742 2.872776 5.622964 3.790807 3.843123 3.996814 4.694455 3.996192 3.392156 4.951909 5.571828 4.778831 2.963186 2.137701 3.166619 3.224489 6.421852 5.607454 6.222136 5.829176 4.959470 5.924444 0.970458 1.550864 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7268,-1.4678,-.2226;-1.9773,-2.1512,-.2919;-.7265,-.6965,.9824;.2989,-2.451,-.1202;-.5274,-.5812,-1.337;-.4907,-1.0621,-2.1729;.7749,-.2217,2.1132;-1.9068,2.0132,.1478;4.4515,.8225,-.9657;1.3996,1.4886,-1.4124;1.2883,1.9201,-.5362;1.0254,2.5569,1.1359;1.3372,1.7516,1.6014;.7647,.7453,-1.3926;.0515,2.4838,1.1696;-1.7981,1.9467,1.1211;-1.5048,1.0305,1.2462;1.6606,.0959,2.3466;2.2391,-.4391,1.7594;3.8118,.2279,-1.3763;2.965,.7379,-1.4013;-4.0945,-.2782,.3003;-3.4022,-.9209,.0788;-3.6044,.5098,.5721;-1.9764,1.7866,-1.6596;-1.5282,.9165,-1.5976;-1.3009,2.3746,-2.0211;2.9662,-1.5855,.5458;3.292,-.9804,-.1568;2.1143,-1.9166,.2196; 0.5693783 0.3733416 0.3159272 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= 388 RedAO= T EigKep= 1.67D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59300592600 -1012.59300593 1 1.009309431282e+03 -4.549443157655e+03 1.460622825606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.57D+01 1.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.19D+00 2.05D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.41D-02 1.72D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.05D-04 9.22D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.87D-07 4.03D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.50D-10 1.60D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.48D-13 7.80D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.02D-16 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 529 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.746 -1.172 118.605 -0.462 0.415 116.075 113.217 -0.322 112.047 -0.172 1.158 107.467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9699.500S Tue Aug 1 19:15:18 2023 -24.65110 -24.64433 -24.64349 -19.12322 -19.12168 -19.11908 -19.11835 -19.11811 -19.11594 -19.11508 -19.11305 -19.11174 -6.85720 -1.20047 -1.15895 -1.15379 -1.02085 -1.01596 -1.01145 -1.00716 -1.00616 -1.00502 -0.99860 -0.99241 -0.98872 -0.58025 -0.54119 -0.53227 -0.52913 -0.52775 -0.52518 -0.52306 -0.52165 -0.51774 -0.51428 -0.50068 -0.49390 -0.43911 -0.42916 -0.42222 -0.41865 -0.41366 -0.40612 -0.40520 -0.39868 -0.39657 -0.39077 -0.38824 -0.38219 -0.37904 -0.37061 -0.35588 -0.32272 -0.32234 -0.32110 -0.31890 -0.31781 -0.31697 -0.31472 -0.31157 -0.31084 -0.00485 0.02361 0.02774 0.02959 0.05983 0.07163 0.07519 0.08286 0.09028 0.10759 0.11850 0.12567 0.12890 0.13464 0.13616 0.14105 0.14606 0.15043 0.15890 0.16448 0.17230 0.17477 0.17803 0.18216 0.18517 0.19416 0.19816 0.20099 0.20804 0.21388 0.21612 0.22360 0.22665 0.23192 0.24300 0.24472 0.24793 0.25150 0.25628 0.25860 0.26418 0.26763 0.28006 0.28106 0.28402 0.28670 0.28942 0.29313 0.29681 0.30169 0.30979 0.31606 0.32477 0.33257 0.33575 0.34584 0.34939 0.36744 0.36985 0.38804 0.39656 0.42014 0.42367 0.43555 0.44776 0.45472 0.48525 0.49602 0.50787 0.51398 0.52184 0.53020 0.53272 0.53966 0.55027 0.55602 0.56862 0.57272 0.57960 0.58807 0.59421 0.60498 0.61140 0.61502 0.64133 0.64546 0.65145 0.66498 0.67445 0.68662 0.70280 0.71118 0.72230 0.77716 0.93410 0.95137 0.96181 0.96822 0.98373 0.99606 1.00169 1.00325 1.01013 1.02170 1.02510 1.03473 1.04198 1.04724 1.05215 1.06203 1.06682 1.07808 1.08468 1.09019 1.09291 1.10180 1.11456 1.11721 1.12298 1.13937 1.16888 1.18764 1.20546 1.22348 1.24358 1.24672 1.26954 1.27948 1.28663 1.29109 1.32178 1.32669 1.33886 1.34279 1.35216 1.35528 1.35907 1.37400 1.37489 1.37850 1.40054 1.40156 1.40866 1.41345 1.42307 1.43064 1.43238 1.45239 1.45446 1.47096 1.47345 1.48099 1.50396 1.50622 1.52040 1.53160 1.54523 1.55825 1.55949 1.57588 1.59092 1.60917 1.62221 1.62318 1.65055 1.66685 1.67990 1.69148 1.70750 1.72132 1.73956 1.74901 1.75710 1.77414 1.80273 1.81341 1.85570 1.87076 1.94692 2.02987 2.03353 2.06033 2.10415 2.11867 2.13911 2.17031 2.20169 2.22421 2.24442 2.26567 2.29623 2.30841 2.31004 2.31839 2.35235 2.37069 2.38735 2.40125 2.42952 2.44762 2.51148 2.56408 2.59979 2.63883 2.64770 2.68348 2.71281 2.71686 2.72516 2.73533 2.75049 2.75302 2.77645 2.78641 2.79394 2.80950 2.82437 2.83757 3.06364 3.07776 3.09060 3.09933 3.10261 3.11185 3.12062 3.12269 3.13432 3.14534 3.14940 3.15046 3.15254 3.15701 3.16625 3.17348 3.18159 3.18558 3.24031 3.30996 3.32702 3.33267 3.33961 3.34642 3.36275 3.38063 3.39227 3.53441 3.68845 3.69343 3.70311 3.71968 3.72777 3.74168 3.76835 3.78623 3.79396 3.80827 3.82325 3.82938 3.84769 3.85667 3.87784 3.88987 3.90693 3.91086 3.92812 3.93649 3.94154 3.94375 3.95254 3.95786 3.96556 3.98595 4.09796 4.20919 4.23622 4.36463 4.64917 4.66878 4.95546 5.01512 5.02558 5.03496 5.04539 5.05472 5.07031 5.09739 5.13146 5.33518 5.35638 5.37215 5.38872 5.39825 5.42066 5.44297 5.47404 5.51096 5.57807 5.66457 5.66577 5.68630 5.69124 5.70624 5.71489 5.75501 5.79562 6.33413 6.34744 6.41015 6.41984 6.43739 6.46201 6.55738 6.66690 6.67339 14.56411 49.87784 49.88801 49.91248 49.91608 49.93177 49.94506 49.95221 49.96211 49.97215 66.83582 66.85216 66.86630 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 B F F F O 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 1.031149 -0.431766 -0.518806 -0.454554 -0.819626 0.332455 0.305984 0.385656 0.315251 -0.799373 0.409815 -0.789957 0.388029 0.389251 0.375822 -0.675370 0.287682 -0.703287 0.380595 -0.751597 0.420073 -0.660485 0.318090 0.301091 -0.721054 0.391745 0.315683 -0.747859 0.418097 0.307267 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.031149 -0.431766 -0.518806 -0.454554 -0.487171 -0.000307 -0.026106 -0.002033 -0.016708 -0.016274 -0.041303 -0.013626 -0.022495 -1.00000 1.22723856e+00 5.21356651e-01 -1.83367815e+00 1.20746195e+02 -1.17163601e+00 1.18605160e+02 -4.62346484e-01 4.14565056e-01 1.16075140e+02 -8.0182 -0.0013 -0.0013 -0.0010 9.2312 12.2765 28.9824 37.8113 43.8169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1948 37.7409 43.6829 45.0203 52.8258 60.4750 61.2860 67.6094 72.9931 79.6954 98.0704 121.6360 137.1967 143.0914 151.8253 156.5351 158.5211 175.0493 178.9090 202.4683 211.0465 214.0530 240.7626 259.1031 262.2240 276.0759 300.2011 302.0972 349.4586 362.4617 364.9727 383.3858 390.7072 403.9895 437.3343 442.2970 464.7930 490.8161 501.3553 509.5014 511.8122 536.9276 575.1359 593.7901 614.7258 629.0869 670.3638 701.4612 706.8008 741.2226 748.0972 753.4361 780.3842 796.2163 848.5776 886.3706 938.4402 1037.4029 1132.5842 1624.9141 1627.5917 1628.3087 1636.7047 1650.7621 1660.3478 1668.2307 1676.5461 3291.1906 3410.4051 3420.7238 3449.1380 3461.0239 3497.4430 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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) 0 1-A -1012.5930059 7.783E-9 1.194E-5 0.2231499 0.2500131 -1012.3429928 -1012.3420486 -1012.4271183 -9.7034355,-1.5966224,11.300058,9.7728811,6.0129196,-0.3364725 C01 [X(B1F3H17O9)] 0.5019062 -0.5306817 -2.1463387 2.3216776 -0.057656 -0.0399918 -0.0421476 2.275746 -0.0816842 -0.0017944 -0.0557987 2.469025 -1.2694009 -0.0039932 0.3222259 0.0156404 -0.7287031 0.0193487 0.3155205 0.0223173 -0.7835 -0.8927044 -0.2470416 -0.195408 -0.2588902 -1.1053584 -0.2345753 -0.230433 -0.2651772 -0.7992827 -0.9435416 0.3653215 -0.0426819 0.3531753 -1.1633264 0.1435477 -0.0455634 0.1272138 -0.6631105 -1.0105241 0.0792691 0.0594391 0.0618016 -1.0091292 0.2996514 0.0547411 0.2800051 -1.5449164 0.4144654 -0.0494401 -0.0162409 -0.0562459 0.3282595 -0.0164302 0.0062765 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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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.05,-1.0211,.5977;-2.3566,-1.171,1.1511;-.3848,.0039,1.3417;-.3497,-2.2443,.8038;-1.0853,-.6358,-.7872;-1.5004,-1.3132,-1.3352;1.5058,.1804,1.7325;-1.073,2.5952,-.1562;3.8219,-1.1718,-2.3778;1.1131,.4377,-2.2076;1.4654,1.1114,-1.5844;2.0461,2.2515,-.3064;2.301,1.5586,.3396;.3713,.0286,-1.7194;1.1786,2.5642,.0168;-.6134,2.7752,.6923;-.5358,1.8938,1.0901;2.4612,.1929,1.5687;2.6093,-.6651,1.1129;2.9453,-1.5719,-2.3245;2.3143,-.8106,-2.3213;-3.5279,1.4469,1.4914;-3.1635,.5563,1.3678;-2.7892,2.0339,1.2796;-1.8976,1.9028,-1.6271;-1.6958,.9854,-1.3451;-1.2925,2.0618,-2.3628;2.4902,-2.2973,.3145;2.6568,-2.0893,-.6314;1.5251,-2.3612,.3935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF150 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1066.9410273971 30 30 30 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) -0.0332923092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426813 0.000000 1.430632 2.303160 0.000000 1.424481 2.302246 2.311984 0.000000 1.437946 2.378946 2.330689 2.379017 0.000000 2.006047 2.633366 3.185118 2.601218 0.965117 0.000000 3.043585 4.133045 1.938630 3.191311 3.705247 4.547383 0.000000 3.694109 4.188114 3.071096 4.986524 3.292046 4.104645 4.006043 0.000000 5.710695 7.115250 5.737046 5.354920 5.186347 5.425342 4.907906 6.563965 0.000000 3.831057 5.089905 3.876765 4.289718 2.828958 3.264564 3.967976 3.693454 3.155531 0.000000 3.954331 5.224926 3.634842 4.501000 3.192890 3.838881 3.445357 3.268812 3.375688 0.982973 0.000000 4.594907 5.763757 3.698232 5.213875 4.286429 5.132575 2.956066 3.141567 4.377575 2.788343 1.808461 0.000000 4.236859 5.459152 3.261132 4.658745 4.189557 5.050057 2.114728 3.564314 4.141530 3.025829 2.144789 0.980985 0.000000 2.913980 4.137664 3.153231 3.471694 1.852655 2.334856 3.636742 3.334248 3.712248 0.977700 1.545217 3.121366 3.210018 0.000000 4.261292 5.266442 3.279392 5.106550 4.001486 4.903001 2.955182 2.258435 5.165191 3.078027 2.181086 0.977161 1.541202 3.177381 0.000000 3.822553 4.338400 2.855524 5.027720 3.747914 4.648957 3.508016 0.981616 6.684043 4.105344 3.503346 2.888693 3.177815 3.785530 1.926643 0.000000 3.000605 3.565375 1.912489 4.152183 3.197681 4.134896 2.741591 1.527667 6.357155 3.964020 3.430751 2.957029 2.953471 3.492178 2.130793 0.970163 0.000000 3.839927 5.024480 2.861303 3.798160 4.337566 5.137594 0.969439 4.608302 4.391866 4.017139 3.431785 2.815269 1.844282 3.899487 3.110672 4.109693 3.479048 0.000000 3.712485 4.991708 3.076458 3.368243 4.154668 4.827296 1.521969 5.079252 3.729930 3.805332 3.426339 3.292064 2.374373 3.675823 3.698157 4.732670 4.054564 0.982707 0.000000 4.980474 6.352185 5.197486 4.592960 4.414229 4.561819 4.647778 6.181631 0.965064 2.722018 3.152392 4.415823 4.160792 3.090775 5.070539 6.376732 5.982313 4.301777 3.570839 0.000000 4.459053 5.831284 4.622318 4.349527 3.733772 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3.364125 3.146479 4.106180 1.819959 2.306946 4.513222 2.095819 6.013714 2.988886 3.172728 4.084510 4.375014 2.308372 3.550931 2.919867 2.846157 5.137886 5.224834 5.388745 4.500973 3.408139 3.114191 3.030469 0.980747 0.000000 4.281089 4.891841 4.333781 5.427602 3.130900 3.534115 5.304853 2.280707 6.050937 2.906640 3.019174 3.925712 4.524330 2.704875 3.467183 3.209910 3.538805 5.747978 5.894079 5.582513 4.610976 4.497767 4.436730 3.937998 0.965691 1.535234 0.000000 3.773891 5.045808 3.823214 2.882248 4.093784 4.428928 3.019753 6.070814 3.207637 3.967167 4.034306 4.612425 3.860641 3.746552 5.044165 5.958708 5.227208 2.788346 1.820956 2.774486 3.031337 7.184900 6.420033 6.896613 6.376838 5.572543 6.362341 0.000000 4.048706 5.399484 4.186426 3.335086 4.017465 4.287164 3.473382 6.006738 2.291082 3.354552 3.545636 4.395521 3.791601 3.300329 4.925449 6.009127 5.387087 3.175991 2.252418 1.793675 2.146605 7.433821 6.698596 7.093035 6.137591 5.376560 5.985466 0.982814 0.000000 2.910101 4.130138 3.184452 1.922717 3.344445 3.638742 2.872776 5.622964 3.790807 3.843123 3.996814 4.694455 3.996192 3.392156 4.951909 5.571828 4.778831 2.963186 2.137701 3.166619 3.224489 6.421852 5.607454 6.222136 5.829176 4.959470 5.924444 0.970458 1.550864 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7268,-1.4678,-.2226;-1.9773,-2.1512,-.2919;-.7265,-.6965,.9824;.2989,-2.451,-.1202;-.5274,-.5812,-1.337;-.4907,-1.0621,-2.1729;.7749,-.2217,2.1132;-1.9068,2.0132,.1478;4.4515,.8225,-.9657;1.3996,1.4886,-1.4124;1.2883,1.9201,-.5362;1.0254,2.5569,1.1359;1.3372,1.7516,1.6014;.7647,.7453,-1.3926;.0515,2.4838,1.1696;-1.7981,1.9467,1.1211;-1.5048,1.0305,1.2462;1.6606,.0959,2.3466;2.2391,-.4391,1.7594;3.8118,.2279,-1.3763;2.965,.7379,-1.4013;-4.0945,-.2782,.3003;-3.4022,-.9209,.0788;-3.6044,.5098,.5721;-1.9764,1.7866,-1.6596;-1.5282,.9165,-1.5976;-1.3009,2.3746,-2.0211;2.9662,-1.5855,.5458;3.292,-.9804,-.1568;2.1143,-1.9166,.2196; 0.5693783 0.3733416 0.3159272 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= 388 RedAO= T EigKep= 1.67D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59300592598 -1012.59300592599 -0.000000000010 -1012.59300593 2 1.009309411114e+03 -4.549443122402e+03 1.460622810521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT199.600S Tue Aug 1 19:15:43 2023 -24.65110 -24.64433 -24.64349 -19.12322 -19.12168 -19.11908 -19.11835 -19.11811 -19.11594 -19.11508 -19.11305 -19.11174 -6.85720 -1.20047 -1.15895 -1.15379 -1.02085 -1.01596 -1.01145 -1.00716 -1.00616 -1.00502 -0.99860 -0.99241 -0.98872 -0.58025 -0.54119 -0.53227 -0.52913 -0.52775 -0.52518 -0.52306 -0.52165 -0.51774 -0.51428 -0.50068 -0.49390 -0.43911 -0.42916 -0.42222 -0.41865 -0.41366 -0.40612 -0.40520 -0.39868 -0.39657 -0.39077 -0.38824 -0.38219 -0.37904 -0.37061 -0.35588 -0.32272 -0.32234 -0.32110 -0.31890 -0.31781 -0.31697 -0.31472 -0.31157 -0.31084 -0.00485 0.02361 0.02774 0.02959 0.05983 0.07163 0.07519 0.08286 0.09028 0.10759 0.11850 0.12567 0.12890 0.13464 0.13616 0.14105 0.14606 0.15043 0.15890 0.16448 0.17230 0.17477 0.17803 0.18216 0.18517 0.19416 0.19816 0.20099 0.20804 0.21388 0.21612 0.22360 0.22665 0.23192 0.24300 0.24472 0.24793 0.25150 0.25628 0.25860 0.26418 0.26763 0.28006 0.28106 0.28402 0.28670 0.28942 0.29313 0.29681 0.30169 0.30979 0.31606 0.32477 0.33257 0.33575 0.34584 0.34939 0.36744 0.36985 0.38804 0.39656 0.42014 0.42367 0.43555 0.44776 0.45472 0.48525 0.49602 0.50787 0.51398 0.52184 0.53020 0.53272 0.53966 0.55027 0.55602 0.56862 0.57272 0.57960 0.58807 0.59421 0.60498 0.61140 0.61502 0.64133 0.64546 0.65145 0.66498 0.67445 0.68662 0.70280 0.71118 0.72230 0.77716 0.93410 0.95137 0.96181 0.96822 0.98373 0.99606 1.00169 1.00325 1.01013 1.02170 1.02510 1.03473 1.04198 1.04724 1.05215 1.06203 1.06682 1.07808 1.08468 1.09019 1.09291 1.10180 1.11456 1.11721 1.12298 1.13937 1.16888 1.18764 1.20546 1.22348 1.24358 1.24672 1.26954 1.27948 1.28663 1.29109 1.32178 1.32669 1.33886 1.34279 1.35216 1.35528 1.35907 1.37400 1.37489 1.37850 1.40054 1.40156 1.40866 1.41345 1.42307 1.43064 1.43238 1.45239 1.45446 1.47096 1.47345 1.48099 1.50396 1.50622 1.52041 1.53160 1.54523 1.55825 1.55949 1.57588 1.59092 1.60917 1.62221 1.62318 1.65055 1.66685 1.67990 1.69148 1.70750 1.72132 1.73956 1.74901 1.75710 1.77414 1.80273 1.81341 1.85570 1.87076 1.94692 2.02987 2.03353 2.06033 2.10415 2.11867 2.13911 2.17031 2.20169 2.22421 2.24442 2.26567 2.29623 2.30841 2.31004 2.31839 2.35235 2.37069 2.38735 2.40125 2.42952 2.44762 2.51148 2.56408 2.59979 2.63883 2.64770 2.68348 2.71281 2.71686 2.72516 2.73533 2.75049 2.75302 2.77645 2.78641 2.79394 2.80950 2.82437 2.83757 3.06364 3.07776 3.09060 3.09933 3.10261 3.11185 3.12062 3.12269 3.13432 3.14534 3.14940 3.15046 3.15254 3.15701 3.16625 3.17348 3.18159 3.18558 3.24031 3.30996 3.32702 3.33267 3.33961 3.34642 3.36275 3.38063 3.39227 3.53441 3.68845 3.69343 3.70311 3.71968 3.72777 3.74168 3.76835 3.78623 3.79396 3.80827 3.82325 3.82938 3.84769 3.85667 3.87784 3.88987 3.90693 3.91086 3.92812 3.93649 3.94154 3.94375 3.95254 3.95786 3.96556 3.98595 4.09796 4.20919 4.23622 4.36463 4.64917 4.66878 4.95546 5.01512 5.02558 5.03496 5.04539 5.05472 5.07031 5.09739 5.13146 5.33518 5.35638 5.37215 5.38872 5.39825 5.42067 5.44297 5.47404 5.51096 5.57807 5.66457 5.66577 5.68630 5.69124 5.70624 5.71489 5.75501 5.79562 6.33413 6.34744 6.41015 6.41984 6.43739 6.46201 6.55738 6.66690 6.67339 14.56411 49.87784 49.88801 49.91248 49.91608 49.93177 49.94506 49.95221 49.96211 49.97215 66.83582 66.85216 66.86630 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 B F F F O 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 1.031149 -0.431766 -0.518806 -0.454554 -0.819627 0.332455 0.305983 0.385656 0.315251 -0.799373 0.409815 -0.789957 0.388029 0.389251 0.375822 -0.675370 0.287682 -0.703286 0.380595 -0.751596 0.420072 -0.660485 0.318090 0.301091 -0.721054 0.391744 0.315683 -0.747860 0.418097 0.307267 -1.00000 3.1193 1.3252 -4.6607 5.7627 -138.9045 -112.2500 -99.0185 5.0659 -0.8920 -1.4782 -22.1802 4.4743 17.7058 5.0659 -0.8920 -1.4782 149.0732 -11.7177 -35.3361 -9.3236 40.8818 3.9400 -33.7638 -26.2743 -29.7506 -0.5948 -3185.0303 -1493.5192 -900.4196 185.3547 37.2116 -12.5008 -78.9103 -15.8180 8.0423 -736.3034 -718.6921 -378.1728 17.8491 -15.0333 13.9654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF150 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5930059 RMSD=7.351e-09 Dipole=0.5019061,-0.5306817,-2.1463387 Quadrupole=-9.703431,-1.596622,11.300053,9.7728786,6.0129221,-0.3364675 PG=C01 [X(B1F3H17O9)] 0 -1.0500192664 -1.0211203835 0.5977026585 0 -2.3565977366 -1.1709642095 1.1510522935 0 -0.3848479434 0.0039456782 1.3416741914 0 -0.3496988849 -2.2443234864 0.803789709 0 -1.0853230835 -0.6358158236 -0.7872103954 0 -1.5004276026 -1.3132132695 -1.3351804092 0 1.5057623829 0.1803880874 1.7325006598 0 -1.072998322 2.5951669657 -0.156207356 0 3.8219098985 -1.1717976661 -2.3778031139 0 1.1130763244 0.4377456777 -2.2076003373 0 1.4654258072 1.11136598 -1.5844463267 0 2.0461001259 2.2514748382 -0.3063616679 0 2.3010229139 1.5585824989 0.3395844777 0 0.3713364066 0.0285735657 -1.719443902 0 1.178583744 2.5642022694 0.0168419811 0 -0.6134019251 2.7752370902 0.6922707344 0 -0.5357673737 1.8937966077 1.0900783129 0 2.4611732924 0.1928890176 1.5686525406 0 2.6092611128 -0.6650639768 1.1129106628 0 2.9453091548 -1.5718923805 -2.3244754064 0 2.3142583659 -0.810563938 -2.3212787239 0 -3.5279433615 1.4469148451 1.4913984288 0 -3.1634682014 0.5562790975 1.3678361879 0 -2.7892316 2.0338590238 1.2795955476 0 -1.897578653 1.9027977781 -1.6271325076 0 -1.6957510107 0.9854276777 -1.3450628189 0 -1.2925200383 2.0618096801 -2.3627807356 0 2.4902265715 -2.2973377294 0.3145402665 0 2.6567689334 -2.089263165 -0.6314474641 0 1.5250972399 -2.3611853312 0.3935185743 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.05,-1.0211,.5977;-2.3566,-1.171,1.1511;-.3848,.0039,1.3417;-.3497,-2.2443,.8038;-1.0853,-.6358,-.7872;-1.5004,-1.3132,-1.3352;1.5058,.1804,1.7325;-1.073,2.5952,-.1562;3.8219,-1.1718,-2.3778;1.1131,.4377,-2.2076;1.4654,1.1114,-1.5844;2.0461,2.2515,-.3064;2.301,1.5586,.3396;.3713,.0286,-1.7194;1.1786,2.5642,.0168;-.6134,2.7752,.6923;-.5358,1.8938,1.0901;2.4612,.1929,1.5687;2.6093,-.6651,1.1129;2.9453,-1.5719,-2.3245;2.3143,-.8106,-2.3213;-3.5279,1.4469,1.4914;-3.1635,.5563,1.3678;-2.7892,2.0339,1.2796;-1.8976,1.9028,-1.6271;-1.6958,.9854,-1.3451;-1.2925,2.0618,-2.3628;2.4902,-2.2973,.3145;2.6568,-2.0893,-.6314;1.5251,-2.3612,.3935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF150 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1066.9410273971 30 30 30 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) -0.0332923092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426813 0.000000 1.430632 2.303160 0.000000 1.424481 2.302246 2.311984 0.000000 1.437946 2.378946 2.330689 2.379017 0.000000 2.006047 2.633366 3.185118 2.601218 0.965117 0.000000 3.043585 4.133045 1.938630 3.191311 3.705247 4.547383 0.000000 3.694109 4.188114 3.071096 4.986524 3.292046 4.104645 4.006043 0.000000 5.710695 7.115250 5.737046 5.354920 5.186347 5.425342 4.907906 6.563965 0.000000 3.831057 5.089905 3.876765 4.289718 2.828958 3.264564 3.967976 3.693454 3.155531 0.000000 3.954331 5.224926 3.634842 4.501000 3.192890 3.838881 3.445357 3.268812 3.375688 0.982973 0.000000 4.594907 5.763757 3.698232 5.213875 4.286429 5.132575 2.956066 3.141567 4.377575 2.788343 1.808461 0.000000 4.236859 5.459152 3.261132 4.658745 4.189557 5.050057 2.114728 3.564314 4.141530 3.025829 2.144789 0.980985 0.000000 2.913980 4.137664 3.153231 3.471694 1.852655 2.334856 3.636742 3.334248 3.712248 0.977700 1.545217 3.121366 3.210018 0.000000 4.261292 5.266442 3.279392 5.106550 4.001486 4.903001 2.955182 2.258435 5.165191 3.078027 2.181086 0.977161 1.541202 3.177381 0.000000 3.822553 4.338400 2.855524 5.027720 3.747914 4.648957 3.508016 0.981616 6.684043 4.105344 3.503346 2.888693 3.177815 3.785530 1.926643 0.000000 3.000605 3.565375 1.912489 4.152183 3.197681 4.134896 2.741591 1.527667 6.357155 3.964020 3.430751 2.957029 2.953471 3.492178 2.130793 0.970163 0.000000 3.839927 5.024480 2.861303 3.798160 4.337566 5.137594 0.969439 4.608302 4.391866 4.017139 3.431785 2.815269 1.844282 3.899487 3.110672 4.109693 3.479048 0.000000 3.712485 4.991708 3.076458 3.368243 4.154668 4.827296 1.521969 5.079252 3.729930 3.805332 3.426339 3.292064 2.374373 3.675823 3.698157 4.732670 4.054564 0.982707 0.000000 4.980474 6.352185 5.197486 4.592960 4.414229 4.561819 4.647778 6.181631 0.965064 2.722018 3.152392 4.415823 4.160792 3.090775 5.070539 6.376732 5.982313 4.301777 3.570839 0.000000 4.459053 5.831284 4.622318 4.349527 3.733772 3.972011 4.250739 5.268780 1.551354 1.736098 2.226489 3.675307 3.562755 2.200296 4.259767 5.523644 5.203227 4.019959 3.449906 0.988866 0.000000 3.609709 2.888110 3.461737 4.919277 3.936524 4.440572 5.196192 3.171726 8.709117 6.019973 5.874279 5.911786 5.942726 5.246483 5.057079 3.301151 3.051865 6.119483 6.501460 8.097968 7.332397 0.000000 2.747355 1.918699 2.833106 4.009841 3.222422 3.683341 4.698509 3.293909 8.112433 5.575539 5.518220 5.728545 5.650007 4.722776 4.970951 3.447173 2.961573 5.639944 5.906020 7.448452 6.744132 0.970228 0.000000 3.580885 3.236447 3.147295 4.947783 3.781819 4.438577 4.699729 2.306958 8.207313 5.471391 5.211126 5.093432 5.198096 4.796311 4.197543 2.372515 2.265753 5.571308 6.037855 7.673052 6.863137 0.966984 1.526788 0.000000 3.770616 4.168576 3.835076 5.050142 2.794600 3.253566 5.082968 1.822890 6.536757 3.398141 3.455139 4.173561 4.649163 2.944353 3.550054 2.791038 3.039382 5.668823 5.866290 6.001110 5.058037 3.548402 3.519293 3.043237 0.000000 2.866626 3.364125 3.146479 4.106180 1.819959 2.306946 4.513222 2.095819 6.013714 2.988886 3.172728 4.084510 4.375014 2.308372 3.550931 2.919867 2.846157 5.137886 5.224834 5.388745 4.500973 3.408139 3.114191 3.030469 0.980747 0.000000 4.281089 4.891841 4.333781 5.427602 3.130900 3.534115 5.304853 2.280707 6.050937 2.906640 3.019174 3.925712 4.524330 2.704875 3.467183 3.209910 3.538805 5.747978 5.894079 5.582513 4.610976 4.497767 4.436730 3.937998 0.965691 1.535234 0.000000 3.773891 5.045808 3.823214 2.882248 4.093784 4.428928 3.019753 6.070814 3.207637 3.967167 4.034306 4.612425 3.860641 3.746552 5.044165 5.958708 5.227208 2.788346 1.820956 2.774486 3.031337 7.184900 6.420033 6.896613 6.376838 5.572543 6.362341 0.000000 4.048706 5.399484 4.186426 3.335086 4.017465 4.287164 3.473382 6.006738 2.291082 3.354552 3.545636 4.395521 3.791601 3.300329 4.925449 6.009127 5.387087 3.175991 2.252418 1.793675 2.146605 7.433821 6.698596 7.093035 6.137591 5.376560 5.985466 0.982814 0.000000 2.910101 4.130138 3.184452 1.922717 3.344445 3.638742 2.872776 5.622964 3.790807 3.843123 3.996814 4.694455 3.996192 3.392156 4.951909 5.571828 4.778831 2.963186 2.137701 3.166619 3.224489 6.421852 5.607454 6.222136 5.829176 4.959470 5.924444 0.970458 1.550864 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7268,-1.4678,-.2226;-1.9773,-2.1512,-.2919;-.7265,-.6965,.9824;.2989,-2.451,-.1202;-.5274,-.5812,-1.337;-.4907,-1.0621,-2.1729;.7749,-.2217,2.1132;-1.9068,2.0132,.1478;4.4515,.8225,-.9657;1.3996,1.4886,-1.4124;1.2883,1.9201,-.5362;1.0254,2.5569,1.1359;1.3372,1.7516,1.6014;.7647,.7453,-1.3926;.0515,2.4838,1.1696;-1.7981,1.9467,1.1211;-1.5048,1.0305,1.2462;1.6606,.0959,2.3466;2.2391,-.4391,1.7594;3.8118,.2279,-1.3763;2.965,.7379,-1.4013;-4.0945,-.2782,.3003;-3.4022,-.9209,.0788;-3.6044,.5098,.5721;-1.9764,1.7866,-1.6596;-1.5282,.9165,-1.5976;-1.3009,2.3746,-2.0211;2.9662,-1.5855,.5458;3.292,-.9804,-.1568;2.1143,-1.9166,.2196; 0.5693783 0.3733416 0.3159272 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= 388 RedAO= T EigKep= 1.67D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59300592598 -1012.59300592599 -0.000000000006 -1012.59300593 2 1.009309411114e+03 -4.549443122402e+03 1.460622810521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4078.300S Tue Aug 1 19:25:23 2023 -24.65110 -24.64433 -24.64349 -19.12322 -19.12168 -19.11908 -19.11835 -19.11811 -19.11594 -19.11508 -19.11305 -19.11174 -6.85720 -1.20047 -1.15895 -1.15379 -1.02085 -1.01596 -1.01145 -1.00716 -1.00616 -1.00502 -0.99860 -0.99241 -0.98872 -0.58025 -0.54119 -0.53227 -0.52913 -0.52775 -0.52518 -0.52306 -0.52165 -0.51774 -0.51428 -0.50068 -0.49390 -0.43911 -0.42916 -0.42222 -0.41865 -0.41366 -0.40612 -0.40520 -0.39868 -0.39657 -0.39077 -0.38824 -0.38219 -0.37904 -0.37061 -0.35588 -0.32272 -0.32234 -0.32110 -0.31890 -0.31781 -0.31697 -0.31472 -0.31157 -0.31084 -0.00485 0.02361 0.02774 0.02959 0.05983 0.07163 0.07519 0.08286 0.09028 0.10759 0.11850 0.12567 0.12890 0.13464 0.13616 0.14105 0.14606 0.15043 0.15890 0.16448 0.17230 0.17477 0.17803 0.18216 0.18517 0.19416 0.19816 0.20099 0.20804 0.21388 0.21612 0.22360 0.22665 0.23192 0.24300 0.24472 0.24793 0.25150 0.25628 0.25860 0.26418 0.26763 0.28006 0.28106 0.28402 0.28670 0.28942 0.29313 0.29681 0.30169 0.30979 0.31606 0.32477 0.33257 0.33575 0.34584 0.34939 0.36744 0.36985 0.38804 0.39656 0.42014 0.42367 0.43555 0.44776 0.45472 0.48525 0.49602 0.50787 0.51398 0.52184 0.53020 0.53272 0.53966 0.55027 0.55602 0.56862 0.57272 0.57960 0.58807 0.59421 0.60498 0.61140 0.61502 0.64133 0.64546 0.65145 0.66498 0.67445 0.68662 0.70280 0.71118 0.72230 0.77716 0.93410 0.95137 0.96181 0.96822 0.98373 0.99606 1.00169 1.00325 1.01013 1.02170 1.02510 1.03473 1.04198 1.04724 1.05215 1.06203 1.06682 1.07808 1.08468 1.09019 1.09291 1.10180 1.11456 1.11721 1.12298 1.13937 1.16888 1.18764 1.20546 1.22348 1.24358 1.24672 1.26954 1.27948 1.28663 1.29109 1.32178 1.32669 1.33886 1.34279 1.35216 1.35528 1.35907 1.37400 1.37489 1.37850 1.40054 1.40156 1.40866 1.41345 1.42307 1.43064 1.43238 1.45239 1.45446 1.47096 1.47345 1.48099 1.50396 1.50622 1.52041 1.53160 1.54523 1.55825 1.55949 1.57588 1.59092 1.60917 1.62221 1.62318 1.65055 1.66685 1.67990 1.69148 1.70750 1.72132 1.73956 1.74901 1.75710 1.77414 1.80273 1.81341 1.85570 1.87076 1.94692 2.02987 2.03353 2.06033 2.10415 2.11867 2.13911 2.17031 2.20169 2.22421 2.24442 2.26567 2.29623 2.30841 2.31004 2.31839 2.35235 2.37069 2.38735 2.40125 2.42952 2.44762 2.51148 2.56408 2.59979 2.63883 2.64770 2.68348 2.71281 2.71686 2.72516 2.73533 2.75049 2.75302 2.77645 2.78641 2.79394 2.80950 2.82437 2.83757 3.06364 3.07776 3.09060 3.09933 3.10261 3.11185 3.12062 3.12269 3.13432 3.14534 3.14940 3.15046 3.15254 3.15701 3.16625 3.17348 3.18159 3.18558 3.24031 3.30996 3.32702 3.33267 3.33961 3.34642 3.36275 3.38063 3.39227 3.53441 3.68845 3.69343 3.70311 3.71968 3.72777 3.74168 3.76835 3.78623 3.79396 3.80827 3.82325 3.82938 3.84769 3.85667 3.87784 3.88987 3.90693 3.91086 3.92812 3.93649 3.94154 3.94375 3.95254 3.95786 3.96556 3.98595 4.09796 4.20919 4.23622 4.36463 4.64917 4.66878 4.95546 5.01512 5.02558 5.03496 5.04539 5.05472 5.07031 5.09739 5.13146 5.33518 5.35638 5.37215 5.38872 5.39825 5.42067 5.44297 5.47404 5.51096 5.57807 5.66457 5.66577 5.68630 5.69124 5.70624 5.71489 5.75501 5.79562 6.33413 6.34744 6.41015 6.41984 6.43739 6.46201 6.55738 6.66690 6.67339 14.56411 49.87784 49.88801 49.91248 49.91608 49.93177 49.94506 49.95221 49.96211 49.97215 66.83582 66.85216 66.86630 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 B F F F O 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 1.031149 -0.431766 -0.518806 -0.454554 -0.819627 0.332455 0.305983 0.385656 0.315251 -0.799373 0.409815 -0.789957 0.388029 0.389251 0.375822 -0.675370 0.287682 -0.703286 0.380595 -0.751596 0.420072 -0.660485 0.318090 0.301091 -0.721054 0.391744 0.315683 -0.747860 0.418097 0.307267 -1.00000 3.1193 1.3252 -4.6607 5.7627 -138.9045 -112.2500 -99.0185 5.0659 -0.8920 -1.4782 -22.1802 4.4743 17.7058 5.0659 -0.8920 -1.4782 149.0732 -11.7177 -35.3361 -9.3236 40.8818 3.9400 -33.7638 -26.2743 -29.7506 -0.5948 -3185.0303 -1493.5192 -900.4196 185.3547 37.2116 -12.5008 -78.9103 -15.8180 8.0423 -736.3034 -718.6921 -378.1728 17.8491 -15.0333 13.9654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF150 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5930059 RMSD=7.351e-09 Dipole=0.5019061,-0.5306817,-2.1463387 Quadrupole=-9.703431,-1.596622,11.300053,9.7728786,6.0129221,-0.3364675 PG=C01 [X(B1F3H17O9)] 0 -1.0500192664 -1.0211203835 0.5977026585 0 -2.3565977366 -1.1709642095 1.1510522935 0 -0.3848479434 0.0039456782 1.3416741914 0 -0.3496988849 -2.2443234864 0.803789709 0 -1.0853230835 -0.6358158236 -0.7872103954 0 -1.5004276026 -1.3132132695 -1.3351804092 0 1.5057623829 0.1803880874 1.7325006598 0 -1.072998322 2.5951669657 -0.156207356 0 3.8219098985 -1.1717976661 -2.3778031139 0 1.1130763244 0.4377456777 -2.2076003373 0 1.4654258072 1.11136598 -1.5844463267 0 2.0461001259 2.2514748382 -0.3063616679 0 2.3010229139 1.5585824989 0.3395844777 0 0.3713364066 0.0285735657 -1.719443902 0 1.178583744 2.5642022694 0.0168419811 0 -0.6134019251 2.7752370902 0.6922707344 0 -0.5357673737 1.8937966077 1.0900783129 0 2.4611732924 0.1928890176 1.5686525406 0 2.6092611128 -0.6650639768 1.1129106628 0 2.9453091548 -1.5718923805 -2.3244754064 0 2.3142583659 -0.810563938 -2.3212787239 0 -3.5279433615 1.4469148451 1.4913984288 0 -3.1634682014 0.5562790975 1.3678361879 0 -2.7892316 2.0338590238 1.2795955476 0 -1.897578653 1.9027977781 -1.6271325076 0 -1.6957510107 0.9854276777 -1.3450628189 0 -1.2925200383 2.0618096801 -2.3627807356 0 2.4902265715 -2.2973377294 0.3145402665 0 2.6567689334 -2.089263165 -0.6314474641 0 1.5250972399 -2.3611853312 0.3935185743 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.05,-1.0211,.5977;-2.3566,-1.171,1.1511;-.3848,.0039,1.3417;-.3497,-2.2443,.8038;-1.0853,-.6358,-.7872;-1.5004,-1.3132,-1.3352;1.5058,.1804,1.7325;-1.073,2.5952,-.1562;3.8219,-1.1718,-2.3778;1.1131,.4377,-2.2076;1.4654,1.1114,-1.5844;2.0461,2.2515,-.3064;2.301,1.5586,.3396;.3713,.0286,-1.7194;1.1786,2.5642,.0168;-.6134,2.7752,.6923;-.5358,1.8938,1.0901;2.4612,.1929,1.5687;2.6093,-.6651,1.1129;2.9453,-1.5719,-2.3245;2.3143,-.8106,-2.3213;-3.5279,1.4469,1.4914;-3.1635,.5563,1.3678;-2.7892,2.0339,1.2796;-1.8976,1.9028,-1.6271;-1.6958,.9854,-1.3451;-1.2925,2.0618,-2.3628;2.4902,-2.2973,.3145;2.6568,-2.0893,-.6314;1.5251,-2.3612,.3935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF150 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1066.9410273971 30 30 30 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) -0.0332923092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426813 0.000000 1.430632 2.303160 0.000000 1.424481 2.302246 2.311984 0.000000 1.437946 2.378946 2.330689 2.379017 0.000000 2.006047 2.633366 3.185118 2.601218 0.965117 0.000000 3.043585 4.133045 1.938630 3.191311 3.705247 4.547383 0.000000 3.694109 4.188114 3.071096 4.986524 3.292046 4.104645 4.006043 0.000000 5.710695 7.115250 5.737046 5.354920 5.186347 5.425342 4.907906 6.563965 0.000000 3.831057 5.089905 3.876765 4.289718 2.828958 3.264564 3.967976 3.693454 3.155531 0.000000 3.954331 5.224926 3.634842 4.501000 3.192890 3.838881 3.445357 3.268812 3.375688 0.982973 0.000000 4.594907 5.763757 3.698232 5.213875 4.286429 5.132575 2.956066 3.141567 4.377575 2.788343 1.808461 0.000000 4.236859 5.459152 3.261132 4.658745 4.189557 5.050057 2.114728 3.564314 4.141530 3.025829 2.144789 0.980985 0.000000 2.913980 4.137664 3.153231 3.471694 1.852655 2.334856 3.636742 3.334248 3.712248 0.977700 1.545217 3.121366 3.210018 0.000000 4.261292 5.266442 3.279392 5.106550 4.001486 4.903001 2.955182 2.258435 5.165191 3.078027 2.181086 0.977161 1.541202 3.177381 0.000000 3.822553 4.338400 2.855524 5.027720 3.747914 4.648957 3.508016 0.981616 6.684043 4.105344 3.503346 2.888693 3.177815 3.785530 1.926643 0.000000 3.000605 3.565375 1.912489 4.152183 3.197681 4.134896 2.741591 1.527667 6.357155 3.964020 3.430751 2.957029 2.953471 3.492178 2.130793 0.970163 0.000000 3.839927 5.024480 2.861303 3.798160 4.337566 5.137594 0.969439 4.608302 4.391866 4.017139 3.431785 2.815269 1.844282 3.899487 3.110672 4.109693 3.479048 0.000000 3.712485 4.991708 3.076458 3.368243 4.154668 4.827296 1.521969 5.079252 3.729930 3.805332 3.426339 3.292064 2.374373 3.675823 3.698157 4.732670 4.054564 0.982707 0.000000 4.980474 6.352185 5.197486 4.592960 4.414229 4.561819 4.647778 6.181631 0.965064 2.722018 3.152392 4.415823 4.160792 3.090775 5.070539 6.376732 5.982313 4.301777 3.570839 0.000000 4.459053 5.831284 4.622318 4.349527 3.733772 3.972011 4.250739 5.268780 1.551354 1.736098 2.226489 3.675307 3.562755 2.200296 4.259767 5.523644 5.203227 4.019959 3.449906 0.988866 0.000000 3.609709 2.888110 3.461737 4.919277 3.936524 4.440572 5.196192 3.171726 8.709117 6.019973 5.874279 5.911786 5.942726 5.246483 5.057079 3.301151 3.051865 6.119483 6.501460 8.097968 7.332397 0.000000 2.747355 1.918699 2.833106 4.009841 3.222422 3.683341 4.698509 3.293909 8.112433 5.575539 5.518220 5.728545 5.650007 4.722776 4.970951 3.447173 2.961573 5.639944 5.906020 7.448452 6.744132 0.970228 0.000000 3.580885 3.236447 3.147295 4.947783 3.781819 4.438577 4.699729 2.306958 8.207313 5.471391 5.211126 5.093432 5.198096 4.796311 4.197543 2.372515 2.265753 5.571308 6.037855 7.673052 6.863137 0.966984 1.526788 0.000000 3.770616 4.168576 3.835076 5.050142 2.794600 3.253566 5.082968 1.822890 6.536757 3.398141 3.455139 4.173561 4.649163 2.944353 3.550054 2.791038 3.039382 5.668823 5.866290 6.001110 5.058037 3.548402 3.519293 3.043237 0.000000 2.866626 3.364125 3.146479 4.106180 1.819959 2.306946 4.513222 2.095819 6.013714 2.988886 3.172728 4.084510 4.375014 2.308372 3.550931 2.919867 2.846157 5.137886 5.224834 5.388745 4.500973 3.408139 3.114191 3.030469 0.980747 0.000000 4.281089 4.891841 4.333781 5.427602 3.130900 3.534115 5.304853 2.280707 6.050937 2.906640 3.019174 3.925712 4.524330 2.704875 3.467183 3.209910 3.538805 5.747978 5.894079 5.582513 4.610976 4.497767 4.436730 3.937998 0.965691 1.535234 0.000000 3.773891 5.045808 3.823214 2.882248 4.093784 4.428928 3.019753 6.070814 3.207637 3.967167 4.034306 4.612425 3.860641 3.746552 5.044165 5.958708 5.227208 2.788346 1.820956 2.774486 3.031337 7.184900 6.420033 6.896613 6.376838 5.572543 6.362341 0.000000 4.048706 5.399484 4.186426 3.335086 4.017465 4.287164 3.473382 6.006738 2.291082 3.354552 3.545636 4.395521 3.791601 3.300329 4.925449 6.009127 5.387087 3.175991 2.252418 1.793675 2.146605 7.433821 6.698596 7.093035 6.137591 5.376560 5.985466 0.982814 0.000000 2.910101 4.130138 3.184452 1.922717 3.344445 3.638742 2.872776 5.622964 3.790807 3.843123 3.996814 4.694455 3.996192 3.392156 4.951909 5.571828 4.778831 2.963186 2.137701 3.166619 3.224489 6.421852 5.607454 6.222136 5.829176 4.959470 5.924444 0.970458 1.550864 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7268,-1.4678,-.2226;-1.9773,-2.1512,-.2919;-.7265,-.6965,.9824;.2989,-2.451,-.1202;-.5274,-.5812,-1.337;-.4907,-1.0621,-2.1729;.7749,-.2217,2.1132;-1.9068,2.0132,.1478;4.4515,.8225,-.9657;1.3996,1.4886,-1.4124;1.2883,1.9201,-.5362;1.0254,2.5569,1.1359;1.3372,1.7516,1.6014;.7647,.7453,-1.3926;.0515,2.4838,1.1696;-1.7981,1.9467,1.1211;-1.5048,1.0305,1.2462;1.6606,.0959,2.3466;2.2391,-.4391,1.7594;3.8118,.2279,-1.3763;2.965,.7379,-1.4013;-4.0945,-.2782,.3003;-3.4022,-.9209,.0788;-3.6044,.5098,.5721;-1.9764,1.7866,-1.6596;-1.5282,.9165,-1.5976;-1.3009,2.3746,-2.0211;2.9662,-1.5855,.5458;3.292,-.9804,-.1568;2.1143,-1.9166,.2196; 0.5693783 0.3733416 0.3159272 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= 660 RedAO= T EigKep= 4.45D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 723 723 723 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59947670985 -1012.63873611554 -0.039259405688 -1012.63892276126 -0.000186645724 -1012.63907632840 -0.000153567141 -1012.63908738645 -0.000011058052 -1012.63908841255 -0.000001026099 -1012.63908843741 -0.000000024856 -1012.63908844927 -0.000000011860 -1012.63908844937 -0.000000000100 -1012.63908845 9 1.009176192665e+03 -4.549957476476e+03 1.461224300521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT2920S Tue Aug 1 19:31:29 2023 -24.64907 -24.64246 -24.64161 -19.12284 -19.11964 -19.11880 -19.11822 -19.11760 -19.11563 -19.11477 -19.11266 -19.11131 -6.84708 -1.19680 -1.15603 -1.15085 -1.01925 -1.01461 -1.00968 -1.00570 -1.00480 -1.00343 -0.99689 -0.99106 -0.98733 -0.57687 -0.53879 -0.53047 -0.52765 -0.52613 -0.52380 -0.52158 -0.52024 -0.51628 -0.51225 -0.49799 -0.49120 -0.43785 -0.42805 -0.42166 -0.41836 -0.41324 -0.40581 -0.40470 -0.39825 -0.39657 -0.39067 -0.38822 -0.38162 -0.37875 -0.36981 -0.35474 -0.32275 -0.32188 -0.32115 -0.31901 -0.31798 -0.31709 -0.31478 -0.31163 -0.31087 -0.00523 0.02306 0.02719 0.02884 0.05855 0.07024 0.07397 0.08171 0.08898 0.10595 0.11639 0.12240 0.12676 0.13259 0.13394 0.13845 0.14272 0.14809 0.15693 0.16156 0.17003 0.17293 0.17454 0.17818 0.18196 0.18795 0.19574 0.19801 0.20489 0.20969 0.21164 0.21987 0.22063 0.22622 0.23533 0.23797 0.23915 0.24113 0.24967 0.25088 0.25679 0.26099 0.26818 0.27363 0.27537 0.27700 0.28164 0.28396 0.29078 0.29523 0.29912 0.30293 0.31188 0.32011 0.32651 0.33443 0.33886 0.35443 0.36401 0.37670 0.38053 0.39810 0.40362 0.40554 0.41801 0.42272 0.45548 0.45707 0.47428 0.47585 0.48129 0.49197 0.49764 0.50079 0.51520 0.51990 0.52709 0.53246 0.54117 0.54976 0.55938 0.56740 0.56980 0.57252 0.58373 0.58903 0.59962 0.60470 0.60868 0.61229 0.61709 0.62150 0.63239 0.63939 0.64080 0.65524 0.66383 0.66875 0.67859 0.68278 0.68805 0.70053 0.70948 0.71872 0.72636 0.72754 0.73317 0.74060 0.76143 0.77623 0.78575 0.78740 0.79375 0.80073 0.81492 0.83082 0.83718 0.85325 0.85800 0.86641 0.88301 0.89074 0.89837 0.90153 0.90824 0.91459 0.91978 0.92510 0.93653 0.94708 0.95088 0.95457 0.96463 0.97896 0.98340 0.98750 0.99317 0.99799 1.00329 1.01436 1.02083 1.02422 1.03214 1.03668 1.03869 1.04345 1.04788 1.05624 1.05788 1.06349 1.07155 1.08052 1.08510 1.08751 1.09756 1.10330 1.10538 1.11108 1.12382 1.12813 1.13829 1.14746 1.15351 1.16523 1.16711 1.17348 1.18356 1.19611 1.20143 1.21122 1.21588 1.21957 1.23917 1.24363 1.24692 1.25368 1.26457 1.27326 1.28254 1.28749 1.29606 1.30495 1.32081 1.32948 1.33684 1.34187 1.35459 1.36040 1.36359 1.37109 1.37688 1.37973 1.38822 1.40176 1.41535 1.41725 1.42263 1.42722 1.43429 1.44364 1.44812 1.46570 1.46824 1.48268 1.50735 1.50866 1.52326 1.53104 1.54369 1.55386 1.57095 1.57630 1.58145 1.59070 1.60446 1.61201 1.61551 1.62813 1.63945 1.65145 1.66318 1.68338 1.69380 1.71303 1.72124 1.72886 1.73612 1.76049 1.76958 1.77836 1.78973 1.81242 1.83440 1.85030 1.86805 1.88706 1.89447 1.95152 1.95559 1.97929 1.98718 2.02125 2.03721 2.04652 2.06221 2.09901 2.13073 2.13604 2.18873 2.19307 2.22201 2.23630 2.23993 2.24815 2.25472 2.26674 2.28124 2.29588 2.32155 2.32463 2.33938 2.35954 2.44098 2.53547 2.58685 2.60703 2.67757 2.68783 2.72207 2.72746 2.74286 2.75710 2.75847 2.76992 2.78014 2.78895 2.80443 2.82038 2.83663 2.84575 2.86476 2.87195 2.89310 2.91279 2.94175 2.98149 3.05976 3.08855 3.11330 3.12687 3.14592 3.16540 3.18150 3.18432 3.19598 3.21723 3.22427 3.25054 3.25435 3.26690 3.28622 3.30104 3.30580 3.31177 3.32587 3.33797 3.35911 3.37598 3.38893 3.40056 3.40807 3.43072 3.43595 3.43785 3.45220 3.46811 3.48342 3.49187 3.49635 3.50748 3.51090 3.51507 3.52135 3.53862 3.55216 3.57996 3.58377 3.59636 3.60685 3.62456 3.64133 3.65890 3.68745 3.81125 3.82561 3.86266 3.89303 3.90802 3.94119 3.95708 3.96193 4.00236 4.02185 4.02676 4.05929 4.07768 4.08433 4.09051 4.11108 4.13032 4.13503 4.15229 4.15781 4.17133 4.19676 4.21346 4.22864 4.23291 4.24399 4.26951 4.29578 4.33746 4.35027 4.35315 4.36913 4.38050 4.39658 4.40456 4.42884 4.65848 4.66134 4.67166 4.68062 4.69718 4.70493 4.71391 4.72249 4.73370 4.75118 4.76174 4.76411 4.77194 4.79091 4.79720 4.80195 4.82589 4.84227 4.86713 4.87250 4.89283 4.89729 4.90182 4.92238 4.92651 4.95684 4.96485 4.98968 4.99992 5.01705 5.02030 5.02256 5.02465 5.02909 5.03619 5.04513 5.04712 5.05228 5.06428 5.07842 5.09033 5.12615 5.15025 5.15785 5.17083 5.18677 5.19663 5.20686 5.21557 5.22005 5.23454 5.25633 5.27068 5.28554 5.30021 5.30116 5.30469 5.31613 5.32404 5.33030 5.33409 5.35556 5.36084 5.36987 5.37782 5.38177 5.39965 5.40608 5.41172 5.42479 5.43419 5.44165 5.45256 5.45577 5.46780 5.46835 5.46917 5.48773 5.50787 5.54062 5.56031 5.57518 5.59052 5.59544 5.59818 5.60365 5.61710 5.61861 5.62324 5.62474 5.64420 5.65800 5.67079 5.68268 5.69895 5.70960 5.72989 5.74679 5.76642 5.79602 5.82169 5.82994 5.85357 5.87809 5.88959 5.92164 5.94144 5.97283 5.99699 6.14194 6.44572 6.50776 6.51876 6.53116 6.59093 6.63200 6.65515 6.65760 6.66774 6.67474 6.70884 6.71734 6.75296 6.77452 6.81289 6.86079 6.87250 6.92031 6.93574 6.94420 6.97172 6.98266 6.99377 7.00700 7.01238 7.01925 7.02476 7.05290 7.06216 7.07670 7.07852 7.09102 7.09397 7.11417 7.12468 7.13305 7.14635 7.16540 7.25693 7.32365 7.38397 7.40132 7.45020 7.45429 7.65516 8.06459 8.08963 14.33772 14.34371 14.37085 14.37240 14.37472 14.37732 14.38301 14.38884 14.39184 14.39338 14.39666 14.40422 14.40880 14.41334 14.41739 14.42465 14.44329 14.44756 14.45780 14.46331 14.46572 14.47160 14.47509 14.48006 14.49935 14.54110 14.59531 14.65008 14.67605 14.68165 14.68415 14.68884 14.70119 14.70813 14.71439 14.74458 15.02749 15.06533 15.08416 15.08571 15.08616 15.09042 15.09922 15.10442 15.10888 16.03916 19.34837 19.36567 19.37170 19.38642 19.40164 19.40573 19.42755 19.44769 19.45307 19.49905 19.54899 19.57900 19.61457 19.64829 19.64973 50.01595 50.02706 50.04483 50.04926 50.05519 50.06461 50.07132 50.08196 50.20080 67.00831 67.06647 67.07584 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 B F F F O 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 1.374081 -0.534440 -0.505670 -0.537086 -1.014827 0.306041 0.334339 0.436930 0.291326 -0.910876 0.440696 -0.808182 0.402764 0.480370 0.381218 -0.786902 0.342953 -0.764288 0.410480 -0.822761 0.515593 -0.762573 0.378538 0.354119 -0.788767 0.491557 0.292145 -0.813810 0.455345 0.361688 -1.00000 3.0481 1.4089 -4.5067 5.6201 -135.9139 -110.7029 -97.9844 4.6667 -0.7395 -1.3371 -21.0468 4.1642 16.8826 4.6667 -0.7395 -1.3371 143.2580 -9.4067 -34.0242 -9.0504 39.7997 4.2643 -31.8446 -25.3949 -28.5970 -0.5728 -3115.0418 -1475.3094 -892.0512 175.7531 37.3440 -12.2037 -76.4523 -14.7858 8.8858 -726.2733 -707.1659 -374.7383 17.3716 -13.6161 12.5653 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF150 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6390884 RMSD=6.448e-09 Dipole=0.5090734,-0.4736827,-2.098947 Quadrupole=-9.1842283,-1.4802874,10.6645157,9.2242245,5.8329784,-0.2739683 PG=C01 [X(B1F3H17O9)] 0 -1.0500192664 -1.0211203835 0.5977026585 0 -2.3565977366 -1.1709642095 1.1510522935 0 -0.3848479434 0.0039456782 1.3416741914 0 -0.3496988849 -2.2443234864 0.803789709 0 -1.0853230835 -0.6358158236 -0.7872103954 0 -1.5004276026 -1.3132132695 -1.3351804092 0 1.5057623829 0.1803880874 1.7325006598 0 -1.072998322 2.5951669657 -0.156207356 0 3.8219098985 -1.1717976661 -2.3778031139 0 1.1130763244 0.4377456777 -2.2076003373 0 1.4654258072 1.11136598 -1.5844463267 0 2.0461001259 2.2514748382 -0.3063616679 0 2.3010229139 1.5585824989 0.3395844777 0 0.3713364066 0.0285735657 -1.719443902 0 1.178583744 2.5642022694 0.0168419811 0 -0.6134019251 2.7752370902 0.6922707344 0 -0.5357673737 1.8937966077 1.0900783129 0 2.4611732924 0.1928890176 1.5686525406 0 2.6092611128 -0.6650639768 1.1129106628 0 2.9453091548 -1.5718923805 -2.3244754064 0 2.3142583659 -0.810563938 -2.3212787239 0 -3.5279433615 1.4469148451 1.4913984288 0 -3.1634682014 0.5562790975 1.3678361879 0 -2.7892316 2.0338590238 1.2795955476 0 -1.897578653 1.9027977781 -1.6271325076 0 -1.6957510107 0.9854276777 -1.3450628189 0 -1.2925200383 2.0618096801 -2.3627807356 0 2.4902265715 -2.2973377294 0.3145402665 0 2.6567689334 -2.089263165 -0.6314474641 0 1.5250972399 -2.3611853312 0.3935185743