Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 9Agua-BF3 CONF7 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3342,-1.7879,.1214;.5981,-2.2403,1.0675;.2507,-.8246,-.6981;-.7885,-2.8553,-.6354;-1.4899,-1.1981,.8647;-2.3182,-1.0618,.2639;-1.2789,-.244,1.3063;-1.3959,3.3849,-.4828;-.1083,1.1567,2.0399;2.4944,-.0062,-1.673;1.5303,1.5635,2.2561;1.6307,2.0768,1.4337;-3.467,-.7918,-.6595;-3.0854,-.1665,-1.3303;2.0681,.7688,2.0918;-3.642,-1.6063,-1.1445;-1.0626,1.041,1.7925;-1.1677,1.614,.9994;-1.0577,2.4853,-.5429;-.0764,2.572,-.5861;3.1094,.5378,-1.1707;3.1801,.082,-.3097;-2.3276,.9,-2.3814;-1.8504,1.5043,-1.7739;-1.6331,.3726,-2.7894;1.6253,2.6371,-.3645;2.1726,1.898,-.7265;2.0761,3.4502,-.6129;3.028,-.6561,1.3543;3.7686,-1.0892,1.7916;2.334,-1.3259,1.2941; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212127/Gau-21447.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212127/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 17 18 19 19 20 21 21 22 23 23 26 26 29 29 2 3 4 5 31 6 7 13 17 19 11 17 21 12 15 26 14 16 23 29 18 19 20 24 26 22 27 29 24 25 27 28 30 31 1.4032 1.3935 1.3851 1.4953 1.9751 1.0323 1.0723 1.4984 1.3908 0.963 1.7021 0.9926 0.9625 0.9747 0.9735 1.8834 0.9933 0.9639 1.6782 1.8697 0.9841 1.7748 0.9861 1.7624 1.7172 0.9767 1.7103 1.8266 0.9808 0.9628 0.9883 0.9623 0.963 0.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 9 9 12 11 6 6 14 7 7 9 8 8 8 18 18 20 10 10 22 14 14 24 12 12 12 20 20 27 15 15 15 22 22 30 2 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 3 4 5 4 5 5 31 6 7 7 12 15 15 26 14 16 16 9 18 18 18 20 24 20 24 24 22 27 27 24 25 25 20 27 28 27 28 28 22 30 31 30 31 31 29 109.9107 109.7446 107.7844 110.4334 110.1293 108.7885 120.7982 112.508 113.8012 106.2648 96.7666 108.3779 103.3319 164.1501 103.5972 107.2735 105.1802 110.1434 103.8713 103.6305 112.4902 105.6675 113.9288 98.2148 107.812 117.78 104.0367 103.6001 100.4762 102.9075 104.0661 104.4224 96.5912 97.2174 119.7642 118.2415 117.5744 106.1316 95.4019 123.949 100.6107 122.1022 106.4476 105.5912 163.5783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 11 13 11 17 19 21 19 21 5 5 11 13 11 17 19 21 19 21 6 7 9 14 15 18 20 22 24 27 6 7 9 14 15 18 20 22 24 27 13 17 17 23 29 19 26 29 23 26 13 17 17 23 29 19 26 29 23 26 4 10 1 1 1 1 1 1 1 1 4 10 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.55 182.1639 175.8499 173.9812 171.5294 175.5432 173.3464 175.9318 176.3225 184.2632 175.3125 190.1989 182.4634 167.2068 188.3421 189.3755 187.5173 175.5156 174.1958 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 5 2 2 3 3 4 4 1 1 1 7 7 1 1 6 6 12 12 15 15 9 15 9 9 9 12 12 12 11 11 11 6 6 16 16 7 7 7 9 9 9 8 8 18 18 20 20 8 8 8 18 18 18 24 24 24 10 10 10 22 22 22 10 10 10 27 27 27 15 22 30 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 29 29 29 2 2 2 5 5 5 5 5 5 31 13 13 13 13 17 17 17 17 17 17 17 17 12 12 29 29 29 29 29 29 26 26 26 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 6 7 6 7 6 7 29 14 16 14 16 9 18 9 18 7 18 7 18 26 26 22 30 31 22 30 31 20 27 28 24 25 24 25 8 20 24 8 20 24 14 25 14 25 14 25 12 27 28 12 27 28 12 27 28 12 20 28 12 20 28 15 30 31 15 30 31 2 2 2 9.7767 131.4123 -110.2611 -165.3747 73.6864 74.7257 -46.2133 -46.4359 -167.3748 36.3676 -59.5584 50.9675 64.1819 174.7077 -31.2897 78.7492 -154.2286 -44.1898 101.6538 -6.8713 -3.8226 -112.3477 -52.1775 58.5795 93.3503 -133.1451 -13.5886 -5.2655 128.2391 -112.2043 62.9121 -56.7429 -170.0118 -45.0695 63.0025 -156.9132 -48.8412 147.8594 -102.0756 19.0828 -99.5823 10.4827 131.6411 -111.612 140.9703 12.9703 -94.4474 121.8967 14.479 102.3851 -157.7518 -24.5704 -11.8237 88.0394 -138.7792 -124.1252 -24.2621 108.9193 109.2475 10.0802 -127.8536 2.4965 -96.6708 125.3954 -107.8294 116.1963 -6.0982 -2.7045 -138.6788 99.0267 34.2229 -64.7039 164.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1089.8313756057 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.76D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00232 0.00275 0.00288 0.00339 0.00430 0.00598 0.00682 0.00742 0.00868 0.01052 0.01128 0.01258 0.01391 0.01463 0.01853 0.02097 0.02255 0.02346 0.02530 0.02549 0.02920 0.03338 0.03564 0.03773 0.03824 0.04074 0.04340 0.04441 0.04535 0.04784 0.04961 0.05140 0.05295 0.05520 0.05621 0.05732 0.05919 0.06195 0.06369 0.06639 0.06670 0.06896 0.07055 0.07216 0.07233 0.07618 0.07750 0.08053 0.08267 0.08457 0.08770 0.09171 0.09885 0.10372 0.10513 0.10741 0.11578 0.12219 0.12926 0.14532 0.16018 0.17398 0.19072 0.22205 0.30596 0.31995 0.39849 0.40395 0.41486 0.42908 0.45288 0.46036 0.46975 0.47790 0.49388 0.50055 0.50642 0.50948 0.51841 0.53790 0.54655 0.54799 0.54847 0.54978 0.56090 0.58485 -1.26820367e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.66070 2.69137 2.63100 2.80934 3.51151 1.92826 1.99155 2.95048 2.73505 1.82412 3.32951 1.86868 1.83199 1.84615 1.84745 3.55547 1.86745 1.82543 3.34396 3.46819 1.85899 3.38497 1.86284 3.39198 3.31752 1.84872 3.29232 3.49312 1.85505 1.83083 1.86849 1.82355 1.82422 1.83587 1.90511 1.93949 1.88264 1.90980 1.92845 1.89836 2.32579 1.98544 2.02118 1.86625 1.68178 1.83703 1.81864 2.85982 1.71453 1.93585 1.84619 1.96676 1.85338 1.81656 2.08719 1.85734 2.10107 1.71916 1.71662 1.94695 1.79898 1.84526 1.78657 1.79469 1.65492 1.81340 1.71313 1.62638 2.20091 1.87522 2.11659 1.85671 1.53117 2.21425 1.83894 2.21983 1.72881 1.85424 2.84655 3.21005 3.19210 3.19856 2.90339 2.99875 3.03064 2.92712 2.89829 3.02135 3.00340 3.26840 3.06772 3.30477 3.25642 3.03584 3.31776 3.22523 3.25997 3.12558 3.02377 0.33464 2.44250 -1.76131 -3.08218 1.02831 1.11982 -1.05287 -0.97682 3.13367 0.51164 -1.00747 0.91213 1.19928 3.11888 -0.47610 1.50956 -2.70005 -0.71439 1.81683 -0.14648 -0.03143 -1.99473 -0.78869 1.08813 1.46566 -2.43915 -0.24736 -0.25511 2.12326 -1.96813 1.06409 -0.82321 -2.79485 -1.25484 0.56513 3.07545 -1.38777 2.39529 -1.90913 0.05621 -1.85887 0.11990 2.08524 -1.55564 3.03553 0.72985 -0.96216 2.50273 0.81072 1.90478 -2.72894 -0.57476 -0.24475 1.40472 -2.72429 -1.97601 -0.32654 1.82764 1.56103 -0.14543 -2.48492 -0.29396 -2.00042 1.94327 -1.67611 2.20285 0.15764 0.18870 -2.21552 2.02245 0.75252 -0.82045 3.13885 -0.00003 0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00288 0.00008 -0.00081 0.00083 -0.00198 -0.00079 -0.00020 -0.00089 -0.00093 0.00114 0.00054 -0.00021 -0.00205 0.00075 -0.00124 0.00235 0.00098 -0.00010 0.00022 0.00096 0.00127 -0.00085 -0.00182 -0.00007 0.00048 0.00114 0.00054 0.00041 0.00007 -0.00021 0.00008 0.00102 -0.00121 -0.00041 -0.00083 0.00035 0.00068 0.00034 -0.00060 0.00056 0.00060 0.00041 -0.00092 0.00098 -0.00007 -0.00273 -0.00273 -0.00255 0.00136 0.00207 0.00157 0.00228 0.00164 0.00235 0.01706 -0.00032 -0.00079 -0.00096 -0.00143 -0.00112 -0.00146 -0.00054 -0.00088 -0.00011 -0.00014 -0.00044 -0.00047 -0.00508 -0.00359 0.00186 0.00176 0.00369 0.00100 0.00090 0.00283 0.00543 0.00314 0.00312 -0.00127 -0.00132 -0.00108 -0.00114 0.00153 0.00312 0.00215 -0.00023 0.00136 0.00039 -0.00244 -0.00319 -0.00063 -0.00138 -0.00078 -0.00152 0.00254 0.00306 0.00635 -0.00116 -0.00064 0.00265 0.00060 0.00113 0.00442 -0.00152 0.00053 -0.00265 -0.00069 0.00136 -0.00182 0.00101 -0.00040 0.00244 -0.00018 -0.00158 0.00125 -0.01758 -0.01751 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0.00022 0.00015 -0.00027 -0.00010 -0.00002 0.00024 -0.00010 0.00030 -0.00037 -0.00015 -0.00003 0.00003 -0.00029 -0.00030 0.00014 0.00051 0.00001 -0.00010 0.00003 -0.00010 0.00022 -0.00001 -0.00030 -0.00019 0.00040 0.00006 0.00035 -0.00003 -0.00024 0.00010 -0.00005 0.00057 -0.00013 -0.00031 -0.00001 -0.00002 0.00051 -0.00004 0.00057 0.00058 0.00062 0.00006 -0.00012 0.00008 -0.00010 0.00017 -0.00001 -0.00453 0.00034 0.00036 0.00049 0.00052 0.00018 0.00004 0.00022 0.00007 -0.00018 0.00006 -0.00017 0.00007 0.00113 0.00107 -0.00013 -0.00010 -0.00066 -0.00004 -0.00001 -0.00057 -0.00139 -0.00103 -0.00102 0.00037 0.00031 0.00033 0.00026 0.00014 -0.00029 0.00002 0.00016 -0.00027 0.00004 0.00017 0.00025 -0.00006 0.00001 -0.00024 -0.00016 -0.00052 -0.00057 -0.00110 0.00037 0.00032 -0.00021 0.00006 0.00002 -0.00052 0.00031 0.00009 0.00060 0.00025 0.00003 0.00054 -0.00043 -0.00015 -0.00076 -0.00017 0.00011 -0.00050 0.00433 0.00421 0.00376 2.66063 2.69151 2.63092 2.80941 3.51160 1.92833 1.99140 2.95013 2.73529 1.82412 3.32981 1.86863 1.83198 1.84615 1.84744 3.55573 1.86746 1.82543 3.34377 3.46836 1.85898 3.38484 1.86285 3.39202 3.31736 1.84871 3.29207 3.49281 1.85504 1.83083 1.86852 1.82355 1.82422 1.83588 1.90508 1.93957 1.88273 1.90979 1.92837 1.89831 2.32609 1.98524 2.02121 1.86649 1.68177 1.83699 1.81862 2.85969 1.71465 1.93586 1.84612 1.96683 1.85311 1.81656 2.08657 1.85734 2.10133 1.71878 1.71694 1.94728 1.79894 1.84549 1.78672 1.79442 1.65482 1.81337 1.71337 1.62628 2.20121 1.87486 2.11644 1.85669 1.53120 2.21397 1.83864 2.21998 1.72932 1.85425 2.84646 3.21008 3.19199 3.19877 2.90337 2.99845 3.03045 2.92752 2.89835 3.02170 3.00338 3.26816 3.06783 3.30471 3.25699 3.03571 3.31745 3.22522 3.25995 3.12608 3.02373 0.33521 2.44308 -1.76069 -3.08213 1.02819 1.11990 -1.05297 -0.97665 3.13366 0.50711 -1.00714 0.91249 1.19977 3.11940 -0.47592 1.50959 -2.69983 -0.71432 1.81665 -0.14642 -0.03159 -1.99466 -0.78756 1.08921 1.46553 -2.43925 -0.24802 -0.25515 2.12325 -1.96871 1.06270 -0.82424 -2.79587 -1.25446 0.56544 3.07577 -1.38751 2.39543 -1.90942 0.05623 -1.85871 0.11963 2.08528 -1.55547 3.03577 0.72979 -0.96215 2.50249 0.81056 1.90426 -2.72950 -0.57586 -0.24438 1.40504 -2.72450 -1.97594 -0.32652 1.82712 1.56134 -0.14535 -2.48433 -0.29371 -2.00040 1.94381 -1.67654 2.20271 0.15688 0.18853 -2.21541 2.02195 0.75686 -0.81624 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001125 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.339520e-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 6 7 8 9 9 10 11 11 12 13 13 14 15 17 18 19 19 20 21 21 22 23 23 26 26 29 29 2 3 4 5 31 6 7 13 17 19 11 17 21 12 15 26 14 16 23 29 18 19 20 24 26 22 27 29 24 25 27 28 30 31 1.408 1.4242 1.3923 1.4866 1.8582 1.0204 1.0539 1.5613 1.4473 0.9653 1.7619 0.9889 0.9694 0.9769 0.9776 1.8815 0.9882 0.966 1.7695 1.8353 0.9837 1.7913 0.9858 1.795 1.7556 0.9783 1.7422 1.8485 0.9817 0.9688 0.9888 0.965 0.9653 0.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 9 9 12 11 6 6 14 7 7 9 8 8 8 18 18 20 10 10 22 14 14 24 12 12 12 20 20 27 15 15 15 22 22 30 2 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 3 4 5 4 5 5 31 6 7 7 12 15 15 26 14 16 16 9 18 18 18 20 24 20 24 24 22 27 27 24 25 25 20 27 28 27 28 28 22 30 31 30 31 31 29 109.1548 111.1249 107.8674 109.4237 110.4919 108.7678 133.2577 113.7572 115.8052 106.9285 96.3587 105.2541 104.2001 163.8554 98.2351 110.9163 105.779 112.6868 106.1911 104.081 119.5872 106.4175 120.3825 98.5007 98.3548 111.5523 103.0742 105.7258 102.3629 102.8282 94.82 103.8999 98.1552 93.1845 126.103 107.4424 121.2717 106.3819 87.7296 126.8673 105.3634 127.1871 99.0537 106.2399 163.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 11 13 11 17 19 21 19 21 5 5 11 13 11 17 19 21 19 6 7 9 14 15 18 20 22 24 27 6 7 9 14 15 18 20 22 24 13 17 17 23 29 19 26 29 23 26 13 17 17 23 29 19 26 29 23 4 10 1 1 1 1 1 1 1 1 4 10 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.9224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.8936 183.2638 166.352 171.8158 173.6428 167.7114 166.0597 173.1107 172.0822 187.2654 175.7676 189.3491 186.5791 173.9408 190.0934 184.7918 186.7825 179.0823 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 5 2 2 3 3 4 4 1 1 1 7 7 1 1 6 6 12 12 15 15 9 15 9 9 9 12 12 12 11 11 11 6 6 16 16 7 7 7 9 9 9 8 8 18 18 20 20 8 8 8 18 18 18 24 24 24 10 10 10 22 22 22 10 10 10 27 27 27 15 22 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 29 29 2 2 2 5 5 5 5 5 5 31 13 13 13 13 17 17 17 17 17 17 17 17 12 12 29 29 29 29 29 29 26 26 26 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 6 7 6 7 6 7 29 14 16 14 16 9 18 9 18 7 18 7 18 26 26 22 30 31 22 30 31 20 27 28 24 25 24 25 8 20 24 8 20 24 14 25 14 25 14 25 12 27 28 12 27 28 12 27 28 12 20 28 12 20 28 15 30 31 15 30 31 2 2 19.1737 139.9447 -100.9155 -176.5959 58.9179 64.1612 -60.325 -55.9675 179.5463 29.3146 -57.7239 52.2613 68.7137 178.6989 -27.2785 86.4914 -154.7016 -40.9317 104.0967 -8.3924 -1.8007 -114.2898 -45.1887 62.3453 83.976 -139.7532 -14.1729 -14.6168 121.654 -112.7658 60.968 -47.1667 -160.133 -71.8968 32.3796 176.2101 -79.5135 137.2399 -109.3848 3.2204 -106.5053 6.87 119.4752 -89.1318 173.9229 41.8176 -55.1277 143.3961 46.4508 109.1357 -156.3566 -32.9314 -14.0232 80.4845 -156.0902 -113.2169 -18.7092 104.7161 89.4405 -8.3327 -142.3756 -16.8426 -114.6159 111.3412 -96.0341 126.2143 9.0321 10.8119 -126.9398 115.8781 43.1164 -47.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332473763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3342,-1.7879,.1214;.5981,-2.2403,1.0675;.2507,-.8246,-.6981;-.7885,-2.8553,-.6354;-1.4899,-1.1981,.8647;-2.3182,-1.0619,.2639;-1.2789,-.244,1.3063;-1.3959,3.3849,-.4828;-.1083,1.1567,2.0399;2.4944,-.0062,-1.673;1.5303,1.5635,2.2561;1.6307,2.0768,1.4337;-3.467,-.7918,-.6595;-3.0854,-.1665,-1.3303;2.0681,.7688,2.0918;-3.642,-1.6063,-1.1445;-1.0626,1.0409,1.7925;-1.1677,1.614,.9994;-1.0577,2.4853,-.5429;-.0764,2.572,-.5861;3.1094,.5378,-1.1707;3.1801,.082,-.3097;-2.3276,.9,-2.3814;-1.8504,1.5043,-1.7739;-1.6331,.3727,-2.7894;1.6253,2.6371,-.3645;2.1726,1.898,-.7265;2.0761,3.4502,-.6129;3.028,-.6561,1.3543;3.7686,-1.0892,1.7916;2.334,-1.3259,1.2941; 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-1.4111,-.0575;-.4981,-2.3807,.3788;-.8672,-.7019,-1.1614;-2.6232,-1.9994,-.4414;-1.682,-.4865,1.077;-2.3853,.2245,.8745;-.8396,.0162,1.4622;.7139,3.798,.5086;1.1217,.3737,1.9117;.9215,-.4504,-1.8656;2.7694,-.1572,1.5834;2.9606,.5052,.8913;-3.3043,1.4348,.5161;-2.7727,1.7991,-.2331;2.6759,-.9972,1.0922;-4.1352,1.1334,.1265;.2385,.8053,2.0189;.2994,1.616,1.465;.576,2.884,.2304;1.442,2.5643,-.1153;1.8811,-.4956,-1.996;2.152,-1.2195,-1.3963;-1.5127,2.1329,-1.4299;-.7717,2.4662,-.8791;-1.2921,1.2012,-1.5778;2.8486,1.6365,-.6079;2.5324,.911,-1.2006;3.5907,2.0546,-1.0615;2.2783,-2.4202,.0034;2.7127,-3.2823,-.0047;1.3325,-2.5938,.1418; 0.5301524 0.4206989 0.3192681 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 1.75167647e+00 2.00491734e+00 -1.37694717e+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 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.005308414 0.003191513 0.005009565 0.007478108 -0.000132825 0.006280081 0.004786150 0.006629416 -0.005338632 -0.005095578 -0.007847470 -0.006211001 -0.001307115 0.000264772 0.000903025 0.004033571 -0.000993141 0.001633583 -0.000082465 -0.003750525 -0.002335197 -0.001167330 0.002520899 -0.000044661 -0.000457479 -0.000004148 0.000191652 -0.002361921 -0.002101995 -0.002240206 -0.000145325 0.001091717 0.002990164 -0.000160607 0.001780439 -0.002915986 -0.002826468 0.000758614 0.000198094 -0.000134790 0.000115905 -0.000264271 0.002179466 -0.002552691 -0.000623900 -0.001147898 -0.002045828 -0.000964325 -0.000341900 0.002482622 0.002768132 -0.000134143 0.000445692 -0.001036716 -0.001739490 -0.001711003 -0.000137799 0.001388029 0.000194978 0.000553871 0.002004474 0.001807999 -0.000951581 0.000193480 -0.001491383 0.003033658 -0.002183752 0.000529202 -0.001185799 0.001595615 0.001911033 0.002058302 0.002019515 -0.001759828 -0.002014049 -0.001134292 -0.000492440 0.001734235 0.000804854 -0.000258367 -0.000396589 0.001192811 0.002480357 -0.000750222 0.000012384 0.003171685 -0.000533271 0.002402873 -0.000826628 0.001308272 -0.004362363 -0.003408573 -0.000718431 0.007847470 0.002599575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04347291530 -1013.04348129827 -0.000008382970 -1013.04348124759 0.000000050677 -1013.04348143371 -0.000000186113 -1013.04348143500 -0.000000001297 -1013.04348143513 -0.000000000130 -1013.04348143515 -0.000000000020 -1013.04348144 7 1.009743616023e+03 -4.589236606679e+03 1.472076094067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34389.700S Fri Sep 30 00:21:41 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.917428 -0.426350 -0.369065 -0.435382 -0.925023 0.563518 0.575662 0.335037 0.431538 0.298553 -0.713322 0.353908 -0.771919 0.457512 0.374930 0.323666 -0.801248 0.394567 -0.747988 0.435223 -0.649258 0.376504 -0.671013 0.390901 0.296208 -0.786885 0.432586 0.343296 -0.691687 0.357393 0.330709 -0.00000 -24.65913 -24.65858 -24.65104 -19.16363 -19.13928 -19.13560 -19.13294 -19.13059 -19.12767 -19.12418 -19.12204 -19.11711 -6.87525 -1.21356 -1.17123 -1.16753 -1.06456 -1.03248 -1.02757 -1.02538 -1.01894 -1.01271 -1.00768 -1.00459 -0.99732 -0.60025 -0.57952 -0.55310 -0.55098 -0.54845 -0.54019 -0.53812 -0.53169 -0.52992 -0.52512 -0.52351 -0.51338 -0.50427 -0.44710 -0.44270 -0.43181 -0.42940 -0.42811 -0.41499 -0.41141 -0.40745 -0.40033 -0.39865 -0.39523 -0.38554 -0.38108 -0.37437 -0.37271 -0.33752 -0.33561 -0.33390 -0.33046 -0.32786 -0.32427 -0.32137 -0.31836 -0.00477 0.01778 0.02358 0.03448 0.05289 0.06265 0.07480 0.08113 0.09515 0.09815 0.10988 0.11891 0.12063 0.12553 0.12929 0.13532 0.14711 0.15172 0.16183 0.16622 0.17007 0.17586 0.17736 0.17891 0.19102 0.19160 0.19995 0.20546 0.20890 0.21403 0.22027 0.22435 0.23038 0.23433 0.23961 0.24131 0.24484 0.25245 0.25797 0.26100 0.26426 0.26749 0.27137 0.27389 0.27925 0.28243 0.28544 0.28826 0.29415 0.29943 0.30297 0.30583 0.30747 0.32053 0.32805 0.33652 0.34230 0.34770 0.36183 0.36390 0.37935 0.38887 0.41384 0.42677 0.42865 0.44748 0.45318 0.47112 0.48015 0.48424 0.49490 0.50684 0.51981 0.52532 0.53153 0.53368 0.54534 0.55521 0.56581 0.57158 0.58254 0.58289 0.59219 0.59928 0.60860 0.61704 0.62430 0.63398 0.64538 0.66390 0.67693 0.68031 0.68332 0.70290 0.71752 0.78599 0.92676 0.93449 0.94571 0.96665 0.96916 0.98857 0.99275 0.99803 1.01013 1.01221 1.02291 1.03474 1.04708 1.05521 1.05841 1.06461 1.07212 1.07778 1.07988 1.09057 1.09958 1.10341 1.10892 1.11041 1.11716 1.12617 1.13681 1.17144 1.18687 1.24190 1.24608 1.26169 1.27569 1.27812 1.28827 1.29964 1.30530 1.31027 1.31840 1.32798 1.34009 1.34887 1.35579 1.36538 1.37747 1.38079 1.38417 1.39172 1.40387 1.41499 1.42225 1.43367 1.44805 1.45038 1.46552 1.47168 1.48004 1.48742 1.49964 1.51118 1.52652 1.54536 1.55748 1.56490 1.58210 1.58563 1.60133 1.61297 1.61672 1.62857 1.64344 1.66293 1.67224 1.67811 1.70616 1.72393 1.73703 1.74567 1.74889 1.78678 1.80106 1.82126 1.84297 1.86222 1.88383 1.99675 2.00996 2.02414 2.04079 2.04292 2.05450 2.07728 2.12079 2.15233 2.18633 2.22268 2.23967 2.24381 2.26244 2.29815 2.31098 2.33223 2.34621 2.36177 2.37026 2.38727 2.40774 2.42119 2.44678 2.46460 2.53379 2.54956 2.59036 2.65747 2.67558 2.69212 2.69824 2.70806 2.71799 2.72777 2.73994 2.77166 2.80538 2.82681 2.83974 2.85336 2.87594 2.92400 3.06640 3.08654 3.09042 3.09554 3.10689 3.10839 3.11997 3.13354 3.13687 3.14872 3.15282 3.16787 3.16964 3.17646 3.18240 3.21207 3.23563 3.29409 3.31012 3.31456 3.32113 3.33524 3.34291 3.35753 3.36445 3.37636 3.45538 3.62093 3.67503 3.68127 3.71056 3.71929 3.71985 3.72389 3.74859 3.78033 3.79722 3.80290 3.80801 3.81955 3.82663 3.83495 3.87830 3.89130 3.90960 3.91886 3.92504 3.93057 3.93777 3.94290 3.94532 3.95275 3.96080 3.97548 4.08092 4.23264 4.24724 4.38935 4.65023 4.66533 4.99533 5.00316 5.00721 5.01851 5.03350 5.03944 5.05650 5.07544 5.09792 5.35067 5.37623 5.41618 5.43026 5.44214 5.45138 5.48752 5.50463 5.56254 5.64560 5.64744 5.65223 5.66755 5.67666 5.68091 5.73516 5.74809 5.79868 6.31600 6.33331 6.36334 6.40659 6.41891 6.47048 6.51216 6.64850 6.67153 14.56303 49.87317 49.90676 49.91257 49.91482 49.92485 49.93354 49.94498 49.94959 49.97934 66.82696 66.83366 66.84854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.035810 -0.441909 -0.465011 -0.416392 -0.907047 0.556662 0.601628 0.348662 0.423706 0.325056 -0.735150 0.355734 -0.733719 0.392918 0.387865 0.327542 -0.813408 0.397584 -0.766411 0.426758 -0.680167 0.360095 -0.651252 0.388059 0.287337 -0.768771 0.414693 0.353353 -0.713873 0.369342 0.340305 -0.00000 1.96043029e+00 1.41823124e+00 -6.37717833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9829 3.6048 -1.6209 6.3601 -72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852 8.0438 14.2157 -22.2595 -2.7288 -6.9295 -0.3852 -0.6090 19.1505 -10.7277 101.4515 22.3399 -37.2075 -12.8419 -8.1654 13.3241 -7.8796 -1707.2939 -1097.5109 -856.0341 -9.9431 -102.4891 -29.3237 62.5886 -9.7914 -9.1471 -498.5880 -555.6937 -399.4600 -58.3483 -25.5271 50.2065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0434814 1.964E-9 1.756E-5 8.4683256,6.1660036,-14.6343292,-0.8758331,6.0989039,-6.4422966 C01 [X(B1F3H18O9)] 1.0474413 2.2122803 -0.5196476 0.000026491 -0.000075897 0.000018864 0.000008285 0.000005911 -0.000031934 0.000015810 0.000020684 -0.000020515 0.000025656 0.000036947 0.000001821 -0.000012858 0.000026335 0.000029141 0.000005076 -0.000023783 -0.000028702 0.000010439 -0.000011018 -0.000013303 -0.000010712 -0.000011879 -0.000001855 -0.000015675 -0.000011080 -0.000004358 0.000011778 0.000013940 0.000011033 -0.000011218 0.000007179 0.000010507 -0.000014305 -0.000006851 0.000002397 0.000017437 -0.000032229 0.000018482 0.000002712 -0.000005073 -0.000012189 0.000002807 0.000008892 0.000013574 0.000007076 -0.000007586 -0.000008675 0.000003034 0.000007908 0.000015020 0.000001474 -0.000013500 -0.000001312 -0.000030875 0.000014694 -0.000002436 -0.000000137 -0.000018287 0.000013854 0.000003578 0.000005551 0.000000241 -0.000000741 0.000006138 -0.000002249 -0.000006576 -0.000001038 -0.000016227 -0.000011257 -0.000008946 0.000008612 0.000013829 -0.000013564 0.000004000 -0.000010550 0.000016650 0.000003173 -0.000010460 0.000016522 -0.000002123 -0.000008908 0.000004739 0.000001710 0.000022621 0.000012855 -0.000043733 0.000003039 0.000020780 0.000000186 -0.000036871 0.000015005 0.000036998 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-1.977,.0445;.6869,-2.1837,.967;.1303,-1.1996,-1.0451;-.85,-3.1875,-.4345;-1.4516,-1.2587,.7479;-2.2814,-1.11,.173;-1.1949,-.3249,1.1636;-1.5385,3.5336,-.4546;-.0192,1.1437,1.9621;1.6581,-.0385,-1.3206;1.6529,1.6295,2.2311;1.7268,2.2032,1.4438;-3.4724,-.6977,-.7486;-2.962,-.1751,-1.4142;2.1886,.8433,2.006;-3.82,-1.4623,-1.2256;-.964,.995,1.7107;-1.1181,1.6282,.9739;-1.08,2.6844,-.4724;-.1156,2.8885,-.4784;2.4759,.4647,-1.1868;2.827,.098,-.3506;-1.7019,.6956,-2.3004;-1.5007,1.4513,-1.707;-1.0045,.0527,-2.1031;1.6311,2.8965,-.3027;1.9739,2.0638,-.7112;2.1672,3.6153,-.6593;3.0063,-.6537,1.3286;3.7822,-1.1022,1.6873;2.3067,-1.3253,1.271; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 9Agua-BF3 CONF7 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-1.977,.0445;.6869,-2.1837,.967;.1303,-1.1996,-1.0451;-.85,-3.1875,-.4345;-1.4516,-1.2587,.7479;-2.2814,-1.11,.173;-1.1949,-.3249,1.1636;-1.5385,3.5336,-.4546;-.0192,1.1437,1.9621;1.6581,-.0385,-1.3206;1.6529,1.6295,2.2311;1.7268,2.2032,1.4438;-3.4724,-.6977,-.7486;-2.962,-.1751,-1.4142;2.1886,.8433,2.006;-3.8201,-1.4623,-1.2256;-.964,.995,1.7107;-1.1181,1.6282,.9738;-1.08,2.6844,-.4724;-.1156,2.8885,-.4784;2.4759,.4647,-1.1868;2.827,.098,-.3506;-1.7019,.6956,-2.3004;-1.5007,1.4513,-1.707;-1.0045,.0527,-2.1031;1.6311,2.8965,-.3027;1.9739,2.0638,-.7112;2.1672,3.6153,-.6593;3.0063,-.6537,1.3286;3.7822,-1.1022,1.6873;2.3067,-1.3253,1.271; Optimization 9Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF7/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 6 7 8 9 9 10 11 11 12 13 13 14 15 17 18 19 19 20 21 21 22 23 23 26 26 29 29 2 3 4 5 31 6 7 13 17 19 11 17 21 12 15 26 14 16 23 29 18 19 20 24 26 22 27 29 24 25 27 28 30 31 1.408 1.4242 1.3923 1.4866 1.8582 1.0204 1.0539 1.5613 1.4473 0.9653 1.7619 0.9889 0.9694 0.9769 0.9776 1.8815 0.9882 0.966 1.7695 1.8353 0.9837 1.7913 0.9858 1.795 1.7556 0.9783 1.7422 1.8485 0.9817 0.9688 0.9888 0.965 0.9653 0.9715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 9 9 12 11 6 6 14 7 7 9 8 8 8 18 18 20 10 10 22 14 14 24 12 12 12 20 20 27 15 15 15 22 22 30 2 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 31 3 4 5 4 5 5 31 6 7 7 12 15 15 26 14 16 16 9 18 18 18 20 24 20 24 24 22 27 27 24 25 25 20 27 28 27 28 28 22 30 31 30 31 31 29 109.1548 111.1249 107.8674 109.4237 110.4919 108.7678 133.2577 113.7572 115.8052 106.9285 96.3587 105.2541 104.2001 163.8554 98.2351 110.9163 105.779 112.6868 106.1911 104.081 119.5872 106.4175 120.3825 98.5007 98.3548 111.5523 103.0742 105.7258 102.3629 102.8282 94.82 103.8999 98.1552 93.1845 126.103 107.4424 121.2717 106.3819 87.7296 126.8673 105.3634 127.1871 99.0537 106.2399 163.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 11 13 11 17 19 21 19 21 5 5 11 13 11 17 19 21 19 21 6 7 9 14 15 18 20 22 24 27 6 7 9 14 15 18 20 22 24 27 13 17 17 23 29 19 26 29 23 26 13 17 17 23 29 19 26 29 23 26 4 10 1 1 1 1 1 1 1 1 4 10 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.9224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8936 183.2638 166.352 171.8158 173.6428 167.7114 166.0597 173.1107 172.0822 187.2654 175.7676 189.3491 186.5791 173.9408 190.0934 184.7918 186.7825 179.0823 173.249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 5 2 2 3 3 4 4 1 1 1 7 7 1 1 6 6 12 12 15 15 9 15 9 9 9 12 12 12 11 11 11 6 6 16 16 7 7 7 9 9 9 8 8 18 18 20 20 8 8 8 18 18 18 24 24 24 10 10 10 22 22 22 10 10 10 27 27 27 15 22 30 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 29 29 29 2 2 2 5 5 5 5 5 5 31 13 13 13 13 17 17 17 17 17 17 17 17 12 12 29 29 29 29 29 29 26 26 26 23 23 23 23 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 6 7 6 7 6 7 29 14 16 14 16 9 18 9 18 7 18 7 18 26 26 22 30 31 22 30 31 20 27 28 24 25 24 25 8 20 24 8 20 24 14 25 14 25 14 25 12 27 28 12 27 28 12 27 28 12 20 28 12 20 28 15 30 31 15 30 31 2 2 2 19.1737 139.9447 -100.9155 -176.5959 58.9179 64.1612 -60.325 -55.9675 179.5463 29.3146 -57.7239 52.2613 68.7137 178.6989 -27.2785 86.4914 -154.7016 -40.9317 104.0967 -8.3924 -1.8007 -114.2898 -45.1887 62.3453 83.976 -139.7532 -14.1729 -14.6168 121.654 -112.7658 60.968 -47.1667 -160.133 -71.8968 32.3796 176.2101 -79.5135 137.2399 -109.3848 3.2204 -106.5053 6.87 119.4752 -89.1318 173.9229 41.8176 -55.1277 143.3961 46.4508 109.1357 -156.3566 -32.9314 -14.0232 80.4845 -156.0902 -113.2169 -18.7092 104.7161 89.4405 -8.3327 -142.3756 -16.8426 -114.6159 111.3412 -96.0341 126.2143 9.0321 10.8119 -126.9398 115.8781 43.1164 -47.0084 179.8429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00033 0.00086 0.00130 0.00145 0.00158 0.00166 0.00212 0.00246 0.00259 0.00301 0.00354 0.00399 0.00465 0.00517 0.00565 0.00575 0.00684 0.00714 0.00728 0.00846 0.00856 0.00919 0.00954 0.01001 0.01061 0.01094 0.01101 0.01139 0.01209 0.01229 0.01289 0.01345 0.01399 0.01426 0.01557 0.01586 0.01677 0.01693 0.01743 0.01872 0.01881 0.01965 0.02097 0.02503 0.02538 0.02833 0.03300 0.04095 0.04247 0.04425 0.04537 0.04698 0.05379 0.05459 0.05666 0.06377 0.06780 0.07268 0.07546 0.08556 0.09621 0.12630 0.14662 0.16835 0.23715 0.25541 0.27742 0.29262 0.34456 0.37622 0.38523 0.40203 0.41854 0.43603 0.44506 0.44882 0.45907 0.46361 0.47399 0.49912 0.50579 0.50976 0.52374 0.52691 0.52719 0.52720 Angle between quadratic step and forces= 78.63 degrees. 1 2 3 0.00095134 0.00000910 0.00000000 0.00000657 0.00000291 0.00000291 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 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.66070 2.69137 2.63100 2.80934 3.51151 1.92826 1.99155 2.95048 2.73505 1.82412 3.32951 1.86868 1.83199 1.84615 1.84745 3.55547 1.86745 1.82543 3.34396 3.46819 1.85899 3.38497 1.86284 3.39198 3.31752 1.84872 3.29232 3.49312 1.85505 1.83083 1.86849 1.82355 1.82422 1.83587 1.90511 1.93949 1.88264 1.90980 1.92845 1.89836 2.32579 1.98544 2.02118 1.86625 1.68178 1.83703 1.81864 2.85982 1.71453 1.93585 1.84619 1.96676 1.85338 1.81656 2.08719 1.85734 2.10107 1.71916 1.71662 1.94695 1.79898 1.84526 1.78657 1.79469 1.65492 1.81340 1.71313 1.62638 2.20091 1.87522 2.11659 1.85671 1.53117 2.21425 1.83894 2.21983 1.72881 1.85424 2.84655 3.21005 3.19210 3.19856 2.90339 2.99875 3.03064 2.92712 2.89829 3.02135 3.00340 3.26840 3.06772 3.30477 3.25642 3.03584 3.31776 3.22523 3.25997 3.12558 3.02377 0.33464 2.44250 -1.76131 -3.08218 1.02831 1.11982 -1.05287 -0.97682 3.13367 0.51164 -1.00747 0.91213 1.19928 3.11888 -0.47610 1.50956 -2.70005 -0.71439 1.81683 -0.14648 -0.03143 -1.99473 -0.78869 1.08813 1.46566 -2.43915 -0.24736 -0.25511 2.12326 -1.96813 1.06409 -0.82321 -2.79485 -1.25484 0.56513 3.07545 -1.38777 2.39529 -1.90913 0.05621 -1.85887 0.11990 2.08524 -1.55564 3.03553 0.72985 -0.96216 2.50273 0.81072 1.90478 -2.72894 -0.57476 -0.24475 1.40472 -2.72429 -1.97601 -0.32654 1.82764 1.56103 -0.14543 -2.48492 -0.29396 -2.00042 1.94327 -1.67611 2.20285 0.15764 0.18870 -2.21552 2.02245 0.75252 -0.82045 3.13885 -0.00003 0.00003 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 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3.50995 1.92843 1.99126 2.94952 2.73583 1.82411 3.32995 1.86861 1.83196 1.84616 1.84747 3.55555 1.86748 1.82542 3.34396 3.46851 1.85895 3.38529 1.86287 3.39217 3.31751 1.84876 3.29268 3.49164 1.85506 1.83087 1.86847 1.82355 1.82421 1.83594 1.90509 1.93961 1.88272 1.90979 1.92835 1.89830 2.32517 1.98516 2.02122 1.86643 1.68124 1.83723 1.81840 2.86063 1.71491 1.93661 1.84620 1.96647 1.85291 1.81655 2.08794 1.85729 2.10079 1.71848 1.71721 1.94650 1.79881 1.84431 1.78614 1.79403 1.65479 1.81329 1.71248 1.62745 2.20072 1.87556 2.11652 1.85664 1.53355 2.21245 1.83640 2.22015 1.73077 1.85424 2.84837 3.21033 3.19230 3.19864 2.90299 2.99765 3.03032 2.92827 2.89867 3.02129 3.00341 3.26820 3.06782 3.30510 3.25658 3.03424 3.31741 3.22506 3.26070 3.12618 3.02393 0.33680 2.44469 -1.75906 -3.08185 1.02860 1.12020 -1.05254 -0.97633 3.13412 0.49402 -1.00709 0.91298 1.19972 3.11979 -0.47607 1.50920 -2.69993 -0.71465 1.81554 -0.14701 -0.03229 -1.99484 -0.79056 1.08627 1.46596 -2.43724 -0.24962 -0.25389 2.12609 -1.96947 1.06598 -0.82179 -2.79412 -1.25501 0.56475 3.07437 -1.38905 2.39652 -1.90811 0.05673 -1.85811 0.12045 2.08528 -1.55737 3.03408 0.72969 -0.96205 2.50198 0.81025 1.90536 -2.72728 -0.57287 -0.24477 1.40578 -2.72300 -1.97663 -0.32608 1.82833 1.56109 -0.14500 -2.48458 -0.29335 -1.99943 1.94417 -1.67592 2.20289 0.15532 0.18780 -2.21658 2.01904 0.76997 -0.80563 -3.13096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003950 0.000956 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.099410e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.3956720224 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342364648 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407983 0.000000 1.424212 2.307973 0.000000 1.392267 2.309503 2.299044 0.000000 1.486641 2.340289 2.391842 2.341017 0.000000 2.115074 3.254871 2.703367 2.595001 1.020389 0.000000 2.164443 2.652400 2.720252 3.296581 1.053880 1.666765 0.000000 5.658003 6.297751 5.053459 6.756348 4.941651 4.744357 4.198189 0.000000 3.678258 3.544104 3.815331 5.019284 3.049169 3.660246 2.043676 3.722958 0.000000 3.111266 3.283096 1.938674 4.122211 3.929181 4.347312 3.793872 4.871199 3.871362 0.000000 4.671764 4.131814 4.588616 6.047592 4.492140 5.217187 3.615128 4.585120 1.761902 3.923863 0.000000 4.875684 4.533684 4.508082 6.263240 4.750963 5.353338 3.873829 4.004529 2.107128 3.559767 0.976942 0.000000 3.460383 4.738253 3.649525 3.629676 2.576383 1.561328 2.997046 4.661568 4.760548 5.204199 6.368859 6.344561 0.000000 3.487533 4.797779 3.278410 3.807183 2.851310 1.963748 3.128871 4.086782 4.668857 4.623058 6.151516 5.984077 0.988210 0.000000 4.275336 3.535152 4.209388 5.606791 4.387688 5.211101 3.677242 5.213781 2.228550 3.482145 0.977629 1.542322 6.481380 6.265974 0.000000 3.724823 5.063646 3.963199 3.524654 3.089630 2.108964 3.727394 5.546133 5.603503 5.661001 7.173640 7.164493 0.965977 1.558470 7.201557 0.000000 3.460917 3.658248 3.688945 4.701934 2.498766 2.920806 1.447324 3.385765 0.988862 4.139160 2.742497 2.961678 3.899425 3.889233 3.169947 4.776792 0.000000 3.800136 4.217691 3.692045 5.024575 2.914864 3.080960 1.963797 2.418220 1.555288 3.968605 3.042839 2.940249 3.730843 3.514887 3.551803 4.657214 0.983734 0.000000 4.745410 5.375169 4.108336 5.876530 4.144295 4.032024 3.427172 0.965283 3.070145 3.953588 3.986232 3.432425 4.151879 3.550419 4.496172 5.026985 2.762899 1.791250 0.000000 4.899433 5.334889 4.134563 6.120421 4.526388 4.593809 3.766584 1.562496 3.001632 3.524607 3.471861 2.749365 4.919515 4.285233 3.957836 5.762914 3.016207 2.168492 0.985771 0.000000 3.937025 3.854040 2.879559 4.996648 4.705167 5.192361 4.429757 5.105861 4.074575 0.969449 3.703481 3.240899 6.076573 5.480074 3.227976 6.584365 4.528736 4.351859 4.252248 3.618359 0.000000 3.820508 3.394476 3.072217 4.931779 4.621045 5.275359 4.318282 5.556272 3.813515 1.525119 3.223154 2.976899 6.361895 5.892210 2.552719 6.883602 4.407380 4.433882 4.687102 4.057380 0.978301 0.000000 3.801484 4.967178 2.919709 4.391580 3.629638 3.116695 3.646627 3.389432 4.604483 3.576122 5.714977 5.296050 2.735656 1.769546 5.805394 3.209118 4.089432 3.454174 2.771950 3.262663 4.329819 4.966907 0.000000 4.016208 5.014910 3.182076 4.853991 3.656948 3.271738 3.389537 2.430287 3.968877 3.513791 5.048297 4.572735 3.069884 2.205967 5.269415 3.755061 3.489623 2.713821 1.794960 2.343847 4.130007 4.732894 0.981651 0.000000 3.025140 4.157873 1.993858 3.647860 3.169852 2.857078 3.293980 3.888457 4.322876 2.776753 5.322912 4.966470 2.913388 2.087591 5.263620 3.315470 3.928751 3.458748 3.096938 3.387047 3.622531 4.213586 0.968833 1.535973 0.000000 5.274604 5.320920 4.425106 6.571779 5.279431 5.620122 4.529206 3.236601 3.305325 3.106575 2.832942 1.881473 6.257965 5.636156 3.139502 7.040320 3.795260 3.285747 2.724679 1.755554 2.721890 3.043650 4.465831 3.724083 4.274977 0.000000 4.725398 4.744912 3.763005 5.968862 4.990181 5.381642 4.388840 3.816157 3.459108 2.211496 2.991376 2.173542 6.106433 5.465281 2.986443 6.802042 3.954601 3.548121 3.125412 2.258373 1.742220 2.173073 4.231892 3.665969 3.853972 0.988764 0.000000 6.175525 6.201972 5.242205 7.445247 6.231477 6.542972 5.491038 3.712232 4.214356 3.747824 3.544281 2.571139 7.100253 6.422194 3.845558 7.870792 4.720910 4.172345 3.383120 2.402486 3.209273 3.591895 5.117347 4.385602 4.983611 0.964981 1.564305 0.000000 3.835114 2.802009 3.768780 4.939611 4.536057 5.431664 4.217244 6.431821 3.575648 3.035555 2.803368 3.132421 6.803617 6.585707 1.835289 7.333245 4.315860 4.726834 5.575287 5.055552 2.803492 1.848481 6.095674 5.827399 5.325619 4.141962 3.551256 4.783294 0.000000 4.537888 3.356962 4.561972 5.505236 5.319711 6.249799 5.064563 7.374849 4.423806 3.832869 3.505959 3.899951 7.663248 7.480768 2.534964 8.149137 5.188877 5.654785 6.530185 5.984060 3.524521 2.550650 7.014918 6.778671 6.213979 4.957490 4.364224 5.510857 0.965337 0.000000 3.003532 1.858210 3.180618 4.042402 3.795073 4.722512 3.643258 6.432096 3.461680 2.965270 3.174905 3.580008 6.153817 6.024207 2.292787 6.617259 4.034103 4.532128 5.530475 5.165636 3.045212 2.219430 5.736474 5.574364 4.924123 4.555872 3.940247 5.306072 0.971501 1.549268 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-1.4111,-.0575;-.4981,-2.3807,.3788;-.8672,-.7019,-1.1614;-2.6232,-1.9994,-.4414;-1.682,-.4865,1.077;-2.3853,.2245,.8745;-.8396,.0162,1.4622;.7139,3.798,.5086;1.1217,.3737,1.9117;.9215,-.4504,-1.8656;2.7694,-.1572,1.5834;2.9606,.5052,.8913;-3.3043,1.4348,.5161;-2.7727,1.7991,-.2331;2.6759,-.9972,1.0922;-4.1352,1.1334,.1265;.2385,.8053,2.0189;.2994,1.616,1.465;.576,2.884,.2304;1.442,2.5643,-.1153;1.8811,-.4956,-1.996;2.152,-1.2195,-1.3963;-1.5127,2.1329,-1.4299;-.7717,2.4662,-.8791;-1.2921,1.2012,-1.5778;2.8486,1.6365,-.6079;2.5324,.911,-1.2006;3.5907,2.0546,-1.0615;2.2783,-2.4202,.0034;2.7127,-3.2823,-.0047;1.3325,-2.5938,.1418; 0.5301524 0.4206989 0.3192681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04348143515 -1013.04348144 1 1.009743609274e+03 -4.589236609674e+03 1.472076103811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.46D+01 1.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D+00 1.69D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.73D-02 1.58D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-04 9.44D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-07 2.92D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D-10 1.05D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.00D-13 3.77D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.42D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.099 -0.116 118.682 0.977 -0.611 109.657 113.804 0.262 112.057 0.806 -0.835 102.038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10613.200S Fri Sep 30 00:43:49 2022 -24.65913 -24.65858 -24.65104 -19.16363 -19.13928 -19.13560 -19.13294 -19.13059 -19.12767 -19.12418 -19.12204 -19.11711 -6.87525 -1.21356 -1.17123 -1.16753 -1.06456 -1.03248 -1.02757 -1.02538 -1.01894 -1.01271 -1.00768 -1.00459 -0.99732 -0.60025 -0.57952 -0.55310 -0.55098 -0.54845 -0.54019 -0.53812 -0.53169 -0.52992 -0.52512 -0.52351 -0.51338 -0.50427 -0.44710 -0.44270 -0.43181 -0.42940 -0.42811 -0.41499 -0.41141 -0.40745 -0.40033 -0.39865 -0.39523 -0.38554 -0.38108 -0.37437 -0.37271 -0.33752 -0.33561 -0.33390 -0.33046 -0.32786 -0.32427 -0.32137 -0.31836 -0.00477 0.01778 0.02358 0.03448 0.05289 0.06265 0.07480 0.08113 0.09515 0.09815 0.10988 0.11891 0.12063 0.12553 0.12929 0.13532 0.14711 0.15172 0.16183 0.16622 0.17007 0.17586 0.17736 0.17891 0.19102 0.19160 0.19995 0.20546 0.20890 0.21403 0.22027 0.22435 0.23038 0.23433 0.23961 0.24131 0.24484 0.25245 0.25797 0.26100 0.26426 0.26749 0.27137 0.27389 0.27925 0.28243 0.28544 0.28826 0.29415 0.29943 0.30297 0.30583 0.30747 0.32053 0.32805 0.33652 0.34230 0.34770 0.36183 0.36390 0.37935 0.38887 0.41384 0.42677 0.42865 0.44748 0.45318 0.47112 0.48015 0.48424 0.49490 0.50684 0.51981 0.52532 0.53153 0.53368 0.54534 0.55521 0.56581 0.57158 0.58254 0.58289 0.59219 0.59928 0.60860 0.61704 0.62430 0.63398 0.64538 0.66390 0.67693 0.68031 0.68332 0.70290 0.71752 0.78599 0.92676 0.93449 0.94571 0.96665 0.96916 0.98857 0.99275 0.99803 1.01013 1.01221 1.02291 1.03474 1.04708 1.05521 1.05841 1.06461 1.07212 1.07778 1.07988 1.09057 1.09958 1.10341 1.10892 1.11041 1.11716 1.12617 1.13681 1.17144 1.18687 1.24190 1.24608 1.26169 1.27569 1.27812 1.28827 1.29964 1.30530 1.31027 1.31840 1.32798 1.34009 1.34887 1.35579 1.36538 1.37747 1.38079 1.38417 1.39172 1.40387 1.41499 1.42225 1.43367 1.44805 1.45038 1.46552 1.47168 1.48004 1.48742 1.49964 1.51118 1.52652 1.54536 1.55748 1.56490 1.58210 1.58563 1.60133 1.61297 1.61672 1.62857 1.64344 1.66293 1.67224 1.67811 1.70616 1.72393 1.73703 1.74567 1.74889 1.78678 1.80106 1.82126 1.84297 1.86222 1.88383 1.99675 2.00996 2.02414 2.04079 2.04292 2.05450 2.07728 2.12079 2.15233 2.18633 2.22268 2.23967 2.24381 2.26244 2.29815 2.31098 2.33223 2.34621 2.36177 2.37026 2.38727 2.40774 2.42119 2.44678 2.46460 2.53379 2.54956 2.59036 2.65747 2.67558 2.69212 2.69824 2.70806 2.71799 2.72777 2.73994 2.77166 2.80538 2.82681 2.83974 2.85336 2.87594 2.92400 3.06640 3.08654 3.09042 3.09554 3.10689 3.10839 3.11997 3.13354 3.13687 3.14872 3.15282 3.16787 3.16964 3.17646 3.18240 3.21207 3.23563 3.29409 3.31012 3.31456 3.32113 3.33524 3.34291 3.35753 3.36445 3.37636 3.45538 3.62093 3.67503 3.68127 3.71056 3.71929 3.71985 3.72389 3.74859 3.78033 3.79722 3.80290 3.80801 3.81955 3.82663 3.83495 3.87830 3.89130 3.90960 3.91886 3.92504 3.93057 3.93777 3.94290 3.94532 3.95275 3.96080 3.97548 4.08092 4.23264 4.24724 4.38935 4.65023 4.66533 4.99533 5.00316 5.00721 5.01851 5.03350 5.03944 5.05650 5.07544 5.09792 5.35067 5.37623 5.41618 5.43026 5.44214 5.45138 5.48752 5.50463 5.56254 5.64560 5.64744 5.65223 5.66755 5.67666 5.68091 5.73516 5.74809 5.79868 6.31600 6.33331 6.36334 6.40659 6.41891 6.47048 6.51216 6.64850 6.67153 14.56303 49.87317 49.90676 49.91257 49.91482 49.92485 49.93354 49.94498 49.94959 49.97934 66.82696 66.83366 66.84854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.035810 -0.441909 -0.465011 -0.416392 -0.907047 0.556662 0.601628 0.348662 0.423706 0.325056 -0.735150 0.355734 -0.733719 0.392918 0.387865 0.327542 -0.813407 0.397584 -0.766411 0.426758 -0.680167 0.360095 -0.651252 0.388059 0.287337 -0.768771 0.414693 0.353353 -0.713873 0.369342 0.340305 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.035810 -0.441909 -0.465011 -0.416392 0.251242 0.008450 -0.013259 0.007883 0.009009 0.004984 0.024144 -0.000725 -0.004226 0.00000 1.96042991e+00 1.41823092e+00 -6.37717655e-01 1.21099409e+02 -1.16451142e-01 1.18681818e+02 9.77367714e-01 -6.11314327e-01 1.09656872e+02 -0.0013 -0.0008 -0.0004 11.1234 16.8215 20.5784 37.2456 45.7037 52.2600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0008 45.5206 52.0935 56.8988 60.7074 71.3863 78.5551 89.8563 102.2471 108.5541 117.2881 135.0448 155.4560 163.0139 173.3210 180.9499 189.0676 207.6149 216.3451 225.4368 235.4467 243.9547 246.7451 256.0169 269.1092 280.5920 297.0085 347.0512 356.9511 358.4043 378.9657 386.2197 416.5567 426.8250 451.2023 471.2609 484.6870 496.4134 506.7513 510.3754 530.4984 533.6537 546.8695 588.8165 646.6384 682.8796 687.1199 720.2604 740.8210 763.2805 772.0363 823.8333 846.6093 864.1103 933.1394 978.6953 1030.8212 1100.9173 1205.6197 1315.7555 1589.2063 1598.0287 1615.9013 1621.5632 1647.9944 1650.5901 1657.0804 1683.0972 1754.7116 2133.4555 2748.0432 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.3956720224 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342364648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407983 0.000000 1.424212 2.307973 0.000000 1.392267 2.309503 2.299044 0.000000 1.486641 2.340289 2.391842 2.341017 0.000000 2.115074 3.254871 2.703367 2.595001 1.020389 0.000000 2.164443 2.652400 2.720252 3.296581 1.053880 1.666765 0.000000 5.658003 6.297751 5.053459 6.756348 4.941651 4.744357 4.198189 0.000000 3.678258 3.544104 3.815331 5.019284 3.049169 3.660246 2.043676 3.722958 0.000000 3.111266 3.283096 1.938674 4.122211 3.929181 4.347312 3.793872 4.871199 3.871362 0.000000 4.671764 4.131814 4.588616 6.047592 4.492140 5.217187 3.615128 4.585120 1.761902 3.923863 0.000000 4.875684 4.533684 4.508082 6.263240 4.750963 5.353338 3.873829 4.004529 2.107128 3.559767 0.976942 0.000000 3.460383 4.738253 3.649525 3.629676 2.576383 1.561328 2.997046 4.661568 4.760548 5.204199 6.368859 6.344561 0.000000 3.487533 4.797779 3.278410 3.807183 2.851310 1.963748 3.128871 4.086782 4.668857 4.623058 6.151516 5.984077 0.988210 0.000000 4.275336 3.535152 4.209388 5.606791 4.387688 5.211101 3.677242 5.213781 2.228550 3.482145 0.977629 1.542322 6.481380 6.265974 0.000000 3.724823 5.063646 3.963199 3.524654 3.089630 2.108964 3.727394 5.546133 5.603503 5.661001 7.173640 7.164493 0.965977 1.558470 7.201557 0.000000 3.460917 3.658248 3.688945 4.701934 2.498766 2.920806 1.447324 3.385765 0.988862 4.139160 2.742497 2.961678 3.899425 3.889233 3.169947 4.776792 0.000000 3.800136 4.217691 3.692045 5.024575 2.914864 3.080960 1.963797 2.418220 1.555288 3.968605 3.042839 2.940249 3.730843 3.514887 3.551803 4.657214 0.983734 0.000000 4.745410 5.375169 4.108336 5.876530 4.144295 4.032024 3.427172 0.965283 3.070145 3.953588 3.986232 3.432425 4.151879 3.550419 4.496172 5.026985 2.762899 1.791250 0.000000 4.899433 5.334889 4.134563 6.120421 4.526388 4.593809 3.766584 1.562496 3.001632 3.524607 3.471861 2.749365 4.919515 4.285233 3.957836 5.762914 3.016207 2.168492 0.985771 0.000000 3.937025 3.854040 2.879559 4.996648 4.705167 5.192361 4.429757 5.105861 4.074575 0.969449 3.703481 3.240899 6.076573 5.480074 3.227976 6.584365 4.528736 4.351859 4.252248 3.618359 0.000000 3.820508 3.394476 3.072217 4.931779 4.621045 5.275359 4.318282 5.556272 3.813515 1.525119 3.223154 2.976899 6.361895 5.892210 2.552719 6.883602 4.407380 4.433882 4.687102 4.057380 0.978301 0.000000 3.801484 4.967178 2.919709 4.391580 3.629638 3.116695 3.646627 3.389432 4.604483 3.576122 5.714977 5.296050 2.735656 1.769546 5.805394 3.209118 4.089432 3.454174 2.771950 3.262663 4.329819 4.966907 0.000000 4.016208 5.014910 3.182076 4.853991 3.656948 3.271738 3.389537 2.430287 3.968877 3.513791 5.048297 4.572735 3.069884 2.205967 5.269415 3.755061 3.489623 2.713821 1.794960 2.343847 4.130007 4.732894 0.981651 0.000000 3.025140 4.157873 1.993858 3.647860 3.169852 2.857078 3.293980 3.888457 4.322876 2.776753 5.322912 4.966470 2.913388 2.087591 5.263620 3.315470 3.928751 3.458748 3.096938 3.387047 3.622531 4.213586 0.968833 1.535973 0.000000 5.274604 5.320920 4.425106 6.571779 5.279431 5.620122 4.529206 3.236601 3.305325 3.106575 2.832942 1.881473 6.257965 5.636156 3.139502 7.040320 3.795260 3.285747 2.724679 1.755554 2.721890 3.043650 4.465831 3.724083 4.274977 0.000000 4.725398 4.744912 3.763005 5.968862 4.990181 5.381642 4.388840 3.816157 3.459108 2.211496 2.991376 2.173542 6.106433 5.465281 2.986443 6.802042 3.954601 3.548121 3.125412 2.258373 1.742220 2.173073 4.231892 3.665969 3.853972 0.988764 0.000000 6.175525 6.201972 5.242205 7.445247 6.231477 6.542972 5.491038 3.712232 4.214356 3.747824 3.544281 2.571139 7.100253 6.422194 3.845558 7.870792 4.720910 4.172345 3.383120 2.402486 3.209273 3.591895 5.117347 4.385602 4.983611 0.964981 1.564305 0.000000 3.835114 2.802009 3.768780 4.939611 4.536057 5.431664 4.217244 6.431821 3.575648 3.035555 2.803368 3.132421 6.803617 6.585707 1.835289 7.333245 4.315860 4.726834 5.575287 5.055552 2.803492 1.848481 6.095674 5.827399 5.325619 4.141962 3.551256 4.783294 0.000000 4.537888 3.356962 4.561972 5.505236 5.319711 6.249799 5.064563 7.374849 4.423806 3.832869 3.505959 3.899951 7.663248 7.480768 2.534964 8.149137 5.188877 5.654785 6.530185 5.984060 3.524521 2.550650 7.014918 6.778671 6.213979 4.957490 4.364224 5.510857 0.965337 0.000000 3.003532 1.858210 3.180618 4.042402 3.795073 4.722512 3.643258 6.432096 3.461680 2.965270 3.174905 3.580008 6.153817 6.024207 2.292787 6.617259 4.034103 4.532128 5.530475 5.165636 3.045212 2.219430 5.736474 5.574364 4.924123 4.555872 3.940247 5.306072 0.971501 1.549268 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-1.4111,-.0575;-.4981,-2.3807,.3788;-.8672,-.7019,-1.1614;-2.6232,-1.9994,-.4414;-1.682,-.4865,1.077;-2.3853,.2245,.8745;-.8396,.0162,1.4622;.7139,3.798,.5086;1.1217,.3737,1.9117;.9215,-.4504,-1.8656;2.7694,-.1572,1.5834;2.9606,.5052,.8913;-3.3043,1.4348,.5161;-2.7727,1.7991,-.2331;2.6759,-.9972,1.0922;-4.1352,1.1334,.1265;.2385,.8053,2.0189;.2994,1.616,1.465;.576,2.884,.2304;1.442,2.5643,-.1153;1.8811,-.4956,-1.996;2.152,-1.2195,-1.3963;-1.5127,2.1329,-1.4299;-.7717,2.4662,-.8791;-1.2921,1.2012,-1.5778;2.8486,1.6365,-.6079;2.5324,.911,-1.2006;3.5907,2.0546,-1.0615;2.2783,-2.4202,.0034;2.7127,-3.2823,-.0047;1.3325,-2.5938,.1418; 0.5301524 0.4206989 0.3192681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04348143518 -1013.04348144 1 1.009743618496e+03 -4.589236612595e+03 1.472076097511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT134.500S Fri Sep 30 00:44:06 2022 -24.65913 -24.65858 -24.65104 -19.16363 -19.13928 -19.13560 -19.13294 -19.13059 -19.12767 -19.12418 -19.12204 -19.11711 -6.87525 -1.21356 -1.17123 -1.16753 -1.06456 -1.03248 -1.02757 -1.02538 -1.01894 -1.01271 -1.00768 -1.00459 -0.99732 -0.60025 -0.57952 -0.55310 -0.55098 -0.54845 -0.54019 -0.53812 -0.53169 -0.52992 -0.52512 -0.52351 -0.51338 -0.50427 -0.44710 -0.44270 -0.43181 -0.42940 -0.42811 -0.41499 -0.41141 -0.40745 -0.40033 -0.39865 -0.39523 -0.38554 -0.38108 -0.37437 -0.37271 -0.33752 -0.33561 -0.33390 -0.33046 -0.32786 -0.32427 -0.32137 -0.31836 -0.00477 0.01778 0.02358 0.03448 0.05289 0.06265 0.07480 0.08113 0.09515 0.09815 0.10988 0.11891 0.12063 0.12553 0.12929 0.13532 0.14711 0.15172 0.16183 0.16622 0.17007 0.17586 0.17736 0.17891 0.19102 0.19160 0.19995 0.20546 0.20890 0.21403 0.22027 0.22435 0.23038 0.23433 0.23961 0.24131 0.24484 0.25245 0.25797 0.26100 0.26426 0.26749 0.27137 0.27389 0.27925 0.28243 0.28544 0.28826 0.29415 0.29943 0.30297 0.30583 0.30747 0.32053 0.32805 0.33652 0.34230 0.34770 0.36183 0.36390 0.37935 0.38887 0.41384 0.42677 0.42865 0.44748 0.45318 0.47112 0.48015 0.48424 0.49490 0.50684 0.51981 0.52532 0.53153 0.53368 0.54534 0.55521 0.56581 0.57158 0.58254 0.58289 0.59219 0.59928 0.60860 0.61704 0.62430 0.63398 0.64538 0.66390 0.67693 0.68031 0.68332 0.70290 0.71752 0.78599 0.92676 0.93449 0.94571 0.96665 0.96916 0.98857 0.99275 0.99803 1.01013 1.01221 1.02291 1.03474 1.04708 1.05521 1.05841 1.06461 1.07212 1.07778 1.07988 1.09057 1.09958 1.10341 1.10892 1.11041 1.11716 1.12617 1.13681 1.17144 1.18687 1.24190 1.24608 1.26169 1.27569 1.27812 1.28827 1.29964 1.30530 1.31027 1.31840 1.32798 1.34009 1.34887 1.35579 1.36538 1.37747 1.38079 1.38417 1.39172 1.40387 1.41499 1.42225 1.43367 1.44805 1.45038 1.46552 1.47168 1.48004 1.48742 1.49964 1.51118 1.52652 1.54536 1.55748 1.56490 1.58210 1.58563 1.60133 1.61297 1.61672 1.62857 1.64344 1.66293 1.67224 1.67811 1.70616 1.72393 1.73703 1.74567 1.74889 1.78678 1.80106 1.82126 1.84297 1.86222 1.88383 1.99675 2.00996 2.02414 2.04079 2.04292 2.05450 2.07728 2.12079 2.15233 2.18633 2.22268 2.23967 2.24381 2.26244 2.29815 2.31098 2.33223 2.34621 2.36177 2.37026 2.38727 2.40774 2.42119 2.44678 2.46460 2.53379 2.54956 2.59036 2.65747 2.67558 2.69212 2.69824 2.70806 2.71799 2.72777 2.73994 2.77166 2.80538 2.82681 2.83974 2.85336 2.87594 2.92400 3.06640 3.08654 3.09042 3.09554 3.10689 3.10839 3.11996 3.13354 3.13687 3.14872 3.15282 3.16787 3.16964 3.17646 3.18240 3.21207 3.23563 3.29409 3.31012 3.31456 3.32113 3.33524 3.34291 3.35753 3.36445 3.37636 3.45538 3.62093 3.67503 3.68127 3.71056 3.71929 3.71985 3.72389 3.74859 3.78033 3.79722 3.80290 3.80801 3.81955 3.82663 3.83495 3.87830 3.89130 3.90960 3.91886 3.92504 3.93057 3.93777 3.94290 3.94532 3.95275 3.96080 3.97548 4.08092 4.23264 4.24724 4.38935 4.65023 4.66533 4.99533 5.00316 5.00721 5.01851 5.03350 5.03944 5.05650 5.07544 5.09792 5.35067 5.37623 5.41618 5.43026 5.44214 5.45138 5.48752 5.50463 5.56254 5.64560 5.64744 5.65223 5.66755 5.67666 5.68091 5.73516 5.74809 5.79868 6.31600 6.33331 6.36334 6.40659 6.41891 6.47048 6.51216 6.64850 6.67153 14.56303 49.87317 49.90676 49.91257 49.91482 49.92485 49.93354 49.94498 49.94959 49.97934 66.82696 66.83366 66.84854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.035810 -0.441909 -0.465011 -0.416392 -0.907047 0.556662 0.601628 0.348663 0.423706 0.325056 -0.735150 0.355735 -0.733719 0.392918 0.387865 0.327542 -0.813408 0.397584 -0.766411 0.426758 -0.680167 0.360095 -0.651252 0.388059 0.287337 -0.768771 0.414693 0.353353 -0.713873 0.369342 0.340305 -0.00000 4.9829 3.6048 -1.6209 6.3601 -72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852 8.0438 14.2157 -22.2595 -2.7288 -6.9295 -0.3852 -0.6090 19.1505 -10.7277 101.4515 22.3399 -37.2075 -12.8419 -8.1654 13.3241 -7.8796 -1707.2938 -1097.5109 -856.0341 -9.9431 -102.4891 -29.3237 62.5886 -9.7914 -9.1471 -498.5879 -555.6937 -399.4600 -58.3483 -25.5271 50.2065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0434814 RMSD=1.607e-09 Dipole=1.0474413,2.2122802,-0.5196479 Quadrupole=8.4683268,6.1660039,-14.6343307,-0.8758323,6.0989043,-6.4422967 PG=C01 [X(B1F3H18O9)] 0 -0.3564724278 -1.9769664209 0.0444810835 0 0.6869058602 -2.1837359691 0.9669914488 0 0.130310136 -1.199622551 -1.0450874581 0 -0.8500196043 -3.187512553 -0.4344716047 0 -1.4516120499 -1.2586905132 0.7479377143 0 -2.2814035472 -1.1099853911 0.1730239748 0 -1.1949176067 -0.324891954 1.1636203207 0 -1.538526284 3.5336329675 -0.4545599077 0 -0.0192169101 1.1436949913 1.9621131832 0 1.6581319245 -0.038463066 -1.3206370162 0 1.6528916765 1.6295179451 2.2310540215 0 1.7268354696 2.203234218 1.4437822574 0 -3.4723538705 -0.6976865161 -0.7486011397 0 -2.9619594487 -0.1751119544 -1.41416251 0 2.1885551938 0.8432769017 2.0060007296 0 -3.820049632 -1.4623391766 -1.2255980666 0 -0.9639631854 0.9949814902 1.7107415895 0 -1.1180841832 1.6282035705 0.9738504535 0 -1.0800025348 2.6843927507 -0.4723832886 0 -0.1156183693 2.8885286981 -0.4783898804 0 2.4758822436 0.4647299328 -1.1867996419 0 2.8270186593 0.0980306223 -0.3505533917 0 -1.7019067155 0.6956006356 -2.3004011987 0 -1.500676585 1.4512861068 -1.7070348467 0 -1.0045344658 0.0526505252 -2.1031087331 0 1.6311042242 2.8964777236 -0.3026973533 0 1.9738578778 2.0638171801 -0.7111718452 0 2.1671547986 3.6152669055 -0.6593198171 0 3.0062507649 -0.6536697887 1.328644126 0 3.7821615652 -1.1022064985 1.6873248818 0 2.3066591695 -1.3252775206 1.2709543296 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-1.977,.0445;.6869,-2.1837,.967;.1303,-1.1996,-1.0451;-.85,-3.1875,-.4345;-1.4516,-1.2587,.7479;-2.2814,-1.11,.173;-1.1949,-.3249,1.1636;-1.5385,3.5336,-.4546;-.0192,1.1437,1.9621;1.6581,-.0385,-1.3206;1.6529,1.6295,2.2311;1.7268,2.2032,1.4438;-3.4724,-.6977,-.7486;-2.962,-.1751,-1.4142;2.1886,.8433,2.006;-3.8201,-1.4623,-1.2256;-.964,.995,1.7107;-1.1181,1.6282,.9738;-1.08,2.6844,-.4724;-.1156,2.8885,-.4784;2.4759,.4647,-1.1868;2.827,.098,-.3506;-1.7019,.6956,-2.3004;-1.5007,1.4513,-1.707;-1.0045,.0527,-2.1031;1.6311,2.8965,-.3027;1.9739,2.0638,-.7112;2.1672,3.6153,-.6593;3.0063,-.6537,1.3286;3.7822,-1.1022,1.6873;2.3067,-1.3253,1.271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.3956720224 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342364648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407983 0.000000 1.424212 2.307973 0.000000 1.392267 2.309503 2.299044 0.000000 1.486641 2.340289 2.391842 2.341017 0.000000 2.115074 3.254871 2.703367 2.595001 1.020389 0.000000 2.164443 2.652400 2.720252 3.296581 1.053880 1.666765 0.000000 5.658003 6.297751 5.053459 6.756348 4.941651 4.744357 4.198189 0.000000 3.678258 3.544104 3.815331 5.019284 3.049169 3.660246 2.043676 3.722958 0.000000 3.111266 3.283096 1.938674 4.122211 3.929181 4.347312 3.793872 4.871199 3.871362 0.000000 4.671764 4.131814 4.588616 6.047592 4.492140 5.217187 3.615128 4.585120 1.761902 3.923863 0.000000 4.875684 4.533684 4.508082 6.263240 4.750963 5.353338 3.873829 4.004529 2.107128 3.559767 0.976942 0.000000 3.460383 4.738253 3.649525 3.629676 2.576383 1.561328 2.997046 4.661568 4.760548 5.204199 6.368859 6.344561 0.000000 3.487533 4.797779 3.278410 3.807183 2.851310 1.963748 3.128871 4.086782 4.668857 4.623058 6.151516 5.984077 0.988210 0.000000 4.275336 3.535152 4.209388 5.606791 4.387688 5.211101 3.677242 5.213781 2.228550 3.482145 0.977629 1.542322 6.481380 6.265974 0.000000 3.724823 5.063646 3.963199 3.524654 3.089630 2.108964 3.727394 5.546133 5.603503 5.661001 7.173640 7.164493 0.965977 1.558470 7.201557 0.000000 3.460917 3.658248 3.688945 4.701934 2.498766 2.920806 1.447324 3.385765 0.988862 4.139160 2.742497 2.961678 3.899425 3.889233 3.169947 4.776792 0.000000 3.800136 4.217691 3.692045 5.024575 2.914864 3.080960 1.963797 2.418220 1.555288 3.968605 3.042839 2.940249 3.730843 3.514887 3.551803 4.657214 0.983734 0.000000 4.745410 5.375169 4.108336 5.876530 4.144295 4.032024 3.427172 0.965283 3.070145 3.953588 3.986232 3.432425 4.151879 3.550419 4.496172 5.026985 2.762899 1.791250 0.000000 4.899433 5.334889 4.134563 6.120421 4.526388 4.593809 3.766584 1.562496 3.001632 3.524607 3.471861 2.749365 4.919515 4.285233 3.957836 5.762914 3.016207 2.168492 0.985771 0.000000 3.937025 3.854040 2.879559 4.996648 4.705167 5.192361 4.429757 5.105861 4.074575 0.969449 3.703481 3.240899 6.076573 5.480074 3.227976 6.584365 4.528736 4.351859 4.252248 3.618359 0.000000 3.820508 3.394476 3.072217 4.931779 4.621045 5.275359 4.318282 5.556272 3.813515 1.525119 3.223154 2.976899 6.361895 5.892210 2.552719 6.883602 4.407380 4.433882 4.687102 4.057380 0.978301 0.000000 3.801484 4.967178 2.919709 4.391580 3.629638 3.116695 3.646627 3.389432 4.604483 3.576122 5.714977 5.296050 2.735656 1.769546 5.805394 3.209118 4.089432 3.454174 2.771950 3.262663 4.329819 4.966907 0.000000 4.016208 5.014910 3.182076 4.853991 3.656948 3.271738 3.389537 2.430287 3.968877 3.513791 5.048297 4.572735 3.069884 2.205967 5.269415 3.755061 3.489623 2.713821 1.794960 2.343847 4.130007 4.732894 0.981651 0.000000 3.025140 4.157873 1.993858 3.647860 3.169852 2.857078 3.293980 3.888457 4.322876 2.776753 5.322912 4.966470 2.913388 2.087591 5.263620 3.315470 3.928751 3.458748 3.096938 3.387047 3.622531 4.213586 0.968833 1.535973 0.000000 5.274604 5.320920 4.425106 6.571779 5.279431 5.620122 4.529206 3.236601 3.305325 3.106575 2.832942 1.881473 6.257965 5.636156 3.139502 7.040320 3.795260 3.285747 2.724679 1.755554 2.721890 3.043650 4.465831 3.724083 4.274977 0.000000 4.725398 4.744912 3.763005 5.968862 4.990181 5.381642 4.388840 3.816157 3.459108 2.211496 2.991376 2.173542 6.106433 5.465281 2.986443 6.802042 3.954601 3.548121 3.125412 2.258373 1.742220 2.173073 4.231892 3.665969 3.853972 0.988764 0.000000 6.175525 6.201972 5.242205 7.445247 6.231477 6.542972 5.491038 3.712232 4.214356 3.747824 3.544281 2.571139 7.100253 6.422194 3.845558 7.870792 4.720910 4.172345 3.383120 2.402486 3.209273 3.591895 5.117347 4.385602 4.983611 0.964981 1.564305 0.000000 3.835114 2.802009 3.768780 4.939611 4.536057 5.431664 4.217244 6.431821 3.575648 3.035555 2.803368 3.132421 6.803617 6.585707 1.835289 7.333245 4.315860 4.726834 5.575287 5.055552 2.803492 1.848481 6.095674 5.827399 5.325619 4.141962 3.551256 4.783294 0.000000 4.537888 3.356962 4.561972 5.505236 5.319711 6.249799 5.064563 7.374849 4.423806 3.832869 3.505959 3.899951 7.663248 7.480768 2.534964 8.149137 5.188877 5.654785 6.530185 5.984060 3.524521 2.550650 7.014918 6.778671 6.213979 4.957490 4.364224 5.510857 0.965337 0.000000 3.003532 1.858210 3.180618 4.042402 3.795073 4.722512 3.643258 6.432096 3.461680 2.965270 3.174905 3.580008 6.153817 6.024207 2.292787 6.617259 4.034103 4.532128 5.530475 5.165636 3.045212 2.219430 5.736474 5.574364 4.924123 4.555872 3.940247 5.306072 0.971501 1.549268 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-1.4111,-.0575;-.4981,-2.3807,.3788;-.8672,-.7019,-1.1614;-2.6232,-1.9994,-.4414;-1.682,-.4865,1.077;-2.3853,.2245,.8745;-.8396,.0162,1.4622;.7139,3.798,.5086;1.1217,.3737,1.9117;.9215,-.4504,-1.8656;2.7694,-.1572,1.5834;2.9606,.5052,.8913;-3.3043,1.4348,.5161;-2.7727,1.7991,-.2331;2.6759,-.9972,1.0922;-4.1352,1.1334,.1265;.2385,.8053,2.0189;.2994,1.616,1.465;.576,2.884,.2304;1.442,2.5643,-.1153;1.8811,-.4956,-1.996;2.152,-1.2195,-1.3963;-1.5127,2.1329,-1.4299;-.7717,2.4662,-.8791;-1.2921,1.2012,-1.5778;2.8486,1.6365,-.6079;2.5324,.911,-1.2006;3.5907,2.0546,-1.0615;2.2783,-2.4202,.0034;2.7127,-3.2823,-.0047;1.3325,-2.5938,.1418; 0.5301524 0.4206989 0.3192681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04348143518 -1013.04348144 1 1.009743618496e+03 -4.589236612595e+03 1.472076097511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7662 159.65 0.0324 0.000 59 62 0.13137 61 62 0.66111 61 63 0.16470 -1012.75807832 2 Singlet-A 7.7919 159.12 0.0350 0.000 60 62 0.67190 60 63 -0.12982 60 64 0.12567 3 Singlet-A 7.8592 157.76 0.0364 0.000 59 62 0.65821 59 63 0.14328 61 62 -0.12760 4 Singlet-A 7.9832 155.31 0.0377 0.000 58 62 0.65402 58 64 0.17766 5 Singlet-A 8.0661 153.71 0.0068 0.000 56 62 -0.10205 57 62 0.66607 6 Singlet-A 8.1177 152.73 0.0280 0.000 55 62 -0.39150 55 63 -0.19913 56 62 0.49641 56 63 0.11584 57 62 0.11399 7 Singlet-A 8.1965 151.26 0.1728 0.000 55 62 0.50536 55 63 0.10578 56 62 0.42654 56 64 0.13942 8 Singlet-A 8.2284 150.68 0.0663 0.000 54 62 0.63544 54 63 -0.22220 57 63 0.10516 9 Singlet-A 8.5532 144.96 0.0024 0.000 61 62 -0.17352 61 63 0.66787 10 Singlet-A 8.5834 144.45 0.0186 0.000 60 62 0.14174 60 63 0.66756 11 Singlet-A 8.6833 142.78 0.0032 0.000 59 63 -0.35646 61 64 0.56974 61 66 0.10633 12 Singlet-A 8.6853 142.75 0.0038 0.000 59 62 -0.12113 59 63 0.55825 61 64 0.36803 13 Singlet-A 8.7398 141.86 0.0007 0.000 58 62 0.10225 58 63 -0.10579 58 64 -0.15110 60 62 -0.14214 60 64 0.62978 14 Singlet-A 8.8088 140.75 0.0035 0.000 54 62 0.13609 54 63 0.14155 57 63 -0.25925 58 62 -0.13029 58 63 0.46822 58 64 0.24513 58 66 0.11672 60 64 0.17591 15 Singlet-A 8.8174 140.61 0.0243 0.000 54 62 -0.11518 54 63 -0.11426 57 63 0.43371 58 64 0.12261 59 64 0.45120 16 Singlet-A 8.8322 140.38 0.0064 0.000 54 63 0.10667 57 63 -0.35419 58 63 -0.19191 58 64 -0.16157 59 64 0.48801 17 Singlet-A 8.8770 139.67 0.0064 0.000 55 62 -0.19745 55 63 0.38791 55 64 -0.19407 56 62 0.12826 56 63 -0.20857 58 63 0.18649 58 64 -0.32505 18 Singlet-A 8.8897 139.47 0.0230 0.000 54 63 -0.17271 55 62 -0.12437 55 63 0.19729 56 63 -0.31892 56 64 0.11535 57 63 -0.16321 58 63 -0.28990 58 64 0.35331 19 Singlet-A 8.9344 138.77 0.0225 0.000 54 62 0.16730 54 63 0.52518 55 63 0.10769 56 63 0.10299 56 64 0.10855 57 63 0.19476 57 64 -0.13914 58 63 -0.18754 58 64 0.13657 20 Singlet-A 8.9589 138.39 0.0138 0.000 54 63 0.16317 56 62 0.10269 56 63 -0.18091 56 64 -0.19484 57 62 -0.10332 57 64 0.51972 58 63 -0.10712 61 65 0.13722 PT7206S Fri Sep 30 00:59:09 2022 -24.65913 -24.65858 -24.65104 -19.16363 -19.13928 -19.13560 -19.13294 -19.13059 -19.12767 -19.12418 -19.12204 -19.11711 -6.87525 -1.21356 -1.17123 -1.16753 -1.06456 -1.03248 -1.02757 -1.02538 -1.01894 -1.01271 -1.00768 -1.00459 -0.99732 -0.60025 -0.57952 -0.55310 -0.55098 -0.54845 -0.54019 -0.53812 -0.53169 -0.52992 -0.52512 -0.52351 -0.51338 -0.50427 -0.44710 -0.44270 -0.43181 -0.42940 -0.42811 -0.41499 -0.41141 -0.40745 -0.40033 -0.39865 -0.39523 -0.38554 -0.38108 -0.37437 -0.37271 -0.33752 -0.33561 -0.33390 -0.33046 -0.32786 -0.32427 -0.32137 -0.31836 -0.00477 0.01778 0.02358 0.03448 0.05289 0.06265 0.07480 0.08113 0.09515 0.09815 0.10988 0.11891 0.12063 0.12553 0.12929 0.13532 0.14711 0.15172 0.16183 0.16622 0.17007 0.17586 0.17736 0.17891 0.19102 0.19160 0.19995 0.20546 0.20890 0.21403 0.22027 0.22435 0.23038 0.23433 0.23961 0.24131 0.24484 0.25245 0.25797 0.26100 0.26426 0.26749 0.27137 0.27389 0.27925 0.28243 0.28544 0.28826 0.29415 0.29943 0.30297 0.30583 0.30747 0.32053 0.32805 0.33652 0.34230 0.34770 0.36183 0.36390 0.37935 0.38887 0.41384 0.42677 0.42865 0.44748 0.45318 0.47112 0.48015 0.48424 0.49490 0.50684 0.51981 0.52532 0.53153 0.53368 0.54534 0.55521 0.56581 0.57158 0.58254 0.58289 0.59219 0.59928 0.60860 0.61704 0.62430 0.63398 0.64538 0.66390 0.67693 0.68031 0.68332 0.70290 0.71752 0.78599 0.92676 0.93449 0.94571 0.96665 0.96916 0.98857 0.99275 0.99803 1.01013 1.01221 1.02291 1.03474 1.04708 1.05521 1.05841 1.06461 1.07212 1.07778 1.07988 1.09057 1.09958 1.10341 1.10892 1.11041 1.11716 1.12617 1.13681 1.17144 1.18687 1.24190 1.24608 1.26169 1.27569 1.27812 1.28827 1.29964 1.30530 1.31027 1.31840 1.32798 1.34009 1.34887 1.35579 1.36538 1.37747 1.38079 1.38417 1.39172 1.40387 1.41499 1.42225 1.43367 1.44805 1.45038 1.46552 1.47168 1.48004 1.48742 1.49964 1.51118 1.52652 1.54536 1.55748 1.56490 1.58210 1.58563 1.60133 1.61297 1.61672 1.62857 1.64344 1.66293 1.67224 1.67811 1.70616 1.72393 1.73703 1.74567 1.74889 1.78678 1.80106 1.82126 1.84297 1.86222 1.88383 1.99675 2.00996 2.02414 2.04079 2.04292 2.05450 2.07728 2.12079 2.15233 2.18633 2.22268 2.23967 2.24381 2.26244 2.29815 2.31098 2.33223 2.34621 2.36177 2.37026 2.38727 2.40774 2.42119 2.44678 2.46460 2.53379 2.54956 2.59036 2.65747 2.67558 2.69212 2.69824 2.70806 2.71799 2.72777 2.73994 2.77166 2.80538 2.82681 2.83974 2.85336 2.87594 2.92400 3.06640 3.08654 3.09042 3.09554 3.10689 3.10839 3.11996 3.13354 3.13687 3.14872 3.15282 3.16787 3.16964 3.17646 3.18240 3.21207 3.23563 3.29409 3.31012 3.31456 3.32113 3.33524 3.34291 3.35753 3.36445 3.37636 3.45538 3.62093 3.67503 3.68127 3.71056 3.71929 3.71985 3.72389 3.74859 3.78033 3.79722 3.80290 3.80801 3.81955 3.82663 3.83495 3.87830 3.89130 3.90960 3.91886 3.92504 3.93057 3.93777 3.94290 3.94532 3.95275 3.96080 3.97548 4.08092 4.23264 4.24724 4.38935 4.65023 4.66533 4.99533 5.00316 5.00721 5.01851 5.03350 5.03944 5.05650 5.07544 5.09792 5.35067 5.37623 5.41618 5.43026 5.44214 5.45138 5.48752 5.50463 5.56254 5.64560 5.64744 5.65223 5.66755 5.67666 5.68091 5.73516 5.74809 5.79868 6.31600 6.33331 6.36334 6.40659 6.41891 6.47048 6.51216 6.64850 6.67153 14.56303 49.87317 49.90676 49.91257 49.91482 49.92485 49.93354 49.94498 49.94959 49.97934 66.82696 66.83366 66.84854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.035810 -0.441909 -0.465011 -0.416392 -0.907047 0.556662 0.601628 0.348663 0.423706 0.325056 -0.735150 0.355735 -0.733719 0.392918 0.387865 0.327542 -0.813408 0.397584 -0.766411 0.426758 -0.680167 0.360095 -0.651252 0.388059 0.287337 -0.768771 0.414693 0.353353 -0.713873 0.369342 0.340305 -0.00000 4.9829 3.6048 -1.6209 6.3601 -72.9880 -66.8161 -103.2913 -2.7288 -6.9295 -0.3852 8.0438 14.2157 -22.2595 -2.7288 -6.9295 -0.3852 -0.6090 19.1505 -10.7277 101.4515 22.3399 -37.2075 -12.8419 -8.1654 13.3241 -7.8796 -1707.2938 -1097.5109 -856.0341 -9.9431 -102.4891 -29.3237 62.5886 -9.7914 -9.1471 -498.5879 -555.6937 -399.4600 -58.3483 -25.5271 50.2065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0434814 RMSD=1.607e-09 PG=C01 [X(B1F3H18O9)] 0 -0.3564724278 -1.9769664209 0.0444810835 0 0.6869058602 -2.1837359691 0.9669914488 0 0.130310136 -1.199622551 -1.0450874581 0 -0.8500196043 -3.187512553 -0.4344716047 0 -1.4516120499 -1.2586905132 0.7479377143 0 -2.2814035472 -1.1099853911 0.1730239748 0 -1.1949176067 -0.324891954 1.1636203207 0 -1.538526284 3.5336329675 -0.4545599077 0 -0.0192169101 1.1436949913 1.9621131832 0 1.6581319245 -0.038463066 -1.3206370162 0 1.6528916765 1.6295179451 2.2310540215 0 1.7268354696 2.203234218 1.4437822574 0 -3.4723538705 -0.6976865161 -0.7486011397 0 -2.9619594487 -0.1751119544 -1.41416251 0 2.1885551938 0.8432769017 2.0060007296 0 -3.820049632 -1.4623391766 -1.2255980666 0 -0.9639631854 0.9949814902 1.7107415895 0 -1.1180841832 1.6282035705 0.9738504535 0 -1.0800025348 2.6843927507 -0.4723832886 0 -0.1156183693 2.8885286981 -0.4783898804 0 2.4758822436 0.4647299328 -1.1867996419 0 2.8270186593 0.0980306223 -0.3505533917 0 -1.7019067155 0.6956006356 -2.3004011987 0 -1.500676585 1.4512861068 -1.7070348467 0 -1.0045344658 0.0526505252 -2.1031087331 0 1.6311042242 2.8964777236 -0.3026973533 0 1.9738578778 2.0638171801 -0.7111718452 0 2.1671547986 3.6152669055 -0.6593198171 0 3.0062507649 -0.6536697887 1.328644126 0 3.7821615652 -1.1022064985 1.6873248818 0 2.3066591695 -1.3252775206 1.2709543296 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3565,-1.977,.0445;.6869,-2.1837,.967;.1303,-1.1996,-1.0451;-.85,-3.1875,-.4345;-1.4516,-1.2587,.7479;-2.2814,-1.11,.173;-1.1949,-.3249,1.1636;-1.5385,3.5336,-.4546;-.0192,1.1437,1.9621;1.6581,-.0385,-1.3206;1.6529,1.6295,2.2311;1.7268,2.2032,1.4438;-3.4724,-.6977,-.7486;-2.962,-.1751,-1.4142;2.1886,.8433,2.006;-3.8201,-1.4623,-1.2256;-.964,.995,1.7107;-1.1181,1.6282,.9738;-1.08,2.6844,-.4724;-.1156,2.8885,-.4784;2.4759,.4647,-1.1868;2.827,.098,-.3506;-1.7019,.6956,-2.3004;-1.5007,1.4513,-1.707;-1.0045,.0527,-2.1031;1.6311,2.8965,-.3027;1.9739,2.0638,-.7112;2.1672,3.6153,-.6593;3.0063,-.6537,1.3286;3.7822,-1.1022,1.6873;2.3067,-1.3253,1.271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1094.3956720224 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342364648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407983 0.000000 1.424212 2.307973 0.000000 1.392267 2.309503 2.299044 0.000000 1.486641 2.340289 2.391842 2.341017 0.000000 2.115074 3.254871 2.703367 2.595001 1.020389 0.000000 2.164443 2.652400 2.720252 3.296581 1.053880 1.666765 0.000000 5.658003 6.297751 5.053459 6.756348 4.941651 4.744357 4.198189 0.000000 3.678258 3.544104 3.815331 5.019284 3.049169 3.660246 2.043676 3.722958 0.000000 3.111266 3.283096 1.938674 4.122211 3.929181 4.347312 3.793872 4.871199 3.871362 0.000000 4.671764 4.131814 4.588616 6.047592 4.492140 5.217187 3.615128 4.585120 1.761902 3.923863 0.000000 4.875684 4.533684 4.508082 6.263240 4.750963 5.353338 3.873829 4.004529 2.107128 3.559767 0.976942 0.000000 3.460383 4.738253 3.649525 3.629676 2.576383 1.561328 2.997046 4.661568 4.760548 5.204199 6.368859 6.344561 0.000000 3.487533 4.797779 3.278410 3.807183 2.851310 1.963748 3.128871 4.086782 4.668857 4.623058 6.151516 5.984077 0.988210 0.000000 4.275336 3.535152 4.209388 5.606791 4.387688 5.211101 3.677242 5.213781 2.228550 3.482145 0.977629 1.542322 6.481380 6.265974 0.000000 3.724823 5.063646 3.963199 3.524654 3.089630 2.108964 3.727394 5.546133 5.603503 5.661001 7.173640 7.164493 0.965977 1.558470 7.201557 0.000000 3.460917 3.658248 3.688945 4.701934 2.498766 2.920806 1.447324 3.385765 0.988862 4.139160 2.742497 2.961678 3.899425 3.889233 3.169947 4.776792 0.000000 3.800136 4.217691 3.692045 5.024575 2.914864 3.080960 1.963797 2.418220 1.555288 3.968605 3.042839 2.940249 3.730843 3.514887 3.551803 4.657214 0.983734 0.000000 4.745410 5.375169 4.108336 5.876530 4.144295 4.032024 3.427172 0.965283 3.070145 3.953588 3.986232 3.432425 4.151879 3.550419 4.496172 5.026985 2.762899 1.791250 0.000000 4.899433 5.334889 4.134563 6.120421 4.526388 4.593809 3.766584 1.562496 3.001632 3.524607 3.471861 2.749365 4.919515 4.285233 3.957836 5.762914 3.016207 2.168492 0.985771 0.000000 3.937025 3.854040 2.879559 4.996648 4.705167 5.192361 4.429757 5.105861 4.074575 0.969449 3.703481 3.240899 6.076573 5.480074 3.227976 6.584365 4.528736 4.351859 4.252248 3.618359 0.000000 3.820508 3.394476 3.072217 4.931779 4.621045 5.275359 4.318282 5.556272 3.813515 1.525119 3.223154 2.976899 6.361895 5.892210 2.552719 6.883602 4.407380 4.433882 4.687102 4.057380 0.978301 0.000000 3.801484 4.967178 2.919709 4.391580 3.629638 3.116695 3.646627 3.389432 4.604483 3.576122 5.714977 5.296050 2.735656 1.769546 5.805394 3.209118 4.089432 3.454174 2.771950 3.262663 4.329819 4.966907 0.000000 4.016208 5.014910 3.182076 4.853991 3.656948 3.271738 3.389537 2.430287 3.968877 3.513791 5.048297 4.572735 3.069884 2.205967 5.269415 3.755061 3.489623 2.713821 1.794960 2.343847 4.130007 4.732894 0.981651 0.000000 3.025140 4.157873 1.993858 3.647860 3.169852 2.857078 3.293980 3.888457 4.322876 2.776753 5.322912 4.966470 2.913388 2.087591 5.263620 3.315470 3.928751 3.458748 3.096938 3.387047 3.622531 4.213586 0.968833 1.535973 0.000000 5.274604 5.320920 4.425106 6.571779 5.279431 5.620122 4.529206 3.236601 3.305325 3.106575 2.832942 1.881473 6.257965 5.636156 3.139502 7.040320 3.795260 3.285747 2.724679 1.755554 2.721890 3.043650 4.465831 3.724083 4.274977 0.000000 4.725398 4.744912 3.763005 5.968862 4.990181 5.381642 4.388840 3.816157 3.459108 2.211496 2.991376 2.173542 6.106433 5.465281 2.986443 6.802042 3.954601 3.548121 3.125412 2.258373 1.742220 2.173073 4.231892 3.665969 3.853972 0.988764 0.000000 6.175525 6.201972 5.242205 7.445247 6.231477 6.542972 5.491038 3.712232 4.214356 3.747824 3.544281 2.571139 7.100253 6.422194 3.845558 7.870792 4.720910 4.172345 3.383120 2.402486 3.209273 3.591895 5.117347 4.385602 4.983611 0.964981 1.564305 0.000000 3.835114 2.802009 3.768780 4.939611 4.536057 5.431664 4.217244 6.431821 3.575648 3.035555 2.803368 3.132421 6.803617 6.585707 1.835289 7.333245 4.315860 4.726834 5.575287 5.055552 2.803492 1.848481 6.095674 5.827399 5.325619 4.141962 3.551256 4.783294 0.000000 4.537888 3.356962 4.561972 5.505236 5.319711 6.249799 5.064563 7.374849 4.423806 3.832869 3.505959 3.899951 7.663248 7.480768 2.534964 8.149137 5.188877 5.654785 6.530185 5.984060 3.524521 2.550650 7.014918 6.778671 6.213979 4.957490 4.364224 5.510857 0.965337 0.000000 3.003532 1.858210 3.180618 4.042402 3.795073 4.722512 3.643258 6.432096 3.461680 2.965270 3.174905 3.580008 6.153817 6.024207 2.292787 6.617259 4.034103 4.532128 5.530475 5.165636 3.045212 2.219430 5.736474 5.574364 4.924123 4.555872 3.940247 5.306072 0.971501 1.549268 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4211,-1.4111,-.0575;-.4981,-2.3807,.3788;-.8672,-.7019,-1.1614;-2.6232,-1.9994,-.4414;-1.682,-.4865,1.077;-2.3853,.2245,.8745;-.8396,.0162,1.4622;.7139,3.798,.5086;1.1217,.3737,1.9117;.9215,-.4504,-1.8656;2.7694,-.1572,1.5834;2.9606,.5052,.8913;-3.3043,1.4348,.5161;-2.7727,1.7991,-.2331;2.6759,-.9972,1.0922;-4.1352,1.1334,.1265;.2385,.8053,2.0189;.2994,1.616,1.465;.576,2.884,.2304;1.442,2.5643,-.1153;1.8811,-.4956,-1.996;2.152,-1.2195,-1.3963;-1.5127,2.1329,-1.4299;-.7717,2.4662,-.8791;-1.2921,1.2012,-1.5778;2.8486,1.6365,-.6079;2.5324,.911,-1.2006;3.5907,2.0546,-1.0615;2.2783,-2.4202,.0034;2.7127,-3.2823,-.0047;1.3325,-2.5938,.1418; 0.5301524 0.4206989 0.3192681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.10D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 729 734 734 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05045754280 -1013.08932172802 -0.038864185224 -1013.08949174950 -0.000170021478 -1013.08964420388 -0.000152454380 -1013.08965395106 -0.000009747181 -1013.08965485334 -0.000000902281 -1013.08965488800 -0.000000034654 -1013.08965489903 -0.000000011029 -1013.08965489912 -0.000000000097 -1013.08965490 9 1.009614535974e+03 -4.589569211459e+03 1.472491605432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.29676 0.30005 0.30233 0.31038 0.31752 0.32253 0.32770 0.33424 0.35346 0.35519 0.37333 0.37867 0.38226 0.39313 0.40812 0.42370 0.42983 0.44123 0.44256 0.45279 0.46236 0.47147 0.47673 0.48720 0.49395 0.50509 0.50711 0.51378 0.52105 0.53110 0.53679 0.53960 0.55154 0.55304 0.56139 0.56426 0.56724 0.57041 0.57786 0.59050 0.60244 0.60830 0.61188 0.62195 0.62943 0.63195 0.64098 0.65324 0.65956 0.66636 0.67488 0.67697 0.69349 0.69739 0.70738 0.71912 0.72370 0.73527 0.74740 0.75728 0.76287 0.77007 0.79399 0.79998 0.81322 0.82532 0.82995 0.84634 0.85205 0.85931 0.86089 0.87148 0.87889 0.88313 0.88437 0.89205 0.90290 0.90530 0.92137 0.93142 0.93315 0.93418 0.94411 0.95516 0.96741 0.97377 0.98414 0.98823 0.99190 0.99689 1.00130 1.00799 1.01703 1.01936 1.02898 1.03235 1.04108 1.04192 1.04686 1.06011 1.06558 1.06875 1.07987 1.09103 1.09519 1.10404 1.11236 1.11325 1.12460 1.12562 1.12822 1.14011 1.14175 1.15657 1.16354 1.17521 1.17830 1.18623 1.19431 1.20063 1.21417 1.21732 1.23131 1.23223 1.24336 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3.23019 3.24124 3.25250 3.27187 3.27972 3.29244 3.30459 3.32472 3.33818 3.35346 3.36321 3.36893 3.38990 3.39549 3.40517 3.41771 3.42434 3.43124 3.44163 3.45521 3.46283 3.46343 3.47253 3.48487 3.48923 3.51356 3.51469 3.52007 3.52493 3.53659 3.54792 3.55243 3.57242 3.57425 3.60286 3.61148 3.61603 3.64180 3.69879 3.71733 3.78521 3.80495 3.83102 3.85627 3.87109 3.93894 3.94942 3.97358 3.99805 4.02685 4.03739 4.05091 4.06803 4.08978 4.09575 4.10261 4.12472 4.14899 4.16021 4.17322 4.18212 4.19301 4.20057 4.21130 4.23641 4.24534 4.27905 4.28443 4.32906 4.34354 4.34749 4.35959 4.36308 4.36987 4.38924 4.42164 4.43703 4.63023 4.63374 4.63654 4.65241 4.65972 4.66764 4.67745 4.68512 4.69757 4.70990 4.71938 4.73358 4.75099 4.76259 4.77980 4.79334 4.79920 4.80299 4.83054 4.84297 4.85292 4.86672 4.86871 4.87626 4.88733 4.89050 4.92640 4.93421 4.95377 4.98706 4.99711 5.02156 5.02984 5.04183 5.04356 5.05521 5.06267 5.10862 5.12262 5.13581 5.15601 5.16591 5.18169 5.18630 5.20330 5.21529 5.21983 5.22378 5.24737 5.25918 5.27288 5.27808 5.28755 5.29881 5.30195 5.30939 5.31610 5.31879 5.33485 5.33813 5.35686 5.36491 5.36749 5.37821 5.38386 5.39427 5.41343 5.41726 5.42758 5.43501 5.44160 5.44950 5.46449 5.47335 5.48443 5.48974 5.49284 5.53243 5.55104 5.55589 5.55965 5.57066 5.58273 5.59152 5.59885 5.60499 5.60912 5.61521 5.62046 5.63306 5.66266 5.68122 5.69072 5.71133 5.72227 5.73617 5.74267 5.76537 5.76816 5.79972 5.80614 5.82609 5.83184 5.86489 5.90159 5.90885 5.92417 5.92945 5.96025 6.10987 6.39477 6.46471 6.47819 6.51435 6.53640 6.61352 6.64175 6.64355 6.65380 6.66285 6.66911 6.70542 6.73805 6.74657 6.75404 6.77601 6.86025 6.89383 6.91659 6.94110 6.94708 6.96424 6.97027 6.99618 7.00685 7.00985 7.01548 7.02173 7.03164 7.03652 7.04674 7.07858 7.08580 7.09336 7.10893 7.12887 7.15941 7.16761 7.18209 7.23042 7.34941 7.37067 7.39143 7.44310 7.45067 7.66122 8.05159 8.05679 14.36362 14.37258 14.37762 14.38324 14.38783 14.39293 14.39802 14.40321 14.40388 14.40671 14.41353 14.42615 14.43374 14.43892 14.44962 14.45231 14.46589 14.46733 14.47323 14.48393 14.48560 14.49266 14.49709 14.50298 14.51591 14.53034 14.59953 14.66225 14.66951 14.67876 14.68004 14.68600 14.68712 14.70517 14.70985 14.76563 14.94566 15.04581 15.05143 15.05449 15.06389 15.07929 15.08728 15.09040 15.09691 15.99126 19.34028 19.34925 19.35874 19.36191 19.37140 19.39320 19.42398 19.43193 19.45243 19.47219 19.51040 19.57460 19.58682 19.63694 19.64371 50.01978 50.02171 50.03416 50.04724 50.05297 50.07431 50.08393 50.09808 50.12902 66.98514 67.06391 67.07502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.205328 -0.422214 -0.490725 -0.430038 -1.175714 0.606973 0.758286 0.305726 0.464542 0.357230 -0.791398 0.377529 -0.786280 0.481013 0.396674 0.286448 -0.932978 0.443608 -0.775436 0.473018 -0.757460 0.383583 -0.798945 0.451581 0.336671 -0.770143 0.469099 0.313578 -0.688101 0.329408 0.379137 -0.00000 4.9007 3.7096 -1.4241 6.3093 -72.2099 -66.4561 -101.7173 -3.0205 -6.8479 -0.3637 7.9179 13.6717 -21.5895 -3.0205 -6.8479 -0.3637 0.0424 20.4140 -9.7853 99.1951 22.5277 -35.6642 -12.1612 -7.5309 13.2903 -7.6272 -1699.8763 -1095.5061 -842.6865 -11.6775 -101.6785 -31.1890 61.0074 -8.9055 -9.0760 -494.6950 -546.7676 -396.7606 -56.9210 -24.8038 47.5270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF7water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0896549 RMSD=9.601e-09 Dipole=0.9724421,2.235219,-0.4687688 Quadrupole=8.5196657,5.6825242,-14.2021899,-0.85946,5.9575077,-6.2709755 PG=C01 [X(B1F3H18O9)] 0 -0.3564724278 -1.9769664209 0.0444810835 0 0.6869058602 -2.1837359691 0.9669914488 0 0.130310136 -1.199622551 -1.0450874581 0 -0.8500196043 -3.187512553 -0.4344716047 0 -1.4516120499 -1.2586905132 0.7479377143 0 -2.2814035472 -1.1099853911 0.1730239748 0 -1.1949176067 -0.324891954 1.1636203207 0 -1.538526284 3.5336329675 -0.4545599077 0 -0.0192169101 1.1436949913 1.9621131832 0 1.6581319245 -0.038463066 -1.3206370162 0 1.6528916765 1.6295179451 2.2310540215 0 1.7268354696 2.203234218 1.4437822574 0 -3.4723538705 -0.6976865161 -0.7486011397 0 -2.9619594487 -0.1751119544 -1.41416251 0 2.1885551938 0.8432769017 2.0060007296 0 -3.820049632 -1.4623391766 -1.2255980666 0 -0.9639631854 0.9949814902 1.7107415895 0 -1.1180841832 1.6282035705 0.9738504535 0 -1.0800025348 2.6843927507 -0.4723832886 0 -0.1156183693 2.8885286981 -0.4783898804 0 2.4758822436 0.4647299328 -1.1867996419 0 2.8270186593 0.0980306223 -0.3505533917 0 -1.7019067155 0.6956006356 -2.3004011987 0 -1.500676585 1.4512861068 -1.7070348467 0 -1.0045344658 0.0526505252 -2.1031087331 0 1.6311042242 2.8964777236 -0.3026973533 0 1.9738578778 2.0638171801 -0.7111718452 0 2.1671547986 3.6152669055 -0.6593198171 0 3.0062507649 -0.6536697887 1.328644126 0 3.7821615652 -1.1022064985 1.6873248818 0 2.3066591695 -1.3252775206 1.2709543296