Gaussian 16 GINC-CIBELES2-098 LAMSABHI Optimization 9Agua-BF3 CONF116 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:.9422,-2.0677,-.7686;.4727,-3.134,-.017;2.1139,-1.5677,-.2005;1.1623,-2.4393,-2.0866;-.125,-1.0016,-.7802;-.3281,-.5703,.1535;.0853,-.2354,-1.4274;-.8301,2.419,-1.6962;2.7801,.9062,-.3878;1.6216,-1.5082,2.8547;.4836,.9476,-2.2957;1.2818,1.2839,-1.8084;-.5455,.0663,1.4312;-1.5234,.1418,1.6265;.7974,.6502,-3.1571;-.1369,-.5232,2.1119;2.4745,1.7584,-.7157;1.8801,2.0912,-.0106;-1.281,3.009,-1.0761;-.7219,2.9657,-.2782;.699,-1.6374,3.1005;.4692,-2.4817,2.6967;-3.1215,.3754,1.7973;-3.3373,.8718,.969;-3.5345,-.4861,1.6819;-3.5926,1.713,-.478;-4.2242,2.4136,-.2907;-2.7537,2.1836,-.6921;.5077,2.5266,1.0359;.144,1.6484,1.2879;.6241,3.0148,1.8569; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212116/Gau-4995.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212116/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF116 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 20 21 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 30 23 21 18 29 20 28 29 22 24 25 26 27 28 30 31 1.3865 1.3949 1.387 1.5085 1.0484 1.0248 1.4439 1.5205 0.9674 0.9629 0.9635 0.9939 0.9638 1.6856 1.0001 0.9888 1.7318 1.6241 1.7082 0.9804 1.7799 0.9752 1.7313 1.8525 0.9637 0.9895 0.9623 1.6931 0.9617 0.9854 0.9834 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 24 24 27 18 18 18 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 28 28 16 22 22 24 25 25 27 28 28 20 30 31 30 31 31 109.8375 111.2694 107.9482 110.4714 110.1264 107.1188 114.8932 112.8368 107.1327 101.166 110.8286 106.3266 110.69 106.5045 105.6439 108.3367 109.6642 115.9151 101.3203 104.355 97.6334 103.3064 104.3529 106.5645 103.498 103.8223 102.2561 101.4582 106.3136 104.7824 107.1339 107.1343 104.6831 98.7835 102.5561 122.1759 98.5119 124.4195 106.2076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 23 19 13 5 5 11 13 13 17 19 23 19 13 6 7 12 14 16 18 20 24 28 30 6 7 12 14 16 18 20 24 28 30 13 11 17 23 21 29 29 26 26 29 13 11 17 23 21 29 29 26 26 29 8 9 1 8 1 1 1 1 1 8 8 9 1 8 1 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1832 173.5725 173.5074 171.877 171.1388 166.8959 176.4842 179.9873 170.2724 182.7501 181.619 189.2262 180.0475 178.2621 190.2002 175.745 181.9113 180.2694 183.0325 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 8 8 8 28 28 28 14 14 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 20 31 18 20 31 18 20 31 20 30 31 20 30 31 24 27 24 27 18 30 31 18 30 31 27 28 27 28 65.2215 -171.5626 -54.6871 68.5288 -174.861 -51.645 -64.5473 47.3002 60.9929 172.8405 -134.2619 -16.0648 107.1962 100.693 -141.1098 -17.8489 33.7563 -71.6441 -81.3829 173.2167 68.5696 -38.0689 -173.1785 80.1829 -45.5842 -152.2228 -54.8955 53.8 -172.6285 -63.9331 58.933 167.6284 -36.0763 63.4315 -166.8815 -153.6957 -54.1879 75.4991 80.7801 -179.7122 -50.0252 -131.6165 -31.984 87.418 -30.1195 69.513 -171.085 96.2837 -150.0966 -12.6257 100.994 25.9274 -77.3579 165.7293 132.476 29.1908 -87.722 -140.4025 -28.6096 109.7644 -138.4426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1063.9949689519 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= 1.06D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 35 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00155 0.00251 0.00266 0.00326 0.00373 0.00387 0.00612 0.00798 0.00890 0.00930 0.01033 0.01083 0.01343 0.01574 0.01634 0.01739 0.01853 0.02105 0.02552 0.02922 0.03193 0.03353 0.03620 0.03894 0.03935 0.04171 0.04283 0.04629 0.04824 0.05118 0.05266 0.05446 0.05625 0.05820 0.06186 0.06222 0.06434 0.06701 0.06836 0.07364 0.07584 0.07623 0.07881 0.08065 0.08260 0.08572 0.08658 0.08895 0.09435 0.09795 0.10181 0.10489 0.10882 0.11655 0.11971 0.12310 0.13125 0.14102 0.16016 0.19848 0.24486 0.25177 0.27799 0.30841 0.35391 0.37951 0.42144 0.44250 0.46313 0.47146 0.47630 0.48132 0.48366 0.49434 0.49792 0.50268 0.51585 0.52625 0.53879 0.54526 0.54805 0.54851 0.54970 0.55011 0.55098 0.56505 -3.65200072e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65950 2.67039 2.62984 2.83660 1.95865 1.91776 2.83144 2.98398 1.84291 1.83314 1.82486 1.87148 1.82534 3.31246 1.87414 1.86189 3.33385 3.22896 3.34906 1.85370 3.43206 1.84957 3.29686 3.47455 1.83451 1.86594 1.82410 3.29812 1.82356 1.86682 1.85940 1.82329 1.90446 1.94461 1.87593 1.92642 1.92454 1.88728 1.99112 1.98528 1.89020 1.71291 2.00764 1.86664 1.92721 1.81600 1.77811 1.88324 1.96859 2.07878 1.66692 1.81733 1.70640 1.80286 1.88830 1.88448 1.96928 1.83377 1.67866 1.79931 1.90519 1.83769 1.94003 1.89353 1.83943 1.63850 1.82601 2.15723 1.74230 2.17849 1.85880 3.16838 3.03338 2.92676 3.03347 2.89148 2.99756 2.92077 3.08793 3.10231 2.92509 3.18840 3.20439 3.38144 3.15220 3.16657 3.27977 3.10927 3.18995 3.15412 3.21831 1.03755 -3.06539 -1.03657 1.14367 3.13890 -0.96404 -0.91600 1.04454 1.26831 -3.05434 -2.47630 -0.45880 1.70423 1.59125 -2.67443 -0.51140 0.48110 -1.33881 -1.56525 2.89802 1.90183 0.03355 -2.38244 2.03247 0.03320 -1.83507 -1.06734 0.86735 -3.06337 -1.12867 0.86727 2.80197 -0.51174 1.13830 -2.85529 -2.53726 -0.88722 1.40238 1.44451 3.09455 -0.89904 -2.12484 -0.37342 1.75804 -0.45162 1.29980 -2.85192 1.48620 -2.71044 -0.44723 1.63931 0.49215 -1.33816 2.87644 2.43392 0.60361 -1.46498 -2.28243 -0.27637 2.01248 -2.26465 -0.00002 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00004 -0.00000 -0.00002 -0.00005 -0.00010 -0.00005 0.00011 0.00003 0.00005 -0.00028 0.00003 -0.00007 0.00000 0.00005 -0.00016 -0.00033 0.00020 0.00002 -0.00004 -0.00015 0.00005 -0.00006 -0.00007 -0.00006 0.00009 -0.00008 0.00008 -0.00009 0.00008 -0.00009 -0.00000 -0.00000 -0.00017 -0.00017 -0.00008 -0.00008 0.00001 0.00004 0.00004 0.00013 0.00002 0.00004 -0.00001 0.00001 0.00020 0.00020 0.00027 0.00027 0.00017 0.00017 0.00001 0.00002 -0.00005 -0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00010 -0.00005 -0.00005 -0.00011 0.00004 0.00004 -0.00002 0.00002 0.00003 -0.00006 -0.00002 -0.00001 -0.00010 -0.00000 -0.00004 0.00007 0.00003 0.00019 0.00015 0.00024 0.00012 0.00007 0.00017 -0.00009 -0.00002 -0.00006 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00007 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00025 -0.00002 -0.00000 -0.00002 0.00013 -0.00001 -0.00002 0.00006 0.00000 -0.00017 -0.00004 -0.00001 -0.00000 -0.00000 -0.00004 -0.00001 0.00001 -0.00000 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-0.00009 -0.00005 -0.00010 -0.00005 2.65948 2.67039 2.62983 2.83663 1.95866 1.91778 2.83141 2.98391 1.84291 1.83313 1.82486 1.87147 1.82534 3.31271 1.87412 1.86189 3.33383 3.22909 3.34905 1.85368 3.43212 1.84958 3.29668 3.47451 1.83450 1.86594 1.82410 3.29807 1.82354 1.86683 1.85940 1.82329 1.90445 1.94461 1.87594 1.92641 1.92457 1.88726 1.99110 1.98525 1.89022 1.71291 2.00762 1.86662 1.92723 1.81610 1.77805 1.88320 1.96850 2.07887 1.66682 1.81731 1.70641 1.80284 1.88823 1.88447 1.96949 1.83376 1.67856 1.79930 1.90522 1.83767 1.93998 1.89360 1.83947 1.63846 1.82605 2.15731 1.74221 2.17851 1.85875 3.16831 3.03331 2.92686 3.03354 2.89144 2.99743 2.92081 3.08786 3.10236 2.92529 3.18830 3.20420 3.38160 3.15221 3.16682 3.27962 3.10937 3.19007 3.15422 3.21835 1.03754 -3.06543 -1.03659 1.14362 3.13889 -0.96408 -0.91599 1.04450 1.26828 -3.05442 -2.47640 -0.45889 1.70428 1.59117 -2.67450 -0.51134 0.48110 -1.33879 -1.56524 2.89805 1.90195 0.03371 -2.38232 2.03262 0.03330 -1.83494 -1.06728 0.86741 -3.06340 -1.12871 0.86725 2.80194 -0.51174 1.13827 -2.85534 -2.53724 -0.88723 1.40234 1.44464 3.09465 -0.89897 -2.12481 -0.37348 1.75796 -0.45167 1.29966 -2.85209 1.48618 -2.71042 -0.44720 1.63938 0.49230 -1.33804 2.87671 2.43398 0.60364 -1.46479 -2.28252 -0.27642 2.01238 -2.26471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000881 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.552439e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 20 21 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 30 23 21 18 29 20 28 29 22 24 25 26 27 28 30 31 1.4073 1.4131 1.3917 1.5011 1.0365 1.0148 1.4983 1.5791 0.9752 0.9701 0.9657 0.9903 0.9659 1.7529 0.9918 0.9853 1.7642 1.7087 1.7722 0.9809 1.8162 0.9788 1.7446 1.8387 0.9708 0.9874 0.9653 1.7453 0.965 0.9879 0.984 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 24 24 27 18 18 18 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 28 28 16 22 22 24 25 25 27 28 28 20 30 31 30 31 31 109.1175 111.418 107.4828 110.3756 110.2681 108.1331 114.083 113.748 108.3006 98.1424 115.0294 106.9504 110.4211 104.0491 101.8782 107.9016 112.792 119.1053 95.5074 104.1253 97.7692 103.2961 108.1916 107.973 112.8315 105.0675 96.18 103.0926 109.1596 105.2919 111.1553 108.4915 105.3914 93.879 104.6228 123.6 99.8266 124.8185 106.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 13 17 19 23 19 13 5 5 11 13 13 17 19 23 19 6 7 12 14 16 18 20 24 28 30 6 7 12 14 16 18 20 24 28 13 11 17 23 21 29 29 26 26 29 13 11 17 23 21 29 29 26 26 8 9 1 8 1 1 1 1 1 8 8 9 1 8 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7999 167.6911 173.8049 165.6694 171.7473 167.348 176.9255 177.7494 167.5956 182.6817 183.5983 193.7421 180.6078 181.4314 187.9168 178.1481 182.7708 180.7179 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 8 8 8 28 28 28 14 14 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 20 31 18 20 31 18 20 31 20 30 31 20 30 31 24 27 24 27 18 30 31 18 30 31 27 28 27 59.4475 -175.6341 -59.3911 65.5273 179.846 -55.2356 -52.483 59.8477 72.6686 -175.0006 -141.8814 -26.2872 97.6454 91.1722 -153.2336 -29.301 27.5652 -76.7084 -89.6822 166.0443 108.9666 1.9224 -136.504 116.4518 1.9022 -105.142 -61.1544 49.6955 -175.518 -64.6682 49.6912 160.541 -29.3208 65.2196 -163.5963 -145.3742 -50.8338 80.3503 82.7643 177.3047 -51.5112 -121.7445 -21.3956 100.7283 -25.8757 74.4733 -163.4029 85.153 -155.2969 -25.6246 93.9255 28.1983 -76.6707 164.8076 139.4534 34.5844 -83.9373 -130.7734 -15.835 115.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0324730545 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:.9422,-2.0677,-.7686;.4727,-3.134,-.017;2.1139,-1.5677,-.2005;1.1623,-2.4393,-2.0866;-.125,-1.0016,-.7802;-.3281,-.5703,.1535;.0853,-.2353,-1.4274;-.8301,2.419,-1.6962;2.7801,.9062,-.3878;1.6216,-1.5082,2.8547;.4836,.9476,-2.2957;1.2818,1.2839,-1.8084;-.5455,.0663,1.4312;-1.5234,.1418,1.6265;.7974,.6502,-3.1571;-.1369,-.5232,2.1119;2.4745,1.7584,-.7157;1.8801,2.0912,-.0106;-1.281,3.009,-1.0761;-.7219,2.9657,-.2782;.699,-1.6374,3.1005;.4692,-2.4818,2.6967;-3.1215,.3754,1.7973;-3.3373,.8718,.969;-3.5345,-.4861,1.6819;-3.5926,1.713,-.478;-4.2242,2.4136,-.2907;-2.7537,2.1836,-.6921;.5077,2.5266,1.0359;.144,1.6484,1.2879;.6241,3.0148,1.8569; 0.000000 1.386520 0.000000 1.394852 2.276107 0.000000 1.386991 2.289409 2.285301 0.000000 1.508471 2.342426 2.380988 2.330439 0.000000 2.169331 2.691302 2.661453 3.276100 1.048397 0.000000 2.127378 3.246814 2.719485 2.540117 1.024831 1.668065 0.000000 4.912391 5.945865 5.176633 5.265510 3.610661 3.550989 2.820581 0.000000 3.516717 4.667503 2.568882 4.086115 3.497704 3.483444 3.105871 4.127260 0.000000 3.728668 3.494296 3.095221 5.049218 4.064436 3.460780 4.724055 6.491830 4.205387 0.000000 3.410903 4.674662 3.657079 3.460616 2.542961 2.993602 1.520518 2.061582 2.985983 5.818282 0.000000 3.525552 4.835486 3.377700 3.735528 2.874034 3.143116 1.971057 2.400292 2.098964 5.445675 0.993879 0.000000 3.406740 3.657333 3.521999 4.644294 2.491457 1.443900 2.942824 3.923851 3.882507 3.033387 3.965495 3.913620 0.000000 4.086228 4.173334 4.414765 5.259504 3.009154 2.026187 3.472210 4.087357 4.812714 3.757893 4.478925 4.579544 1.000098 0.000000 3.621123 4.928067 3.923419 3.290031 3.037897 3.703568 2.069545 2.812733 3.415545 6.440432 0.963788 1.566917 4.816228 5.341048 0.000000 3.441942 3.423514 3.391789 4.794457 2.931383 1.968181 3.557875 4.861885 4.098848 2.148101 4.687705 4.543853 0.988785 1.612482 5.478238 0.000000 4.121797 5.332054 3.384949 4.606713 3.791960 3.746012 3.192117 3.509679 0.962864 4.913800 2.667817 1.685634 4.073353 4.907350 3.162415 4.474336 0.000000 4.330144 5.411426 3.671207 5.034930 3.765379 3.462144 3.262110 3.208396 1.535067 4.607803 2.911978 2.059524 3.473059 4.250155 3.626150 3.925265 0.980422 0.000000 5.550622 6.475636 5.765198 6.056000 4.184348 3.902729 3.537757 0.967441 4.624744 6.654351 2.974971 3.174977 3.935303 3.947561 3.770151 4.893636 3.974596 3.459789 0.000000 5.323986 6.221150 5.347842 6.002953 4.043298 3.584016 3.495581 1.523587 4.064210 5.943286 3.097779 3.030686 3.370443 3.499277 3.994712 4.269300 3.444673 2.758034 0.975232 0.000000 3.900572 3.465576 3.592189 5.269176 4.017867 3.298230 4.779601 6.465370 4.792659 0.963474 5.987313 5.742053 2.690361 3.205841 6.663354 1.708151 5.408065 4.997622 6.553865 5.884185 0.000000 3.521849 2.791002 3.454623 4.833443 3.825262 3.279768 4.711887 6.708422 5.131550 1.516829 6.056783 5.927579 3.020536 3.463936 6.647047 2.132022 5.800347 5.498313 6.888032 6.320113 0.963747 0.000000 5.391330 5.341053 5.930991 6.431112 4.185573 3.376356 4.588622 4.650975 6.315558 5.211804 5.484254 5.763363 2.620244 1.624120 6.322920 3.132774 6.288320 5.588247 4.310397 4.095838 4.510673 4.676077 0.000000 5.474813 5.615623 6.085564 6.367639 4.109515 3.435103 4.322309 3.972786 6.266177 5.814660 5.026226 5.405566 2.942211 2.062843 5.845416 3.673463 6.115596 5.446772 3.602504 3.574963 5.208744 5.359162 0.989480 0.000000 5.342974 5.094711 6.051286 6.330669 4.237054 3.553071 4.778464 5.212029 6.789508 5.385658 5.832855 6.205865 3.049986 2.107585 6.593360 3.424900 6.847932 6.230965 4.990032 4.865005 4.610921 4.587186 0.962340 1.546313 0.000000 5.911171 6.342949 6.588132 6.514496 4.414129 4.033511 4.268957 3.100616 6.424224 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3.667245 3.318836 1.731762 2.272622 4.602303 2.339533 3.075314 2.212711 3.077393 2.222150 3.793413 4.375895 3.541724 3.581099 4.271188 4.133367 4.707304 3.550154 0.983362 0.000000 5.729370 6.429805 5.239394 6.751916 4.862813 4.081782 4.651914 3.885126 3.759405 4.737861 4.640802 4.106466 3.200417 3.594276 5.546285 3.627807 3.408933 2.432727 3.497410 2.524445 4.816095 5.562446 4.582506 4.590546 5.438819 4.992652 5.336593 4.312502 0.962262 1.556014 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 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3.150033 0.000000 7.158106 7.653184 7.618941 7.873857 5.678248 5.164827 5.412755 3.768062 7.101540 7.984926 5.363058 5.874112 4.809863 4.143589 6.025296 5.687070 6.772034 6.120563 3.150687 3.579925 7.395152 7.587063 3.217270 2.278785 3.704500 0.964985 0.000000 5.845523 6.516924 6.230763 6.524445 4.381538 3.953012 3.986208 2.248803 5.617125 7.091172 3.834159 4.320705 3.843862 3.430731 4.542555 4.806892 5.276802 4.695509 1.744621 2.248434 6.551396 6.622343 3.164433 2.261770 3.708848 0.987880 1.553425 0.000000 4.742862 5.467730 4.238649 5.796288 3.959196 3.285092 3.738889 3.051814 3.134131 4.868754 3.758623 3.319149 2.731635 3.250050 4.687103 3.365952 2.784968 1.816166 2.801553 1.838654 4.833148 5.026656 4.448281 4.309347 5.231275 4.487485 4.916781 3.742290 0.000000 4.187001 4.733812 3.852999 5.357947 3.367459 2.538817 3.373014 3.254003 3.214273 4.098730 3.793564 3.500358 1.764200 2.334857 4.749345 2.402947 3.143283 2.273523 3.088175 2.228528 3.954173 4.179990 3.694957 3.711072 4.428274 4.223639 4.753517 3.630300 0.983953 0.000000 5.523964 6.132906 4.912566 6.640377 4.824884 4.073506 4.679047 3.895717 3.812148 5.004062 4.708907 4.222538 3.256956 3.708784 5.626114 3.741736 3.458027 2.483710 3.492775 2.517422 5.090957 5.431862 4.811951 4.750270 5.665764 5.018862 5.310466 4.332727 0.964843 1.561533 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:-2.2587,-.0928,-.7285;-2.7559,1.2229,-.7783;-2.4816,-.6231,.5623;-2.8559,-.8986,-1.6932;-.7872,-.03,-1.0179;-.2495,.5534,-.3509;-.3427,-.9405,-1.0751;2.1339,-1.9688,-.4523;-1.3137,-1.9305,1.3814;-2.0892,2.7202,2.1785;.3536,-2.3537,-.9674;.0158,-2.6086,-.0721;.466,1.3912,.6646;1.1844,1.9208,.2321;.0297,-3.0173,-1.5901;-.2225,2.0192,.9845;-.5569,-2.5034,1.5813;.1272,-1.887,1.9196;2.9059,-1.6401,.0447;2.5114,-1.2966,.8719;-1.726,2.902,1.3024;-2.2787,2.3914,.6891;2.5062,2.6716,-.5481;3.0451,1.906,-.8618;2.194,3.1088,-1.3501;3.9293,.4799,-1.3417;4.8608,.5498,-1.0997;3.5826,-.2907,-.8299;1.425,-.6494,2.2067;1.0909,.1667,1.7703;1.7275,-.3867,3.0844; 0.5226881 0.3460884 0.2854430 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.79290511e+00 8.21240641e-01 1.67705631e+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 -0.005816006 0.006323806 0.000371864 -0.004364488 -0.007419422 0.006037536 0.007973764 0.004975270 0.003751857 0.001910569 -0.002428280 -0.009516124 -0.000823181 0.001049840 -0.000191111 0.001204087 -0.001758696 -0.002481940 0.000004993 -0.002852386 0.001375962 0.002759905 -0.003225846 -0.002753840 0.001872934 -0.003760914 0.000849722 0.003588548 0.000809913 -0.000224971 -0.001849759 0.003601866 -0.000300739 -0.000186473 -0.000003940 -0.000526553 -0.000447177 0.000962257 0.002333939 0.002344917 -0.000198166 -0.000086879 0.000308775 -0.000372116 -0.002270506 -0.000724208 0.000821793 -0.000492056 0.001276212 0.002071321 -0.001474597 -0.001976677 0.001154801 0.001532576 -0.002466740 0.001768314 -0.000386873 0.002433292 -0.000071427 0.002450216 -0.000956645 0.000823856 0.001906559 -0.001264391 -0.003251548 -0.000963117 -0.001020137 0.001237891 0.002012234 -0.000148922 0.000619319 -0.000888978 -0.001822282 -0.003027106 0.000411965 -0.000286383 -0.002275759 -0.000563127 -0.003103794 0.002386445 0.000266688 0.001815252 0.001175569 -0.000752478 0.000469067 0.001538039 -0.002402786 -0.001070608 -0.002381262 0.000797607 0.000365554 0.001706565 0.002177946 0.009516124 0.002599575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04024319432 -1013.04024352934 -0.000000335020 -1013.04024352956 -0.000000000217 -1013.04024353341 -0.000000003850 -1013.04024353345 -0.000000000042 -1013.04024353 5 1.009739356115e+03 -4.532558726807e+03 1.443645162755e+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) PT31357.500S Fri Sep 30 00:15:17 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 0.968095 -0.422680 -0.419140 -0.417384 -0.941549 0.606770 0.576648 0.325203 0.294082 0.304056 -0.786580 0.417317 -1.057629 0.541207 0.352373 0.517572 -0.646014 0.381164 -0.676789 0.355563 -0.593473 0.306958 -0.755083 0.445788 0.313944 -0.765861 0.323908 0.431402 -0.747965 0.412445 0.355653 -0.00000 -24.65692 -24.65433 -24.65155 -19.16926 -19.14159 -19.13521 -19.13238 -19.13136 -19.12472 -19.12267 -19.12237 -19.11719 -6.87430 -1.21213 -1.16899 -1.16641 -1.06936 -1.03180 -1.03068 -1.02216 -1.01874 -1.01297 -1.00773 -1.00182 -0.99686 -0.59727 -0.58596 -0.55288 -0.55056 -0.54452 -0.54199 -0.53945 -0.53209 -0.53008 -0.52573 -0.52336 -0.51231 -0.50376 -0.44826 -0.44125 -0.43306 -0.42590 -0.42554 -0.41599 -0.41054 -0.40314 -0.40113 -0.39954 -0.38994 -0.38651 -0.38032 -0.37738 -0.36647 -0.34306 -0.33745 -0.33219 -0.32952 -0.32460 -0.32359 -0.32342 -0.31871 -0.00529 0.01921 0.02176 0.02993 0.05115 0.05835 0.06472 0.07943 0.08847 0.10116 0.10914 0.11484 0.11951 0.12430 0.12579 0.13968 0.14453 0.15045 0.15180 0.16369 0.16697 0.17089 0.17579 0.18203 0.18355 0.18801 0.19448 0.20028 0.20039 0.20976 0.21348 0.21854 0.22010 0.23104 0.23662 0.23959 0.24535 0.24880 0.25005 0.26136 0.26330 0.26628 0.27291 0.27604 0.27881 0.28026 0.28317 0.28617 0.28791 0.29093 0.29624 0.30344 0.30689 0.31353 0.31970 0.33320 0.33881 0.34487 0.35489 0.35966 0.36547 0.38094 0.39092 0.39865 0.42375 0.42725 0.44609 0.46071 0.46530 0.48064 0.49239 0.49831 0.50496 0.51379 0.52255 0.52354 0.53375 0.53965 0.54980 0.56013 0.56866 0.57827 0.58028 0.59334 0.61096 0.61417 0.62852 0.63193 0.63534 0.65269 0.65390 0.66875 0.69808 0.70673 0.72574 0.78030 0.92658 0.93822 0.94786 0.94865 0.96441 0.97157 0.97439 0.98609 0.99480 1.01075 1.01631 1.02623 1.03886 1.04325 1.04901 1.05702 1.07941 1.08013 1.09389 1.09636 1.09928 1.10636 1.10885 1.11784 1.12526 1.13567 1.16762 1.18844 1.20326 1.22996 1.24855 1.25643 1.26011 1.27417 1.28256 1.30317 1.30900 1.31201 1.32711 1.32813 1.33223 1.34094 1.35480 1.35759 1.36611 1.37245 1.37889 1.38446 1.38753 1.39635 1.40377 1.41846 1.42368 1.43431 1.44366 1.44568 1.45407 1.46372 1.47939 1.48300 1.49741 1.51982 1.54279 1.54534 1.55211 1.58484 1.58838 1.59444 1.61536 1.62167 1.63568 1.64685 1.66096 1.67115 1.71402 1.72469 1.73374 1.74454 1.76955 1.77079 1.77744 1.81271 1.82418 1.88793 1.89914 1.97766 1.99692 2.01827 2.02153 2.02536 2.03973 2.05353 2.05587 2.07532 2.19138 2.19417 2.23757 2.25799 2.27504 2.27906 2.30412 2.31388 2.32310 2.34627 2.37045 2.39302 2.40608 2.41469 2.45654 2.46808 2.56053 2.57054 2.59539 2.62153 2.64469 2.67074 2.68149 2.69553 2.71886 2.73675 2.74017 2.77593 2.79785 2.80742 2.83302 2.86167 2.88820 2.94897 3.07670 3.08456 3.08546 3.09116 3.10244 3.10708 3.11169 3.12093 3.13455 3.15145 3.15546 3.15974 3.16915 3.17936 3.19274 3.20716 3.23565 3.26567 3.29478 3.30033 3.31302 3.32010 3.32722 3.33375 3.35110 3.39296 3.45233 3.63205 3.67129 3.68846 3.69879 3.70902 3.73490 3.74036 3.74630 3.77074 3.79463 3.79545 3.81748 3.82661 3.83049 3.83276 3.87950 3.88574 3.89641 3.90464 3.91316 3.91428 3.92990 3.94805 3.95314 3.96356 3.97394 3.98301 4.08204 4.23917 4.25157 4.39306 4.63538 4.64701 4.98963 4.99609 5.00392 5.02583 5.03064 5.03692 5.05353 5.09085 5.13697 5.37885 5.38940 5.39725 5.41252 5.43485 5.44451 5.45148 5.50076 5.54189 5.62078 5.65278 5.65727 5.66343 5.66627 5.69023 5.71159 5.72150 5.77073 6.30049 6.31945 6.34521 6.39715 6.41138 6.44751 6.46826 6.61657 6.62204 14.54880 49.87745 49.88180 49.89089 49.89427 49.91972 49.92343 49.94204 49.95754 49.98018 66.82205 66.83373 66.84173 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 0.975102 -0.430251 -0.422351 -0.402353 -0.899482 0.603023 0.573722 0.348176 0.298040 0.318754 -0.757020 0.379633 -0.987129 0.517255 0.357987 0.487269 -0.653374 0.375511 -0.711103 0.360492 -0.656137 0.324206 -0.743680 0.431365 0.312409 -0.762838 0.322751 0.426268 -0.736132 0.391316 0.358571 -0.00000 1.78325338e+00 5.41348672e-01 1.31556106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5326 1.3760 3.3438 5.7982 -97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214 -10.3798 -2.7296 13.1094 1.4973 -5.3621 9.1214 73.4149 -22.5978 51.9058 -12.9150 33.1925 40.9408 13.6438 23.8339 -50.5455 -21.6590 -2246.7142 -1615.9352 -643.1072 55.2949 -97.8397 34.4295 68.2451 46.9204 66.4064 -769.3744 -550.3724 -329.7753 -1.6657 -46.8068 -33.6929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0402435 7.157E-9 7.651E-6 -0.8078432,-8.95935,9.7671932,2.4751389,6.3726508,2.7490795 C01 [X(B1F3H18O9)] -0.7433416 1.6933282 1.3356028 0.000009441 -0.000007373 0.000010427 0.000008189 0.000011025 -0.000019825 0.000001121 -0.000001440 -0.000005681 0.000000722 0.000004022 -0.000004715 -0.000014587 -0.000011801 -0.000009691 0.000003735 0.000007314 0.000018900 0.000000382 0.000022977 -0.000016946 -0.000010349 0.000001604 0.000006241 -0.000005601 0.000007851 -0.000003752 0.000005274 -0.000003311 -0.000001237 0.000002060 -0.000002917 0.000011491 -0.000010055 -0.000005171 -0.000012333 0.000010362 -0.000009602 -0.000017361 0.000006185 0.000001118 0.000005511 -0.000002147 0.000002531 -0.000002166 -0.000006107 0.000001040 0.000004038 -0.000001292 0.000008643 0.000014537 0.000008684 -0.000002304 -0.000008309 -0.000006840 0.000004478 0.000006202 -0.000003505 -0.000000564 -0.000001729 0.000004945 -0.000001024 -0.000002906 0.000005808 -0.000000333 -0.000002796 0.000002435 -0.000005044 0.000007205 -0.000009969 -0.000004143 -0.000001875 0.000002576 -0.000001664 0.000000538 0.000004403 0.000006525 0.000005065 -0.000001851 -0.000015074 0.000010041 0.000002612 -0.000004428 0.000001779 0.000005978 0.000002813 0.000003077 -0.000004466 -0.000000909 0.000001123 -0.000008143 -0.000004839 0.000005149 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:1.1883,-1.9229,-.62;.8888,-2.9325,.3136;2.3084,-1.1905,-.1664;1.4359,-2.4549,-1.8819;-.0131,-1.0283,-.7177;-.2823,-.5823,.1783;.074,-.3023,-1.4215;-.8004,2.2936,-1.6961;2.5724,.6853,-.5614;1.3822,-1.6857,3.417;.3144,.9268,-2.3832;1.1646,1.2483,-1.99;-.5978,.0458,1.5016;-1.5792,.1009,1.6332;.4989,.6962,-3.3029;-.2392,-.5926,2.1608;2.4311,1.606,-.8321;1.8627,1.9789,-.1249;-1.2066,2.9458,-1.0956;-.6344,2.9085,-.3024;.5593,-1.9445,2.9829;.8349,-2.4092,2.1763;-3.2721,.3161,1.7188;-3.4604,.9142,.956;-3.7087,-.5172,1.5028;-3.6707,1.9934,-.3994;-4.2081,2.7571,-.1564;-2.788,2.3618,-.6465;.5546,2.4775,1.0322;.1604,1.6307,1.3413;.714,3.0097,1.821; Gaussian 16 GINC-CIBELES2-098 LAMSABHI Optimization 9Agua-BF3 CONF116 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:1.1883,-1.9229,-.62;.8888,-2.9325,.3136;2.3084,-1.1905,-.1664;1.4359,-2.4549,-1.8819;-.0131,-1.0283,-.7177;-.2823,-.5823,.1783;.074,-.3023,-1.4215;-.8004,2.2936,-1.6961;2.5724,.6853,-.5614;1.3822,-1.6857,3.417;.3144,.9268,-2.3832;1.1646,1.2483,-1.99;-.5978,.0458,1.5016;-1.5792,.1009,1.6332;.4989,.6962,-3.3029;-.2392,-.5926,2.1608;2.4311,1.606,-.8321;1.8627,1.9789,-.1249;-1.2066,2.9458,-1.0956;-.6344,2.9085,-.3024;.5593,-1.9445,2.9829;.8349,-2.4092,2.1763;-3.2721,.3161,1.7188;-3.4604,.9142,.956;-3.7087,-.5172,1.5028;-3.6707,1.9934,-.3994;-4.2081,2.7571,-.1564;-2.788,2.3618,-.6465;.5546,2.4775,1.0322;.1604,1.6307,1.3413;.714,3.0097,1.821; Optimization 9Agua-BF3 CONF116 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/CONF116/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 20 21 23 23 24 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 30 23 21 18 29 20 28 29 22 24 25 26 27 28 30 31 1.4073 1.4131 1.3917 1.5011 1.0365 1.0148 1.4983 1.5791 0.9752 0.9701 0.9657 0.9903 0.9659 1.7529 0.9918 0.9853 1.7642 1.7087 1.7722 0.9809 1.8162 0.9788 1.7446 1.8387 0.9708 0.9874 0.9653 1.7453 0.965 0.9879 0.984 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 24 24 27 18 18 18 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 28 28 16 22 22 24 25 25 27 28 28 20 30 31 30 31 31 109.1175 111.418 107.4828 110.3756 110.2681 108.1331 114.083 113.748 108.3006 98.1424 115.0294 106.9504 110.4211 104.0491 101.8782 107.9016 112.792 119.1053 95.5074 104.1253 97.7692 103.2961 108.1916 107.973 112.8315 105.0675 96.18 103.0926 109.1596 105.2919 111.1553 108.4915 105.3914 93.879 104.6228 123.6 99.8266 124.8185 106.5011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 23 19 13 5 5 11 13 13 17 19 23 19 13 6 7 12 14 16 18 20 24 28 30 6 7 12 14 16 18 20 24 28 30 13 11 17 23 21 29 29 26 26 29 13 11 17 23 21 29 29 26 26 29 8 9 1 8 1 1 1 1 1 8 8 9 1 8 1 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7999 167.6911 173.8049 165.6694 171.7473 167.348 176.9255 177.7494 167.5956 182.6817 183.5983 193.7421 180.6078 181.4314 187.9168 178.1481 182.7708 180.7179 184.3957 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 8 8 8 28 28 28 14 14 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 20 31 18 20 31 18 20 31 20 30 31 20 30 31 24 27 24 27 18 30 31 18 30 31 27 28 27 28 59.4475 -175.6341 -59.3911 65.5273 179.846 -55.2356 -52.483 59.8477 72.6686 -175.0006 -141.8814 -26.2872 97.6454 91.1722 -153.2336 -29.301 27.5652 -76.7084 -89.6822 166.0443 108.9666 1.9224 -136.504 116.4518 1.9022 -105.142 -61.1544 49.6955 -175.518 -64.6682 49.6912 160.541 -29.3208 65.2196 -163.5963 -145.3742 -50.8338 80.3503 82.7643 177.3047 -51.5112 -121.7445 -21.3956 100.7283 -25.8757 74.4733 -163.4029 85.153 -155.2969 -25.6246 93.9255 28.1983 -76.6707 164.8076 139.4534 34.5844 -83.9373 -130.7734 -15.835 115.3065 -129.7551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00092 0.00133 0.00163 0.00181 0.00235 0.00260 0.00277 0.00353 0.00389 0.00459 0.00511 0.00539 0.00613 0.00660 0.00692 0.00789 0.00856 0.00901 0.00941 0.00984 0.01017 0.01077 0.01219 0.01240 0.01286 0.01334 0.01388 0.01460 0.01544 0.01557 0.01726 0.01761 0.01848 0.01888 0.01924 0.01995 0.02095 0.02194 0.02289 0.02497 0.02661 0.02812 0.03158 0.03269 0.03441 0.03994 0.04279 0.04695 0.05409 0.05741 0.05846 0.06487 0.06655 0.07068 0.07236 0.08243 0.09205 0.09950 0.11564 0.13495 0.15484 0.19025 0.20969 0.28525 0.29113 0.33143 0.34575 0.36828 0.39378 0.42093 0.42371 0.43347 0.43798 0.44761 0.45253 0.46346 0.46429 0.47394 0.49657 0.50175 0.51355 0.52495 0.52637 0.52672 0.52697 0.52854 Angle between quadratic step and forces= 70.92 degrees. 1 2 0.00049688 0.00000027 0.00000023 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65950 2.67039 2.62984 2.83660 1.95865 1.91776 2.83144 2.98398 1.84291 1.83314 1.82486 1.87148 1.82534 3.31246 1.87414 1.86189 3.33385 3.22896 3.34906 1.85370 3.43206 1.84957 3.29686 3.47455 1.83451 1.86594 1.82410 3.29812 1.82356 1.86682 1.85940 1.82329 1.90446 1.94461 1.87593 1.92642 1.92454 1.88728 1.99112 1.98528 1.89020 1.71291 2.00764 1.86664 1.92721 1.81600 1.77811 1.88324 1.96859 2.07878 1.66692 1.81733 1.70640 1.80286 1.88830 1.88448 1.96928 1.83377 1.67866 1.79931 1.90519 1.83769 1.94003 1.89353 1.83943 1.63850 1.82601 2.15723 1.74230 2.17849 1.85880 3.16838 3.03338 2.92676 3.03347 2.89148 2.99756 2.92077 3.08793 3.10231 2.92509 3.18840 3.20439 3.38144 3.15220 3.16657 3.27977 3.10927 3.18995 3.15412 3.21831 1.03755 -3.06539 -1.03657 1.14367 3.13890 -0.96404 -0.91600 1.04454 1.26831 -3.05434 -2.47630 -0.45880 1.70423 1.59125 -2.67443 -0.51140 0.48110 -1.33881 -1.56525 2.89802 1.90183 0.03355 -2.38244 2.03247 0.03320 -1.83507 -1.06734 0.86735 -3.06337 -1.12867 0.86727 2.80197 -0.51174 1.13830 -2.85529 -2.53726 -0.88722 1.40238 1.44451 3.09455 -0.89904 -2.12484 -0.37342 1.75804 -0.45162 1.29980 -2.85192 1.48620 -2.71044 -0.44723 1.63931 0.49215 -1.33816 2.87644 2.43392 0.60361 -1.46498 -2.28243 -0.27637 2.01248 -2.26465 -0.00002 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00003 0.00003 0.00011 0.00013 -0.00038 -0.00055 -0.00003 -0.00000 0.00000 -0.00008 0.00001 0.00093 0.00000 -0.00001 -0.00013 0.00006 0.00003 -0.00007 0.00060 0.00002 -0.00031 -0.00012 -0.00001 0.00003 -0.00000 -0.00034 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00014 -0.00011 -0.00005 0.00025 -0.00031 -0.00003 0.00029 0.00028 0.00025 -0.00008 -0.00060 0.00001 -0.00054 -0.00001 0.00024 0.00000 -0.00047 -0.00012 0.00051 0.00003 0.00009 -0.00023 -0.00008 -0.00001 -0.00080 0.00034 0.00007 -0.00018 -0.00017 0.00130 -0.00017 -0.00087 -0.00009 -0.00015 0.00006 -0.00012 0.00018 -0.00022 -0.00040 0.00040 -0.00002 -0.00006 0.00039 -0.00003 -0.00028 0.00033 -0.00012 0.00013 0.00004 0.00033 0.00041 0.00014 0.00005 0.00002 -0.00025 0.00001 -0.00027 0.00004 -0.00023 0.00006 0.00006 -0.00017 -0.00017 -0.00032 -0.00011 0.00013 -0.00003 0.00018 0.00042 -0.00011 -0.00008 0.00016 0.00019 0.00064 0.00051 0.00102 0.00089 0.00020 0.00007 0.00068 0.00055 0.00029 0.00015 0.00089 0.00076 -0.00025 -0.00043 -0.00161 -0.00057 -0.00076 -0.00193 0.00031 0.00013 -0.00105 0.00050 0.00027 0.00084 -0.00004 -0.00027 0.00030 0.00047 -0.00020 0.00076 0.00008 0.00040 0.00058 0.00151 -0.00007 0.00011 0.00104 -0.00065 -0.00087 -0.00050 -0.00072 -0.00008 0.00002 0.00003 0.00003 0.00011 0.00013 -0.00038 -0.00055 -0.00003 -0.00000 0.00000 -0.00008 0.00001 0.00093 0.00000 -0.00001 -0.00013 0.00006 0.00003 -0.00007 0.00060 0.00002 -0.00031 -0.00012 -0.00001 0.00003 -0.00000 -0.00034 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00014 -0.00011 -0.00005 0.00025 -0.00031 -0.00003 0.00029 0.00028 0.00026 -0.00008 -0.00060 0.00001 -0.00054 -0.00001 0.00024 0.00000 -0.00047 -0.00012 0.00051 0.00003 0.00009 -0.00023 -0.00008 -0.00001 -0.00080 0.00034 0.00007 -0.00018 -0.00017 0.00130 -0.00017 -0.00087 -0.00010 -0.00015 0.00006 -0.00012 0.00018 -0.00022 -0.00040 0.00040 -0.00002 -0.00006 0.00039 -0.00003 -0.00028 0.00033 -0.00012 0.00013 0.00004 0.00033 0.00041 0.00014 0.00005 0.00002 -0.00025 0.00001 -0.00027 0.00004 -0.00023 0.00006 0.00006 -0.00017 -0.00017 -0.00032 -0.00011 0.00013 -0.00003 0.00018 0.00042 -0.00011 -0.00008 0.00016 0.00019 0.00064 0.00051 0.00102 0.00089 0.00020 0.00007 0.00068 0.00055 0.00029 0.00015 0.00089 0.00076 -0.00025 -0.00043 -0.00161 -0.00057 -0.00076 -0.00193 0.00031 0.00013 -0.00105 0.00050 0.00027 0.00084 -0.00004 -0.00027 0.00030 0.00047 -0.00020 0.00076 0.00008 0.00040 0.00058 0.00151 -0.00007 0.00011 0.00104 -0.00065 -0.00087 -0.00050 -0.00072 2.65942 2.67041 2.62987 2.83663 1.95876 1.91789 2.83107 2.98344 1.84289 1.83313 1.82486 1.87140 1.82535 3.31339 1.87414 1.86189 3.33373 3.22902 3.34910 1.85362 3.43266 1.84959 3.29654 3.47443 1.83450 1.86598 1.82410 3.29778 1.82354 1.86684 1.85941 1.82329 1.90445 1.94462 1.87596 1.92639 1.92456 1.88727 1.99099 1.98517 1.89016 1.71316 2.00733 1.86661 1.92750 1.81628 1.77837 1.88316 1.96799 2.07879 1.66638 1.81732 1.70663 1.80286 1.88783 1.88436 1.96979 1.83380 1.67875 1.79908 1.90512 1.83768 1.93922 1.89388 1.83949 1.63831 1.82584 2.15853 1.74214 2.17762 1.85870 3.16822 3.03345 2.92664 3.03364 2.89126 2.99716 2.92117 3.08791 3.10226 2.92549 3.18836 3.20412 3.38176 3.15208 3.16671 3.27981 3.10960 3.19036 3.15426 3.21836 1.03757 -3.06565 -1.03656 1.14340 3.13895 -0.96428 -0.91595 1.04460 1.26814 -3.05450 -2.47662 -0.45891 1.70436 1.59122 -2.67425 -0.51098 0.48099 -1.33889 -1.56509 2.89821 1.90247 0.03406 -2.38142 2.03336 0.03340 -1.83500 -1.06667 0.86790 -3.06308 -1.12852 0.86816 2.80273 -0.51199 1.13786 -2.85690 -2.53783 -0.88798 1.40044 1.44482 3.09468 -0.90009 -2.12434 -0.37316 1.75888 -0.45166 1.29953 -2.85162 1.48667 -2.71064 -0.44648 1.63939 0.49255 -1.33758 2.87794 2.43385 0.60372 -1.46394 -2.28307 -0.27724 2.01198 -2.26537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003265 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.255335e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1066.1536201474 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) -0.0328660694 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407347 0.000000 1.413107 2.297857 0.000000 1.391651 2.312512 2.302816 0.000000 1.501063 2.345869 2.391581 2.343108 0.000000 2.144108 2.629334 2.683350 3.271610 1.036474 0.000000 2.123681 3.254549 2.712269 2.588437 1.014836 1.662750 0.000000 4.784470 5.848411 4.913554 5.251974 3.551297 3.471620 2.752963 0.000000 2.953237 4.085093 1.934954 3.591074 3.105729 3.209822 2.820816 3.905123 0.000000 4.048656 3.380684 3.734152 5.354735 4.413079 3.804924 5.199653 6.836839 4.781805 0.000000 3.463096 4.743065 3.656901 3.597871 2.589094 3.032258 1.579056 1.892877 2.911327 6.450415 0.000000 3.454566 4.781417 3.252939 3.714691 2.861607 3.185325 1.979187 2.245042 2.083261 6.155666 0.990345 0.000000 3.400990 3.534288 3.571560 4.673016 2.533923 1.498336 3.019441 3.913932 3.835956 3.253783 4.086542 4.091889 0.000000 4.102671 4.127236 4.474322 5.289551 3.042178 2.065320 3.496777 4.061880 4.732167 3.891471 4.516611 4.687569 0.991753 0.000000 3.812129 5.137903 4.083038 3.581367 3.149423 3.789881 2.171877 2.611803 3.437345 7.184047 0.965926 1.572126 4.970762 5.388706 0.000000 3.397129 3.187429 3.501905 4.755824 2.920136 1.983055 3.607733 4.849855 4.116805 2.324118 4.823218 4.752838 0.985272 1.598452 5.661974 0.000000 3.747312 4.928364 2.877211 4.310784 3.595340 3.629278 3.089447 3.414909 0.970054 5.476366 2.710590 1.752878 4.129672 4.942204 3.265827 4.574013 0.000000 3.990484 5.026184 3.200829 4.788271 3.593517 3.354484 3.175627 3.108002 1.538726 5.119164 2.933234 2.121249 3.526537 4.297052 3.688449 4.031775 0.980934 0.000000 5.446629 6.397729 5.507024 6.063713 4.166612 3.863207 3.506688 0.975228 4.435795 6.965372 2.836888 3.050283 3.940330 3.959647 3.583541 4.905171 3.885509 3.361197 0.000000 5.173479 6.067645 5.047729 5.962076 4.007060 3.541218 3.473275 1.532341 3.910631 6.245576 3.026043 2.973304 3.383907 3.538625 3.896321 4.298999 3.372529 2.670378 0.978753 0.000000 3.657439 2.865248 3.680415 4.969400 3.855068 3.229491 4.725537 6.457763 4.850722 0.965675 6.090884 5.940554 2.737550 3.252443 6.818152 1.772248 5.537441 5.172062 6.608122 5.980735 0.000000 2.860208 1.935556 3.024004 4.102729 3.316826 2.928771 4.238139 6.307561 4.482102 1.536990 5.673493 5.553770 2.921373 3.524648 6.306925 2.110378 5.264960 5.060373 6.599142 6.048143 0.970778 0.000000 5.511675 5.462747 6.079950 6.542896 4.285489 3.481284 4.630456 4.656333 6.284404 5.343555 5.482965 5.857417 2.696742 1.708690 6.291469 3.196884 6.379438 5.703554 4.370637 4.214656 4.624728 4.950141 0.000000 5.669496 5.841695 6.242457 6.586240 4.296339 3.597854 4.430018 4.001520 6.224907 6.022166 5.039844 5.493802 3.040799 2.158470 5.819104 3.754797 6.195595 5.535113 3.662817 3.680665 5.332758 5.566252 0.987415 0.000000 5.519333 5.327786 6.280532 6.455876 4.341607 3.674091 4.786144 5.156721 6.720053 5.562997 5.776845 6.250324 3.161489 2.221263 6.501613 3.532242 6.903386 6.318293 5.000466 4.944257 4.737515 4.967643 0.965273 1.552253 0.000000 6.244634 6.749942 6.777952 6.932706 4.754971 4.295215 4.509796 3.163906 6.380728 7.323407 4.577602 5.144483 4.104855 3.476704 5.243914 5.001773 6.129353 5.540227 2.731971 3.172724 6.696237 6.805645 2.731094 1.745289 3.150033 0.000000 7.158106 7.653184 7.618941 7.873857 5.678248 5.164827 5.412755 3.768062 7.101540 7.984926 5.363058 5.874112 4.809863 4.143589 6.025296 5.687070 6.772034 6.120563 3.150687 3.579925 7.395152 7.587063 3.217270 2.278785 3.704500 0.964985 0.000000 5.845523 6.516924 6.230763 6.524445 4.381538 3.953012 3.986208 2.248803 5.617125 7.091172 3.834159 4.320705 3.843862 3.430731 4.542555 4.806892 5.276802 4.695509 1.744621 2.248434 6.551396 6.622343 3.164433 2.261770 3.708848 0.987880 1.553425 0.000000 4.742862 5.467730 4.238649 5.796288 3.959196 3.285092 3.738889 3.051814 3.134131 4.868754 3.758623 3.319149 2.731635 3.250050 4.687103 3.365952 2.784968 1.816166 2.801553 1.838654 4.833148 5.026656 4.448281 4.309347 5.231275 4.487485 4.916781 3.742290 0.000000 4.187001 4.733812 3.852999 5.357947 3.367459 2.538817 3.373014 3.254003 3.214273 4.098730 3.793564 3.500358 1.764200 2.334857 4.749345 2.402947 3.143283 2.273523 3.088175 2.228528 3.954173 4.179990 3.694957 3.711072 4.428274 4.223639 4.753517 3.630300 0.983953 0.000000 5.523964 6.132906 4.912566 6.640377 4.824884 4.073506 4.679047 3.895717 3.812148 5.004062 4.708907 4.222538 3.256956 3.708784 5.626114 3.741736 3.458027 2.483710 3.492775 2.517422 5.090957 5.431862 4.811951 4.750270 5.665764 5.018862 5.310466 4.332727 0.964843 1.561533 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:-2.2587,-.0928,-.7285;-2.7559,1.2229,-.7783;-2.4816,-.6231,.5623;-2.8559,-.8986,-1.6932;-.7872,-.03,-1.0179;-.2495,.5534,-.3509;-.3427,-.9405,-1.0751;2.1339,-1.9688,-.4523;-1.3137,-1.9305,1.3814;-2.0892,2.7202,2.1785;.3536,-2.3537,-.9674;.0158,-2.6086,-.0721;.466,1.3912,.6646;1.1844,1.9208,.2321;.0297,-3.0173,-1.5901;-.2225,2.0192,.9845;-.5569,-2.5034,1.5813;.1272,-1.887,1.9196;2.9059,-1.6401,.0447;2.5114,-1.2966,.8719;-1.726,2.902,1.3024;-2.2787,2.3914,.6891;2.5062,2.6716,-.5481;3.0451,1.906,-.8618;2.194,3.1088,-1.3501;3.9293,.4799,-1.3417;4.8608,.5498,-1.0997;3.5826,-.2907,-.8299;1.425,-.6494,2.2067;1.0909,.1667,1.7703;1.7275,-.3867,3.0844; 0.5226881 0.3460884 0.2854430 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04024353349 -1013.04024353 1 1.009739359415e+03 -4.532558727819e+03 1.443645160467e+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= 840000000 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= 4.32D+01 8.92D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.06D+00 1.27D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.21D-02 2.69D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.10D-04 1.02D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.05D-07 3.90D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.59D-10 1.12D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.40D-13 3.50D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.63D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.432 -0.498 117.702 -0.684 2.126 114.339 108.479 -0.213 109.747 0.414 2.217 108.866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10428.600S Fri Sep 30 00:37:02 2022 -24.65692 -24.65433 -24.65155 -19.16926 -19.14159 -19.13521 -19.13238 -19.13136 -19.12472 -19.12267 -19.12237 -19.11719 -6.87430 -1.21213 -1.16899 -1.16641 -1.06936 -1.03180 -1.03068 -1.02216 -1.01874 -1.01297 -1.00773 -1.00182 -0.99686 -0.59728 -0.58596 -0.55288 -0.55056 -0.54452 -0.54199 -0.53945 -0.53209 -0.53008 -0.52573 -0.52336 -0.51231 -0.50376 -0.44826 -0.44125 -0.43306 -0.42590 -0.42554 -0.41599 -0.41054 -0.40314 -0.40113 -0.39954 -0.38994 -0.38651 -0.38032 -0.37738 -0.36647 -0.34306 -0.33745 -0.33219 -0.32952 -0.32460 -0.32359 -0.32342 -0.31871 -0.00529 0.01921 0.02176 0.02993 0.05115 0.05835 0.06472 0.07943 0.08847 0.10116 0.10914 0.11484 0.11951 0.12430 0.12579 0.13968 0.14453 0.15045 0.15180 0.16369 0.16697 0.17089 0.17579 0.18203 0.18355 0.18801 0.19448 0.20028 0.20039 0.20976 0.21348 0.21854 0.22010 0.23104 0.23662 0.23959 0.24535 0.24880 0.25005 0.26136 0.26330 0.26628 0.27291 0.27604 0.27881 0.28026 0.28317 0.28617 0.28791 0.29093 0.29624 0.30344 0.30689 0.31353 0.31970 0.33320 0.33881 0.34487 0.35489 0.35966 0.36547 0.38094 0.39092 0.39865 0.42375 0.42725 0.44609 0.46071 0.46530 0.48064 0.49239 0.49831 0.50496 0.51379 0.52255 0.52354 0.53375 0.53965 0.54980 0.56013 0.56866 0.57827 0.58028 0.59334 0.61096 0.61417 0.62852 0.63193 0.63534 0.65269 0.65390 0.66875 0.69808 0.70673 0.72574 0.78030 0.92658 0.93822 0.94786 0.94865 0.96441 0.97157 0.97439 0.98609 0.99480 1.01075 1.01631 1.02623 1.03886 1.04325 1.04901 1.05702 1.07941 1.08013 1.09389 1.09636 1.09928 1.10636 1.10885 1.11784 1.12526 1.13567 1.16762 1.18844 1.20326 1.22996 1.24855 1.25643 1.26011 1.27417 1.28256 1.30317 1.30900 1.31201 1.32711 1.32813 1.33223 1.34094 1.35480 1.35759 1.36611 1.37245 1.37889 1.38446 1.38753 1.39635 1.40377 1.41846 1.42368 1.43431 1.44366 1.44568 1.45407 1.46372 1.47939 1.48300 1.49741 1.51982 1.54279 1.54534 1.55211 1.58484 1.58838 1.59444 1.61536 1.62167 1.63568 1.64685 1.66096 1.67115 1.71402 1.72469 1.73374 1.74454 1.76955 1.77079 1.77744 1.81271 1.82418 1.88793 1.89914 1.97766 1.99692 2.01827 2.02153 2.02536 2.03973 2.05353 2.05587 2.07532 2.19138 2.19417 2.23757 2.25799 2.27504 2.27906 2.30412 2.31388 2.32310 2.34627 2.37045 2.39302 2.40608 2.41469 2.45654 2.46808 2.56053 2.57054 2.59539 2.62153 2.64469 2.67074 2.68149 2.69553 2.71886 2.73675 2.74017 2.77593 2.79785 2.80742 2.83302 2.86167 2.88820 2.94897 3.07670 3.08456 3.08546 3.09116 3.10244 3.10708 3.11169 3.12093 3.13455 3.15145 3.15546 3.15974 3.16915 3.17936 3.19274 3.20715 3.23565 3.26567 3.29478 3.30033 3.31302 3.32010 3.32722 3.33375 3.35110 3.39296 3.45233 3.63205 3.67129 3.68846 3.69879 3.70902 3.73490 3.74036 3.74630 3.77074 3.79463 3.79545 3.81748 3.82661 3.83049 3.83276 3.87950 3.88574 3.89641 3.90464 3.91316 3.91428 3.92990 3.94805 3.95314 3.96356 3.97394 3.98301 4.08204 4.23917 4.25157 4.39306 4.63538 4.64701 4.98963 4.99609 5.00392 5.02583 5.03064 5.03692 5.05353 5.09085 5.13697 5.37885 5.38940 5.39725 5.41252 5.43485 5.44451 5.45148 5.50076 5.54189 5.62078 5.65278 5.65727 5.66343 5.66627 5.69023 5.71159 5.72150 5.77073 6.30049 6.31945 6.34521 6.39715 6.41138 6.44751 6.46826 6.61657 6.62204 14.54880 49.87745 49.88180 49.89089 49.89427 49.91971 49.92343 49.94204 49.95754 49.98018 66.82205 66.83373 66.84173 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 0.975102 -0.430251 -0.422351 -0.402353 -0.899484 0.603024 0.573722 0.348175 0.298040 0.318755 -0.757019 0.379633 -0.987128 0.517255 0.357987 0.487269 -0.653374 0.375511 -0.711103 0.360491 -0.656138 0.324206 -0.743680 0.431365 0.312409 -0.762837 0.322750 0.426267 -0.736132 0.391315 0.358571 -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 0.975102 -0.430251 -0.422351 -0.402353 0.277262 -0.019400 0.017396 0.020178 -0.002436 -0.013177 0.000094 -0.013819 0.013754 -0.00000 1.78325324e+00 5.41347125e-01 1.31556124e+00 1.16431526e+02 -4.97929786e-01 1.17702499e+02 -6.83511361e-01 2.12594021e+00 1.14338828e+02 -9.0288 -0.0008 0.0006 0.0007 9.7970 14.7002 33.1113 36.7472 40.0339 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 32.1760 36.5108 39.8355 47.8995 50.2307 55.2011 63.5090 69.7257 82.7160 92.2575 110.5640 125.5660 144.2004 156.4181 171.1321 175.1402 199.2078 213.2139 217.9095 234.0010 234.9291 242.6400 248.0152 253.9065 263.7208 276.8685 292.8097 301.1632 325.6713 345.6787 354.2564 376.8190 408.0211 438.6634 444.3867 453.4182 459.4269 469.7346 484.6353 507.3973 508.8915 526.5249 534.9922 579.1136 634.2876 673.4269 737.6016 743.7167 765.7333 788.9302 815.6695 855.2771 870.7985 879.8347 921.4772 979.0160 996.5039 1042.6122 1167.0100 1343.6131 1587.4474 1597.6127 1601.5132 1611.4246 1623.6007 1634.0837 1641.6158 1659.6503 1727.4668 2406.8189 2820.1397 3236.1372 3297.7049 3309.0922 3366.1965 3379.8935 3432.1625 3489.0788 3538.7548 3612.8946 3705.1803 3734.6096 3820.4963 3827.1350 3829.5282 3834.3391 3836.4408 6.8367 6.0532 6.2310 6.7694 7.3922 5.4803 6.5472 7.3667 6.5103 8.6047 9.2115 5.8634 7.5647 6.3932 4.1476 3.0092 5.2272 4.6519 4.8458 1.3802 3.3589 5.4464 1.7221 2.8864 1.1858 3.6077 4.5054 1.1467 1.2773 1.4191 5.7991 4.6679 1.0727 1.0995 1.1078 1.1932 1.1372 1.1028 3.1661 4.2083 6.1161 1.2254 1.1761 1.0379 1.0668 1.0574 4.4625 1.2366 1.0451 1.0452 1.0530 1.0676 1.0411 1.0482 9.6639 2.8146 1.4654 4.8958 1.1274 1.1286 1.0750 1.0699 1.0789 1.0767 1.0689 1.0673 1.0728 1.0724 1.0562 1.1123 1.0725 1.0679 1.0657 1.0656 1.0651 1.0749 1.0621 1.0632 1.0596 1.0709 1.0540 1.0672 1.0668 1.0662 1.0668 1.0743 1.0675 0.0042 0.0048 0.0058 0.0092 0.0110 0.0098 0.0156 0.0211 0.0262 0.0432 0.0663 0.0545 0.0927 0.0922 0.0716 0.0544 0.1222 0.1246 0.1356 0.0445 0.1092 0.1889 0.0624 0.1096 0.0486 0.1629 0.2276 0.0613 0.0798 0.0999 0.4288 0.3905 0.1052 0.1247 0.1289 0.1445 0.1414 0.1434 0.4381 0.6383 0.9332 0.2002 0.1983 0.2051 0.2529 0.2825 1.4304 0.4030 0.3610 0.3833 0.4128 0.4601 0.4651 0.4781 4.8347 1.5895 0.8574 3.1356 0.9047 1.2005 1.5960 1.6089 1.6304 1.6472 1.6601 1.6792 1.7034 1.7404 1.8571 3.7961 5.0258 6.5890 6.8283 6.8748 7.1110 7.2350 7.3715 7.6260 7.8183 8.2361 8.5251 8.7697 9.1740 9.2015 9.2175 9.3063 9.2573 1.8284 1.4031 0.9544 6.7356 1.9058 3.5283 1.7517 0.7569 5.7890 1.7193 1.2001 41.5581 12.8719 17.5291 29.7057 14.2834 62.5513 44.9619 68.6787 269.3602 59.5268 78.7357 145.7426 32.0997 172.4976 37.3881 31.1044 167.9543 192.6299 144.1665 35.4774 121.7765 38.6543 93.4779 179.9688 45.3961 157.6562 199.3131 91.4744 172.2274 50.3058 203.8292 79.8936 15.4293 182.4966 70.8694 86.5667 442.9003 83.5267 375.7238 557.9133 91.7018 30.5956 26.5285 601.3656 182.8571 496.7574 479.9127 440.7287 91.5885 223.0382 122.1925 100.7716 126.5542 122.4511 52.3875 115.9998 136.2034 125.9988 3486.1250 2066.4547 1097.7698 1443.0556 2126.5878 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0402435 5.733E-9 7.703E-6 0.2347096 0.2609331 -1012.7793104 -1012.7783662 -1012.8617905 -0.8078332,-8.9593551,9.7671883,2.4751379,6.3726611,2.7490777 C01 [X(B1F3H18O9)] -0.7433407 1.6933289 1.3356017 2.3375077 -0.0717489 -0.0412677 -0.0452588 2.3844223 -0.0290884 0.0078986 0.0455855 2.2914188 -0.6072697 -0.0890581 0.0981647 -0.0843921 -0.980657 0.3203916 0.1065255 0.3240846 -1.044883 -1.076531 -0.2806513 -0.1511363 -0.2970154 -0.9265448 -0.0738903 -0.1779964 -0.0895271 -0.6514296 -0.6208585 0.0827124 0.133304 0.0678426 -0.7261857 -0.2495118 0.1260645 -0.2872511 -1.1621376 -1.0936587 0.3414864 0.179848 0.3346108 -1.2903037 0.0465503 0.2044082 0.0937044 -1.475351 0.5086639 -0.1247417 -0.3596363 -0.1454924 0.5526072 0.4914705 -0.4090893 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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:1.1883,-1.9229,-.62;.8888,-2.9325,.3136;2.3084,-1.1905,-.1664;1.4359,-2.4549,-1.8819;-.0131,-1.0283,-.7177;-.2823,-.5823,.1783;.074,-.3023,-1.4215;-.8004,2.2936,-1.6961;2.5724,.6853,-.5614;1.3822,-1.6857,3.417;.3144,.9268,-2.3832;1.1646,1.2483,-1.99;-.5978,.0458,1.5016;-1.5792,.1009,1.6332;.4989,.6962,-3.3029;-.2392,-.5926,2.1608;2.4311,1.606,-.8321;1.8627,1.9789,-.1249;-1.2066,2.9458,-1.0956;-.6344,2.9085,-.3024;.5593,-1.9445,2.9829;.8349,-2.4092,2.1763;-3.2721,.3161,1.7188;-3.4604,.9142,.956;-3.7087,-.5172,1.5028;-3.6707,1.9934,-.3994;-4.2081,2.7571,-.1564;-2.788,2.3618,-.6465;.5546,2.4775,1.0322;.1604,1.6307,1.3413;.714,3.0097,1.821; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1883,-1.9229,-.62;.8888,-2.9325,.3136;2.3084,-1.1905,-.1664;1.4359,-2.4549,-1.8819;-.0131,-1.0283,-.7177;-.2823,-.5823,.1783;.074,-.3023,-1.4215;-.8004,2.2936,-1.6961;2.5724,.6853,-.5614;1.3822,-1.6857,3.417;.3144,.9268,-2.3832;1.1646,1.2483,-1.99;-.5978,.0458,1.5016;-1.5792,.1009,1.6332;.4989,.6962,-3.3029;-.2392,-.5926,2.1608;2.4311,1.606,-.8321;1.8627,1.9789,-.1249;-1.2066,2.9458,-1.0956;-.6344,2.9085,-.3024;.5593,-1.9445,2.9829;.8349,-2.4092,2.1763;-3.2721,.3161,1.7188;-3.4604,.9142,.956;-3.7087,-.5172,1.5028;-3.6707,1.9934,-.3994;-4.2081,2.7571,-.1564;-2.788,2.3618,-.6465;.5546,2.4775,1.0322;.1604,1.6307,1.3413;.714,3.0097,1.821; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF116 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 1066.1536201474 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) -0.0328660694 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407347 0.000000 1.413107 2.297857 0.000000 1.391651 2.312512 2.302816 0.000000 1.501063 2.345869 2.391581 2.343108 0.000000 2.144108 2.629334 2.683350 3.271610 1.036474 0.000000 2.123681 3.254549 2.712269 2.588437 1.014836 1.662750 0.000000 4.784470 5.848411 4.913554 5.251974 3.551297 3.471620 2.752963 0.000000 2.953237 4.085093 1.934954 3.591074 3.105729 3.209822 2.820816 3.905123 0.000000 4.048656 3.380684 3.734152 5.354735 4.413079 3.804924 5.199653 6.836839 4.781805 0.000000 3.463096 4.743065 3.656901 3.597871 2.589094 3.032258 1.579056 1.892877 2.911327 6.450415 0.000000 3.454566 4.781417 3.252939 3.714691 2.861607 3.185325 1.979187 2.245042 2.083261 6.155666 0.990345 0.000000 3.400990 3.534288 3.571560 4.673016 2.533923 1.498336 3.019441 3.913932 3.835956 3.253783 4.086542 4.091889 0.000000 4.102671 4.127236 4.474322 5.289551 3.042178 2.065320 3.496777 4.061880 4.732167 3.891471 4.516611 4.687569 0.991753 0.000000 3.812129 5.137903 4.083038 3.581367 3.149423 3.789881 2.171877 2.611803 3.437345 7.184047 0.965926 1.572126 4.970762 5.388706 0.000000 3.397129 3.187429 3.501905 4.755824 2.920136 1.983055 3.607733 4.849855 4.116805 2.324118 4.823218 4.752838 0.985272 1.598452 5.661974 0.000000 3.747312 4.928364 2.877211 4.310784 3.595340 3.629278 3.089447 3.414909 0.970054 5.476366 2.710590 1.752878 4.129672 4.942204 3.265827 4.574013 0.000000 3.990484 5.026184 3.200829 4.788271 3.593517 3.354484 3.175627 3.108002 1.538726 5.119164 2.933234 2.121249 3.526537 4.297052 3.688449 4.031775 0.980934 0.000000 5.446629 6.397729 5.507024 6.063713 4.166612 3.863207 3.506688 0.975228 4.435795 6.965372 2.836888 3.050283 3.940330 3.959647 3.583541 4.905171 3.885509 3.361197 0.000000 5.173479 6.067645 5.047729 5.962076 4.007060 3.541218 3.473275 1.532341 3.910631 6.245576 3.026043 2.973304 3.383907 3.538625 3.896321 4.298999 3.372529 2.670378 0.978753 0.000000 3.657439 2.865248 3.680415 4.969400 3.855068 3.229491 4.725537 6.457763 4.850722 0.965675 6.090884 5.940554 2.737550 3.252443 6.818152 1.772248 5.537441 5.172062 6.608122 5.980735 0.000000 2.860208 1.935556 3.024004 4.102729 3.316826 2.928771 4.238139 6.307561 4.482102 1.536990 5.673493 5.553770 2.921373 3.524648 6.306925 2.110378 5.264960 5.060373 6.599142 6.048143 0.970778 0.000000 5.511675 5.462747 6.079950 6.542896 4.285489 3.481284 4.630456 4.656333 6.284404 5.343555 5.482965 5.857417 2.696742 1.708690 6.291469 3.196884 6.379438 5.703554 4.370637 4.214656 4.624728 4.950141 0.000000 5.669496 5.841695 6.242457 6.586240 4.296339 3.597854 4.430018 4.001520 6.224907 6.022166 5.039844 5.493802 3.040799 2.158470 5.819104 3.754797 6.195595 5.535113 3.662817 3.680665 5.332758 5.566252 0.987415 0.000000 5.519333 5.327786 6.280532 6.455876 4.341607 3.674091 4.786144 5.156721 6.720053 5.562997 5.776845 6.250324 3.161489 2.221263 6.501613 3.532242 6.903386 6.318293 5.000466 4.944257 4.737515 4.967643 0.965273 1.552253 0.000000 6.244634 6.749942 6.777952 6.932706 4.754971 4.295215 4.509796 3.163906 6.380728 7.323407 4.577602 5.144483 4.104855 3.476704 5.243914 5.001773 6.129353 5.540227 2.731971 3.172724 6.696237 6.805645 2.731094 1.745289 3.150033 0.000000 7.158106 7.653184 7.618941 7.873857 5.678248 5.164827 5.412755 3.768062 7.101540 7.984926 5.363058 5.874112 4.809863 4.143589 6.025296 5.687070 6.772034 6.120563 3.150687 3.579925 7.395152 7.587063 3.217270 2.278785 3.704500 0.964985 0.000000 5.845523 6.516924 6.230763 6.524445 4.381538 3.953012 3.986208 2.248803 5.617125 7.091172 3.834159 4.320705 3.843862 3.430731 4.542555 4.806892 5.276802 4.695509 1.744621 2.248434 6.551396 6.622343 3.164433 2.261770 3.708848 0.987880 1.553425 0.000000 4.742862 5.467730 4.238649 5.796288 3.959196 3.285092 3.738889 3.051814 3.134131 4.868754 3.758623 3.319149 2.731635 3.250050 4.687103 3.365952 2.784968 1.816166 2.801553 1.838654 4.833148 5.026656 4.448281 4.309347 5.231275 4.487485 4.916781 3.742290 0.000000 4.187001 4.733812 3.852999 5.357947 3.367459 2.538817 3.373014 3.254003 3.214273 4.098730 3.793564 3.500358 1.764200 2.334857 4.749345 2.402947 3.143283 2.273523 3.088175 2.228528 3.954173 4.179990 3.694957 3.711072 4.428274 4.223639 4.753517 3.630300 0.983953 0.000000 5.523964 6.132906 4.912566 6.640377 4.824884 4.073506 4.679047 3.895717 3.812148 5.004062 4.708907 4.222538 3.256956 3.708784 5.626114 3.741736 3.458027 2.483710 3.492775 2.517422 5.090957 5.431862 4.811951 4.750270 5.665764 5.018862 5.310466 4.332727 0.964843 1.561533 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:-2.2587,-.0928,-.7285;-2.7559,1.2229,-.7783;-2.4816,-.6231,.5623;-2.8559,-.8986,-1.6932;-.7872,-.03,-1.0179;-.2495,.5534,-.3509;-.3427,-.9405,-1.0751;2.1339,-1.9688,-.4523;-1.3137,-1.9305,1.3814;-2.0892,2.7202,2.1785;.3536,-2.3537,-.9674;.0158,-2.6086,-.0721;.466,1.3912,.6646;1.1844,1.9208,.2321;.0297,-3.0173,-1.5901;-.2225,2.0192,.9845;-.5569,-2.5034,1.5813;.1272,-1.887,1.9196;2.9059,-1.6401,.0447;2.5114,-1.2966,.8719;-1.726,2.902,1.3024;-2.2787,2.3914,.6891;2.5062,2.6716,-.5481;3.0451,1.906,-.8618;2.194,3.1088,-1.3501;3.9293,.4799,-1.3417;4.8608,.5498,-1.0997;3.5826,-.2907,-.8299;1.425,-.6494,2.2067;1.0909,.1667,1.7703;1.7275,-.3867,3.0844; 0.5226881 0.3460884 0.2854430 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04024353345 -1013.04024353 1 1.009739357350e+03 -4.532558729337e+03 1.443645164049e+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. PT136.600S Fri Sep 30 00:37:20 2022 -24.65692 -24.65433 -24.65155 -19.16926 -19.14159 -19.13521 -19.13238 -19.13136 -19.12472 -19.12267 -19.12237 -19.11719 -6.87430 -1.21213 -1.16899 -1.16641 -1.06936 -1.03180 -1.03068 -1.02216 -1.01874 -1.01297 -1.00773 -1.00182 -0.99686 -0.59727 -0.58596 -0.55288 -0.55056 -0.54452 -0.54199 -0.53945 -0.53209 -0.53008 -0.52573 -0.52336 -0.51231 -0.50376 -0.44826 -0.44125 -0.43306 -0.42590 -0.42554 -0.41599 -0.41054 -0.40314 -0.40113 -0.39954 -0.38994 -0.38651 -0.38032 -0.37738 -0.36647 -0.34306 -0.33745 -0.33219 -0.32952 -0.32460 -0.32359 -0.32342 -0.31871 -0.00529 0.01921 0.02176 0.02993 0.05115 0.05835 0.06472 0.07943 0.08847 0.10116 0.10914 0.11484 0.11951 0.12430 0.12579 0.13968 0.14453 0.15045 0.15180 0.16369 0.16697 0.17089 0.17579 0.18203 0.18355 0.18801 0.19448 0.20028 0.20039 0.20976 0.21348 0.21854 0.22010 0.23104 0.23662 0.23959 0.24535 0.24880 0.25005 0.26136 0.26330 0.26628 0.27291 0.27604 0.27881 0.28026 0.28317 0.28617 0.28791 0.29093 0.29624 0.30344 0.30689 0.31353 0.31970 0.33320 0.33881 0.34487 0.35489 0.35966 0.36547 0.38094 0.39092 0.39865 0.42375 0.42725 0.44609 0.46071 0.46530 0.48064 0.49239 0.49831 0.50496 0.51379 0.52255 0.52354 0.53375 0.53965 0.54980 0.56013 0.56866 0.57827 0.58028 0.59334 0.61096 0.61417 0.62852 0.63193 0.63534 0.65269 0.65390 0.66875 0.69808 0.70673 0.72574 0.78030 0.92658 0.93822 0.94786 0.94865 0.96441 0.97157 0.97439 0.98609 0.99480 1.01075 1.01631 1.02623 1.03886 1.04325 1.04901 1.05702 1.07941 1.08013 1.09389 1.09636 1.09928 1.10636 1.10885 1.11784 1.12526 1.13567 1.16762 1.18844 1.20326 1.22996 1.24855 1.25643 1.26011 1.27417 1.28256 1.30317 1.30900 1.31201 1.32711 1.32813 1.33223 1.34094 1.35480 1.35759 1.36611 1.37245 1.37889 1.38446 1.38753 1.39635 1.40377 1.41846 1.42368 1.43431 1.44366 1.44568 1.45407 1.46372 1.47939 1.48300 1.49741 1.51982 1.54279 1.54534 1.55211 1.58484 1.58838 1.59444 1.61536 1.62167 1.63568 1.64685 1.66096 1.67115 1.71402 1.72469 1.73374 1.74454 1.76955 1.77079 1.77744 1.81271 1.82418 1.88793 1.89914 1.97766 1.99692 2.01827 2.02153 2.02536 2.03973 2.05353 2.05587 2.07532 2.19138 2.19417 2.23757 2.25799 2.27504 2.27906 2.30412 2.31388 2.32310 2.34627 2.37045 2.39302 2.40608 2.41469 2.45654 2.46808 2.56053 2.57054 2.59539 2.62153 2.64469 2.67074 2.68149 2.69553 2.71886 2.73675 2.74017 2.77593 2.79785 2.80742 2.83302 2.86167 2.88820 2.94897 3.07670 3.08456 3.08546 3.09116 3.10244 3.10708 3.11169 3.12093 3.13455 3.15145 3.15546 3.15974 3.16915 3.17936 3.19274 3.20716 3.23565 3.26567 3.29478 3.30033 3.31302 3.32010 3.32722 3.33375 3.35110 3.39296 3.45233 3.63205 3.67129 3.68846 3.69879 3.70902 3.73490 3.74036 3.74630 3.77074 3.79463 3.79545 3.81748 3.82661 3.83049 3.83276 3.87950 3.88574 3.89641 3.90464 3.91316 3.91428 3.92990 3.94805 3.95314 3.96356 3.97394 3.98301 4.08204 4.23917 4.25157 4.39306 4.63538 4.64701 4.98963 4.99609 5.00392 5.02583 5.03064 5.03692 5.05353 5.09085 5.13697 5.37885 5.38940 5.39725 5.41252 5.43485 5.44451 5.45148 5.50076 5.54189 5.62078 5.65278 5.65727 5.66343 5.66627 5.69023 5.71159 5.72150 5.77073 6.30049 6.31945 6.34521 6.39715 6.41138 6.44751 6.46826 6.61657 6.62204 14.54880 49.87745 49.88180 49.89089 49.89427 49.91972 49.92343 49.94204 49.95754 49.98018 66.82205 66.83373 66.84173 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 0.975102 -0.430251 -0.422351 -0.402353 -0.899481 0.603023 0.573722 0.348176 0.298041 0.318754 -0.757020 0.379633 -0.987130 0.517255 0.357987 0.487270 -0.653374 0.375511 -0.711103 0.360492 -0.656136 0.324206 -0.743679 0.431365 0.312408 -0.762839 0.322751 0.426268 -0.736132 0.391315 0.358571 -0.00000 4.5326 1.3760 3.3438 5.7982 -97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214 -10.3798 -2.7296 13.1094 1.4973 -5.3621 9.1214 73.4150 -22.5978 51.9058 -12.9150 33.1925 40.9408 13.6438 23.8339 -50.5455 -21.6590 -2246.7138 -1615.9353 -643.1072 55.2949 -97.8397 34.4295 68.2451 46.9204 66.4064 -769.3744 -550.3725 -329.7754 -1.6657 -46.8067 -33.6929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0402435 RMSD=8.826e-09 Dipole=-0.7433418,1.6933284,1.3356035 Quadrupole=-0.807851,-8.9593463,9.7671973,2.4751398,6.3726451,2.7490804 PG=C01 [X(B1F3H18O9)] 0 1.1882721151 -1.9228753684 -0.6200384413 0 0.8888205697 -2.9324765216 0.3135893416 0 2.3083751352 -1.190455751 -0.1663844239 0 1.4359233599 -2.4548602661 -1.8819230171 0 -0.0131244775 -1.0282862184 -0.7177478193 0 -0.2823128247 -0.582256069 0.1782837753 0 0.0740343641 -0.3023487713 -1.4215309618 0 -0.800409901 2.2935622431 -1.6961196489 0 2.572378948 0.6852679299 -0.5613633345 0 1.382157727 -1.6857160052 3.4170121333 0 0.3144227497 0.9268000224 -2.3832085636 0 1.1646132549 1.2483313528 -1.9900448542 0 -0.5977795587 0.0457639193 1.5015679277 0 -1.5792042347 0.1009130578 1.6332407994 0 0.4989012463 0.696180778 -3.3028801913 0 -0.2391570558 -0.5925998152 2.1608425715 0 2.4310509707 1.6059876728 -0.8321160905 0 1.8626805014 1.9789201651 -0.1249336361 0 -1.2066169651 2.9458131888 -1.095591225 0 -0.6343871309 2.9084726257 -0.3024233141 0 0.5593159668 -1.9444898848 2.982850562 0 0.8348616844 -2.4091739663 2.1762814008 0 -3.2721241644 0.3161322736 1.7188235341 0 -3.4604151809 0.9141875326 0.9560231407 0 -3.7087407288 -0.5172017655 1.5027851148 0 -3.670725024 1.9933631266 -0.3994046807 0 -4.208127618 2.7571191747 -0.1563576453 0 -2.7880423962 2.3617910628 -0.6464637899 0 0.5546401923 2.4775175719 1.0321706376 0 0.1603982788 1.6306562427 1.3413037624 0 0.713983905 3.0097106017 1.8210316705 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:1.1883,-1.9229,-.62;.8888,-2.9325,.3136;2.3084,-1.1905,-.1664;1.4359,-2.4549,-1.8819;-.0131,-1.0283,-.7177;-.2823,-.5823,.1783;.074,-.3023,-1.4215;-.8004,2.2936,-1.6961;2.5724,.6853,-.5614;1.3822,-1.6857,3.417;.3144,.9268,-2.3832;1.1646,1.2483,-1.99;-.5978,.0458,1.5016;-1.5792,.1009,1.6332;.4989,.6962,-3.3029;-.2392,-.5926,2.1608;2.4311,1.606,-.8321;1.8627,1.9789,-.1249;-1.2066,2.9458,-1.0956;-.6344,2.9085,-.3024;.5593,-1.9445,2.9829;.8349,-2.4092,2.1763;-3.2721,.3161,1.7188;-3.4604,.9142,.956;-3.7087,-.5172,1.5028;-3.6707,1.9934,-.3994;-4.2081,2.7571,-.1564;-2.788,2.3618,-.6465;.5546,2.4775,1.0322;.1604,1.6307,1.3413;.714,3.0097,1.821; 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 CONF116 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 1066.1536201474 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) -0.0328660694 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407347 0.000000 1.413107 2.297857 0.000000 1.391651 2.312512 2.302816 0.000000 1.501063 2.345869 2.391581 2.343108 0.000000 2.144108 2.629334 2.683350 3.271610 1.036474 0.000000 2.123681 3.254549 2.712269 2.588437 1.014836 1.662750 0.000000 4.784470 5.848411 4.913554 5.251974 3.551297 3.471620 2.752963 0.000000 2.953237 4.085093 1.934954 3.591074 3.105729 3.209822 2.820816 3.905123 0.000000 4.048656 3.380684 3.734152 5.354735 4.413079 3.804924 5.199653 6.836839 4.781805 0.000000 3.463096 4.743065 3.656901 3.597871 2.589094 3.032258 1.579056 1.892877 2.911327 6.450415 0.000000 3.454566 4.781417 3.252939 3.714691 2.861607 3.185325 1.979187 2.245042 2.083261 6.155666 0.990345 0.000000 3.400990 3.534288 3.571560 4.673016 2.533923 1.498336 3.019441 3.913932 3.835956 3.253783 4.086542 4.091889 0.000000 4.102671 4.127236 4.474322 5.289551 3.042178 2.065320 3.496777 4.061880 4.732167 3.891471 4.516611 4.687569 0.991753 0.000000 3.812129 5.137903 4.083038 3.581367 3.149423 3.789881 2.171877 2.611803 3.437345 7.184047 0.965926 1.572126 4.970762 5.388706 0.000000 3.397129 3.187429 3.501905 4.755824 2.920136 1.983055 3.607733 4.849855 4.116805 2.324118 4.823218 4.752838 0.985272 1.598452 5.661974 0.000000 3.747312 4.928364 2.877211 4.310784 3.595340 3.629278 3.089447 3.414909 0.970054 5.476366 2.710590 1.752878 4.129672 4.942204 3.265827 4.574013 0.000000 3.990484 5.026184 3.200829 4.788271 3.593517 3.354484 3.175627 3.108002 1.538726 5.119164 2.933234 2.121249 3.526537 4.297052 3.688449 4.031775 0.980934 0.000000 5.446629 6.397729 5.507024 6.063713 4.166612 3.863207 3.506688 0.975228 4.435795 6.965372 2.836888 3.050283 3.940330 3.959647 3.583541 4.905171 3.885509 3.361197 0.000000 5.173479 6.067645 5.047729 5.962076 4.007060 3.541218 3.473275 1.532341 3.910631 6.245576 3.026043 2.973304 3.383907 3.538625 3.896321 4.298999 3.372529 2.670378 0.978753 0.000000 3.657439 2.865248 3.680415 4.969400 3.855068 3.229491 4.725537 6.457763 4.850722 0.965675 6.090884 5.940554 2.737550 3.252443 6.818152 1.772248 5.537441 5.172062 6.608122 5.980735 0.000000 2.860208 1.935556 3.024004 4.102729 3.316826 2.928771 4.238139 6.307561 4.482102 1.536990 5.673493 5.553770 2.921373 3.524648 6.306925 2.110378 5.264960 5.060373 6.599142 6.048143 0.970778 0.000000 5.511675 5.462747 6.079950 6.542896 4.285489 3.481284 4.630456 4.656333 6.284404 5.343555 5.482965 5.857417 2.696742 1.708690 6.291469 3.196884 6.379438 5.703554 4.370637 4.214656 4.624728 4.950141 0.000000 5.669496 5.841695 6.242457 6.586240 4.296339 3.597854 4.430018 4.001520 6.224907 6.022166 5.039844 5.493802 3.040799 2.158470 5.819104 3.754797 6.195595 5.535113 3.662817 3.680665 5.332758 5.566252 0.987415 0.000000 5.519333 5.327786 6.280532 6.455876 4.341607 3.674091 4.786144 5.156721 6.720053 5.562997 5.776845 6.250324 3.161489 2.221263 6.501613 3.532242 6.903386 6.318293 5.000466 4.944257 4.737515 4.967643 0.965273 1.552253 0.000000 6.244634 6.749942 6.777952 6.932706 4.754971 4.295215 4.509796 3.163906 6.380728 7.323407 4.577602 5.144483 4.104855 3.476704 5.243914 5.001773 6.129353 5.540227 2.731971 3.172724 6.696237 6.805645 2.731094 1.745289 3.150033 0.000000 7.158106 7.653184 7.618941 7.873857 5.678248 5.164827 5.412755 3.768062 7.101540 7.984926 5.363058 5.874112 4.809863 4.143589 6.025296 5.687070 6.772034 6.120563 3.150687 3.579925 7.395152 7.587063 3.217270 2.278785 3.704500 0.964985 0.000000 5.845523 6.516924 6.230763 6.524445 4.381538 3.953012 3.986208 2.248803 5.617125 7.091172 3.834159 4.320705 3.843862 3.430731 4.542555 4.806892 5.276802 4.695509 1.744621 2.248434 6.551396 6.622343 3.164433 2.261770 3.708848 0.987880 1.553425 0.000000 4.742862 5.467730 4.238649 5.796288 3.959196 3.285092 3.738889 3.051814 3.134131 4.868754 3.758623 3.319149 2.731635 3.250050 4.687103 3.365952 2.784968 1.816166 2.801553 1.838654 4.833148 5.026656 4.448281 4.309347 5.231275 4.487485 4.916781 3.742290 0.000000 4.187001 4.733812 3.852999 5.357947 3.367459 2.538817 3.373014 3.254003 3.214273 4.098730 3.793564 3.500358 1.764200 2.334857 4.749345 2.402947 3.143283 2.273523 3.088175 2.228528 3.954173 4.179990 3.694957 3.711072 4.428274 4.223639 4.753517 3.630300 0.983953 0.000000 5.523964 6.132906 4.912566 6.640377 4.824884 4.073506 4.679047 3.895717 3.812148 5.004062 4.708907 4.222538 3.256956 3.708784 5.626114 3.741736 3.458027 2.483710 3.492775 2.517422 5.090957 5.431862 4.811951 4.750270 5.665764 5.018862 5.310466 4.332727 0.964843 1.561533 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:-2.2587,-.0928,-.7285;-2.7559,1.2229,-.7783;-2.4816,-.6231,.5623;-2.8559,-.8986,-1.6932;-.7872,-.03,-1.0179;-.2495,.5534,-.3509;-.3427,-.9405,-1.0751;2.1339,-1.9688,-.4523;-1.3137,-1.9305,1.3814;-2.0892,2.7202,2.1785;.3536,-2.3537,-.9674;.0158,-2.6086,-.0721;.466,1.3912,.6646;1.1844,1.9208,.2321;.0297,-3.0173,-1.5901;-.2225,2.0192,.9845;-.5569,-2.5034,1.5813;.1272,-1.887,1.9196;2.9059,-1.6401,.0447;2.5114,-1.2966,.8719;-1.726,2.902,1.3024;-2.2787,2.3914,.6891;2.5062,2.6716,-.5481;3.0451,1.906,-.8618;2.194,3.1088,-1.3501;3.9293,.4799,-1.3417;4.8608,.5498,-1.0997;3.5826,-.2907,-.8299;1.425,-.6494,2.2067;1.0909,.1667,1.7703;1.7275,-.3867,3.0844; 0.5226881 0.3460884 0.2854430 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= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04024353345 -1013.04024353 1 1.009739357350e+03 -4.532558729337e+03 1.443645164049e+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 7.7913 159.13 0.0283 0.000 59 62 -0.10278 61 62 0.65932 61 63 -0.15946 61 64 0.12162 -1012.75391963 2 Singlet-A 7.8573 157.80 0.0369 0.000 58 62 0.11591 59 62 0.60810 59 65 0.12013 60 62 0.25199 3 Singlet-A 7.9014 156.91 0.0363 0.000 58 62 -0.42592 58 64 -0.10851 59 62 -0.11897 60 62 0.47139 60 64 0.15975 4 Singlet-A 7.9666 155.63 0.0393 0.000 58 62 0.47507 58 64 0.14730 59 62 -0.23293 60 62 0.36459 60 64 0.11502 5 Singlet-A 8.0144 154.70 0.0734 0.000 56 62 0.35499 56 63 0.15351 57 62 0.55148 6 Singlet-A 8.0401 154.21 0.1029 0.000 56 62 0.52814 56 63 0.14332 57 62 -0.37499 7 Singlet-A 8.1950 151.29 0.0525 0.000 54 63 0.10745 55 62 0.66378 8 Singlet-A 8.3585 148.33 0.0973 0.000 54 62 0.66093 54 63 -0.10862 55 63 0.14773 9 Singlet-A 8.5821 144.47 0.0228 0.000 60 64 0.13891 61 62 0.21434 61 63 0.44935 61 64 -0.38445 61 66 -0.13196 10 Singlet-A 8.6398 143.50 0.0213 0.000 59 62 -0.10542 59 63 -0.17133 60 62 0.18409 60 63 0.18690 60 64 -0.30879 60 66 -0.13232 61 63 0.41617 61 64 0.16816 11 Singlet-A 8.6783 142.87 0.0191 0.000 58 64 -0.22356 58 65 0.10449 59 63 -0.25190 59 64 -0.11884 60 62 -0.14981 60 63 -0.21428 60 64 0.30608 61 63 0.15215 61 64 0.33956 12 Singlet-A 8.6864 142.73 0.0130 0.000 58 63 0.15091 59 62 0.11450 59 63 0.50713 59 64 0.15357 60 63 0.13801 60 64 0.19114 61 63 0.18514 61 64 0.25493 13 Singlet-A 8.6884 142.70 0.0301 0.000 58 62 -0.20852 58 63 -0.18448 58 64 0.42470 58 65 -0.16459 58 66 0.11335 59 64 -0.23250 61 63 0.10973 61 64 0.28022 14 Singlet-A 8.7605 141.53 0.0115 0.000 56 62 0.19658 56 63 -0.31915 57 63 -0.11358 58 63 0.39226 60 63 -0.33967 60 64 -0.10290 15 Singlet-A 8.7990 140.91 0.0004 0.000 58 63 -0.10070 58 64 0.23455 59 63 -0.21424 59 64 0.56909 60 64 0.17996 16 Singlet-A 8.8403 140.25 0.0021 0.000 56 62 -0.13939 56 63 0.44806 57 63 0.28444 58 63 0.35287 60 63 -0.17374 17 Singlet-A 8.8619 139.91 0.0035 0.000 56 63 -0.12051 58 63 0.29902 58 64 0.13864 59 63 -0.23475 59 64 -0.10555 60 63 0.44897 60 64 0.24900 18 Singlet-A 8.8754 139.69 0.0275 0.000 53 62 0.10539 56 63 -0.14732 57 62 0.15814 57 63 0.25324 57 64 -0.34020 57 65 -0.13129 57 67 -0.14688 59 65 -0.12544 61 65 0.37691 61 67 0.12020 19 Singlet-A 8.9100 139.15 0.0024 0.000 55 63 -0.13936 56 63 -0.20600 57 63 0.52919 57 64 0.18265 58 63 -0.11184 61 65 -0.25188 20 Singlet-A 8.9361 138.75 0.0169 0.000 53 62 -0.10931 57 64 -0.30617 58 65 0.16530 59 65 0.51019 60 65 0.11519 61 65 -0.14486 PT7143.200S Fri Sep 30 00:52:15 2022 -24.65692 -24.65433 -24.65155 -19.16926 -19.14159 -19.13521 -19.13238 -19.13136 -19.12472 -19.12267 -19.12237 -19.11719 -6.87430 -1.21213 -1.16899 -1.16641 -1.06936 -1.03180 -1.03068 -1.02216 -1.01874 -1.01297 -1.00773 -1.00182 -0.99686 -0.59727 -0.58596 -0.55288 -0.55056 -0.54452 -0.54199 -0.53945 -0.53209 -0.53008 -0.52573 -0.52336 -0.51231 -0.50376 -0.44826 -0.44125 -0.43306 -0.42590 -0.42554 -0.41599 -0.41054 -0.40314 -0.40113 -0.39954 -0.38994 -0.38651 -0.38032 -0.37738 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1.09389 1.09636 1.09928 1.10636 1.10885 1.11784 1.12526 1.13567 1.16762 1.18844 1.20326 1.22996 1.24855 1.25643 1.26011 1.27417 1.28256 1.30317 1.30900 1.31201 1.32711 1.32813 1.33223 1.34094 1.35480 1.35759 1.36611 1.37245 1.37889 1.38446 1.38753 1.39635 1.40377 1.41846 1.42368 1.43431 1.44366 1.44568 1.45407 1.46372 1.47939 1.48300 1.49741 1.51982 1.54279 1.54534 1.55211 1.58484 1.58838 1.59444 1.61536 1.62167 1.63568 1.64685 1.66096 1.67115 1.71402 1.72469 1.73374 1.74454 1.76955 1.77079 1.77744 1.81271 1.82418 1.88793 1.89914 1.97766 1.99692 2.01827 2.02153 2.02536 2.03973 2.05353 2.05587 2.07532 2.19138 2.19417 2.23757 2.25799 2.27504 2.27906 2.30412 2.31388 2.32310 2.34627 2.37045 2.39302 2.40608 2.41469 2.45654 2.46808 2.56053 2.57054 2.59539 2.62153 2.64469 2.67074 2.68149 2.69553 2.71886 2.73675 2.74017 2.77593 2.79785 2.80742 2.83302 2.86167 2.88820 2.94897 3.07670 3.08456 3.08546 3.09116 3.10244 3.10708 3.11169 3.12093 3.13455 3.15145 3.15546 3.15974 3.16915 3.17936 3.19274 3.20716 3.23565 3.26567 3.29478 3.30033 3.31302 3.32010 3.32722 3.33375 3.35110 3.39296 3.45233 3.63205 3.67129 3.68846 3.69879 3.70902 3.73490 3.74036 3.74630 3.77074 3.79463 3.79545 3.81748 3.82661 3.83049 3.83276 3.87950 3.88574 3.89641 3.90464 3.91316 3.91428 3.92990 3.94805 3.95314 3.96356 3.97394 3.98301 4.08204 4.23917 4.25157 4.39306 4.63538 4.64701 4.98963 4.99609 5.00392 5.02583 5.03064 5.03692 5.05353 5.09085 5.13697 5.37885 5.38940 5.39725 5.41252 5.43485 5.44451 5.45148 5.50076 5.54189 5.62078 5.65278 5.65727 5.66343 5.66627 5.69023 5.71159 5.72150 5.77073 6.30049 6.31945 6.34521 6.39715 6.41138 6.44751 6.46826 6.61657 6.62204 14.54880 49.87745 49.88180 49.89089 49.89427 49.91972 49.92343 49.94204 49.95754 49.98018 66.82205 66.83373 66.84173 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 0.975102 -0.430251 -0.422351 -0.402353 -0.899481 0.603023 0.573722 0.348176 0.298041 0.318754 -0.757020 0.379633 -0.987130 0.517255 0.357987 0.487270 -0.653374 0.375511 -0.711103 0.360492 -0.656136 0.324206 -0.743679 0.431365 0.312408 -0.762839 0.322751 0.426268 -0.736132 0.391315 0.358571 0.00000 4.5326 1.3760 3.3438 5.7982 -97.0767 -89.4266 -73.5876 1.4973 -5.3621 9.1214 -10.3798 -2.7296 13.1094 1.4973 -5.3621 9.1214 73.4150 -22.5978 51.9058 -12.9150 33.1925 40.9408 13.6438 23.8339 -50.5455 -21.6590 -2246.7138 -1615.9353 -643.1072 55.2949 -97.8397 34.4295 68.2451 46.9204 66.4064 -769.3744 -550.3725 -329.7754 -1.6657 -46.8067 -33.6929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0402435 RMSD=8.826e-09 PG=C01 [X(B1F3H18O9)] 0 1.1882721151 -1.9228753684 -0.6200384413 0 0.8888205697 -2.9324765216 0.3135893416 0 2.3083751352 -1.190455751 -0.1663844239 0 1.4359233599 -2.4548602661 -1.8819230171 0 -0.0131244775 -1.0282862184 -0.7177478193 0 -0.2823128247 -0.582256069 0.1782837753 0 0.0740343641 -0.3023487713 -1.4215309618 0 -0.800409901 2.2935622431 -1.6961196489 0 2.572378948 0.6852679299 -0.5613633345 0 1.382157727 -1.6857160052 3.4170121333 0 0.3144227497 0.9268000224 -2.3832085636 0 1.1646132549 1.2483313528 -1.9900448542 0 -0.5977795587 0.0457639193 1.5015679277 0 -1.5792042347 0.1009130578 1.6332407994 0 0.4989012463 0.696180778 -3.3028801913 0 -0.2391570558 -0.5925998152 2.1608425715 0 2.4310509707 1.6059876728 -0.8321160905 0 1.8626805014 1.9789201651 -0.1249336361 0 -1.2066169651 2.9458131888 -1.095591225 0 -0.6343871309 2.9084726257 -0.3024233141 0 0.5593159668 -1.9444898848 2.982850562 0 0.8348616844 -2.4091739663 2.1762814008 0 -3.2721241644 0.3161322736 1.7188235341 0 -3.4604151809 0.9141875326 0.9560231407 0 -3.7087407288 -0.5172017655 1.5027851148 0 -3.670725024 1.9933631266 -0.3994046807 0 -4.208127618 2.7571191747 -0.1563576453 0 -2.7880423962 2.3617910628 -0.6464637899 0 0.5546401923 2.4775175719 1.0321706376 0 0.1603982788 1.6306562427 1.3413037624 0 0.713983905 3.0097106017 1.8210316705 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:1.1883,-1.9229,-.62;.8888,-2.9325,.3136;2.3084,-1.1905,-.1664;1.4359,-2.4549,-1.8819;-.0131,-1.0283,-.7177;-.2823,-.5823,.1783;.074,-.3023,-1.4215;-.8004,2.2936,-1.6961;2.5724,.6853,-.5614;1.3822,-1.6857,3.417;.3144,.9268,-2.3832;1.1646,1.2483,-1.99;-.5978,.0458,1.5016;-1.5792,.1009,1.6332;.4989,.6962,-3.3029;-.2392,-.5926,2.1608;2.4311,1.606,-.8321;1.8627,1.9789,-.1249;-1.2066,2.9458,-1.0956;-.6344,2.9085,-.3024;.5593,-1.9445,2.9829;.8349,-2.4092,2.1763;-3.2721,.3161,1.7188;-3.4604,.9142,.956;-3.7087,-.5172,1.5028;-3.6707,1.9934,-.3994;-4.2081,2.7571,-.1564;-2.788,2.3618,-.6465;.5546,2.4775,1.0322;.1604,1.6307,1.3413;.714,3.0097,1.821; 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 CONF116 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 1066.1536201474 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) -0.0328660694 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407347 0.000000 1.413107 2.297857 0.000000 1.391651 2.312512 2.302816 0.000000 1.501063 2.345869 2.391581 2.343108 0.000000 2.144108 2.629334 2.683350 3.271610 1.036474 0.000000 2.123681 3.254549 2.712269 2.588437 1.014836 1.662750 0.000000 4.784470 5.848411 4.913554 5.251974 3.551297 3.471620 2.752963 0.000000 2.953237 4.085093 1.934954 3.591074 3.105729 3.209822 2.820816 3.905123 0.000000 4.048656 3.380684 3.734152 5.354735 4.413079 3.804924 5.199653 6.836839 4.781805 0.000000 3.463096 4.743065 3.656901 3.597871 2.589094 3.032258 1.579056 1.892877 2.911327 6.450415 0.000000 3.454566 4.781417 3.252939 3.714691 2.861607 3.185325 1.979187 2.245042 2.083261 6.155666 0.990345 0.000000 3.400990 3.534288 3.571560 4.673016 2.533923 1.498336 3.019441 3.913932 3.835956 3.253783 4.086542 4.091889 0.000000 4.102671 4.127236 4.474322 5.289551 3.042178 2.065320 3.496777 4.061880 4.732167 3.891471 4.516611 4.687569 0.991753 0.000000 3.812129 5.137903 4.083038 3.581367 3.149423 3.789881 2.171877 2.611803 3.437345 7.184047 0.965926 1.572126 4.970762 5.388706 0.000000 3.397129 3.187429 3.501905 4.755824 2.920136 1.983055 3.607733 4.849855 4.116805 2.324118 4.823218 4.752838 0.985272 1.598452 5.661974 0.000000 3.747312 4.928364 2.877211 4.310784 3.595340 3.629278 3.089447 3.414909 0.970054 5.476366 2.710590 1.752878 4.129672 4.942204 3.265827 4.574013 0.000000 3.990484 5.026184 3.200829 4.788271 3.593517 3.354484 3.175627 3.108002 1.538726 5.119164 2.933234 2.121249 3.526537 4.297052 3.688449 4.031775 0.980934 0.000000 5.446629 6.397729 5.507024 6.063713 4.166612 3.863207 3.506688 0.975228 4.435795 6.965372 2.836888 3.050283 3.940330 3.959647 3.583541 4.905171 3.885509 3.361197 0.000000 5.173479 6.067645 5.047729 5.962076 4.007060 3.541218 3.473275 1.532341 3.910631 6.245576 3.026043 2.973304 3.383907 3.538625 3.896321 4.298999 3.372529 2.670378 0.978753 0.000000 3.657439 2.865248 3.680415 4.969400 3.855068 3.229491 4.725537 6.457763 4.850722 0.965675 6.090884 5.940554 2.737550 3.252443 6.818152 1.772248 5.537441 5.172062 6.608122 5.980735 0.000000 2.860208 1.935556 3.024004 4.102729 3.316826 2.928771 4.238139 6.307561 4.482102 1.536990 5.673493 5.553770 2.921373 3.524648 6.306925 2.110378 5.264960 5.060373 6.599142 6.048143 0.970778 0.000000 5.511675 5.462747 6.079950 6.542896 4.285489 3.481284 4.630456 4.656333 6.284404 5.343555 5.482965 5.857417 2.696742 1.708690 6.291469 3.196884 6.379438 5.703554 4.370637 4.214656 4.624728 4.950141 0.000000 5.669496 5.841695 6.242457 6.586240 4.296339 3.597854 4.430018 4.001520 6.224907 6.022166 5.039844 5.493802 3.040799 2.158470 5.819104 3.754797 6.195595 5.535113 3.662817 3.680665 5.332758 5.566252 0.987415 0.000000 5.519333 5.327786 6.280532 6.455876 4.341607 3.674091 4.786144 5.156721 6.720053 5.562997 5.776845 6.250324 3.161489 2.221263 6.501613 3.532242 6.903386 6.318293 5.000466 4.944257 4.737515 4.967643 0.965273 1.552253 0.000000 6.244634 6.749942 6.777952 6.932706 4.754971 4.295215 4.509796 3.163906 6.380728 7.323407 4.577602 5.144483 4.104855 3.476704 5.243914 5.001773 6.129353 5.540227 2.731971 3.172724 6.696237 6.805645 2.731094 1.745289 3.150033 0.000000 7.158106 7.653184 7.618941 7.873857 5.678248 5.164827 5.412755 3.768062 7.101540 7.984926 5.363058 5.874112 4.809863 4.143589 6.025296 5.687070 6.772034 6.120563 3.150687 3.579925 7.395152 7.587063 3.217270 2.278785 3.704500 0.964985 0.000000 5.845523 6.516924 6.230763 6.524445 4.381538 3.953012 3.986208 2.248803 5.617125 7.091172 3.834159 4.320705 3.843862 3.430731 4.542555 4.806892 5.276802 4.695509 1.744621 2.248434 6.551396 6.622343 3.164433 2.261770 3.708848 0.987880 1.553425 0.000000 4.742862 5.467730 4.238649 5.796288 3.959196 3.285092 3.738889 3.051814 3.134131 4.868754 3.758623 3.319149 2.731635 3.250050 4.687103 3.365952 2.784968 1.816166 2.801553 1.838654 4.833148 5.026656 4.448281 4.309347 5.231275 4.487485 4.916781 3.742290 0.000000 4.187001 4.733812 3.852999 5.357947 3.367459 2.538817 3.373014 3.254003 3.214273 4.098730 3.793564 3.500358 1.764200 2.334857 4.749345 2.402947 3.143283 2.273523 3.088175 2.228528 3.954173 4.179990 3.694957 3.711072 4.428274 4.223639 4.753517 3.630300 0.983953 0.000000 5.523964 6.132906 4.912566 6.640377 4.824884 4.073506 4.679047 3.895717 3.812148 5.004062 4.708907 4.222538 3.256956 3.708784 5.626114 3.741736 3.458027 2.483710 3.492775 2.517422 5.090957 5.431862 4.811951 4.750270 5.665764 5.018862 5.310466 4.332727 0.964843 1.561533 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:-2.2587,-.0928,-.7285;-2.7559,1.2229,-.7783;-2.4816,-.6231,.5623;-2.8559,-.8986,-1.6932;-.7872,-.03,-1.0179;-.2495,.5534,-.3509;-.3427,-.9405,-1.0751;2.1339,-1.9688,-.4523;-1.3137,-1.9305,1.3814;-2.0892,2.7202,2.1785;.3536,-2.3537,-.9674;.0158,-2.6086,-.0721;.466,1.3912,.6646;1.1844,1.9208,.2321;.0297,-3.0173,-1.5901;-.2225,2.0192,.9845;-.5569,-2.5034,1.5813;.1272,-1.887,1.9196;2.9059,-1.6401,.0447;2.5114,-1.2966,.8719;-1.726,2.902,1.3024;-2.2787,2.3914,.6891;2.5062,2.6716,-.5481;3.0451,1.906,-.8618;2.194,3.1088,-1.3501;3.9293,.4799,-1.3417;4.8608,.5498,-1.0997;3.5826,-.2907,-.8299;1.425,-.6494,2.2067;1.0909,.1667,1.7703;1.7275,-.3867,3.0844; 0.5226881 0.3460884 0.2854430 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.70D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04726448793 -1013.08638241116 -0.039117923230 -1013.08655893915 -0.000176527991 -1013.08672048625 -0.000161547097 -1013.08673073145 -0.000010245206 -1013.08673161612 -0.000000884667 -1013.08673164133 -0.000000025205 -1013.08673165035 -0.000000009019 -1013.08673165044 -0.000000000098 -1013.08673165 9 1.009612127179e+03 -4.532856732749e+03 1.444023909516e+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. PT2956.200S Fri Sep 30 00:58:25 2022 -24.65486 -24.65226 -24.64950 -19.16707 -19.14103 -19.13490 -19.13192 -19.13121 -19.12451 -19.12246 -19.12218 -19.11722 -6.86369 -1.20809 -1.16570 -1.16311 -1.06703 -1.03073 -1.02959 -1.02109 -1.01779 -1.01197 -1.00657 -1.00080 -0.99590 -0.59378 -0.58369 -0.55119 -0.54931 -0.54332 -0.54004 -0.53791 -0.53096 -0.52900 -0.52392 -0.52249 -0.50933 -0.50087 -0.44753 -0.44085 -0.43236 -0.42501 -0.42447 -0.41569 -0.41005 -0.40279 -0.40040 -0.39923 -0.38964 -0.38636 -0.37956 -0.37710 -0.36627 -0.34294 -0.33737 -0.33237 -0.32975 -0.32488 -0.32377 -0.32360 -0.31909 -0.00574 0.01852 0.02102 0.02917 0.04994 0.05626 0.06275 0.07788 0.08652 0.09948 0.10700 0.11250 0.11726 0.12166 0.12417 0.13763 0.14272 0.14798 0.14925 0.16161 0.16485 0.16674 0.17409 0.17809 0.17989 0.18386 0.18997 0.19586 0.19798 0.20574 0.20796 0.21109 0.21660 0.22727 0.23178 0.23623 0.23999 0.24307 0.24567 0.25077 0.25740 0.26016 0.26229 0.26776 0.27404 0.27506 0.27947 0.28014 0.28125 0.28511 0.28826 0.29419 0.30079 0.30530 0.30725 0.32239 0.32797 0.33557 0.34196 0.34484 0.35205 0.37476 0.37559 0.38900 0.39974 0.40573 0.41199 0.42590 0.43891 0.44835 0.45489 0.45933 0.46878 0.47961 0.48942 0.49830 0.50040 0.50788 0.51424 0.52210 0.52543 0.53337 0.53940 0.54497 0.55172 0.55599 0.56605 0.56786 0.58521 0.59099 0.59445 0.60612 0.61005 0.62156 0.62403 0.62744 0.63391 0.64128 0.65191 0.66764 0.68090 0.68512 0.69088 0.69702 0.70929 0.71299 0.71663 0.72480 0.73423 0.75217 0.76852 0.77732 0.79027 0.79705 0.81092 0.81481 0.82319 0.82988 0.83640 0.83792 0.84882 0.85621 0.86071 0.87065 0.88560 0.88819 0.88996 0.90176 0.91009 0.91507 0.92609 0.93088 0.93886 0.95232 0.96098 0.96424 0.96649 0.97791 0.98361 0.98679 0.99614 0.99730 1.00667 1.01056 1.02141 1.02406 1.02860 1.04310 1.04666 1.05355 1.06014 1.07069 1.07536 1.08678 1.08873 1.09435 1.10095 1.11066 1.12216 1.12781 1.12964 1.13574 1.13866 1.15046 1.15666 1.16948 1.17838 1.18457 1.18985 1.19518 1.20337 1.20860 1.22224 1.22493 1.23500 1.23845 1.24636 1.25368 1.26130 1.27360 1.28490 1.28559 1.29047 1.29853 1.31013 1.31245 1.31804 1.32516 1.34320 1.34872 1.36107 1.36633 1.36809 1.37963 1.38339 1.39299 1.40248 1.40975 1.42212 1.42991 1.43463 1.44345 1.44777 1.46528 1.47599 1.48700 1.49471 1.50879 1.51181 1.51523 1.52953 1.53989 1.55179 1.55440 1.55968 1.56836 1.57762 1.58868 1.59258 1.59674 1.61358 1.61856 1.63170 1.64666 1.65211 1.65871 1.66896 1.69350 1.70019 1.70975 1.72393 1.72887 1.75078 1.78379 1.79890 1.80663 1.82102 1.83123 1.83782 1.85555 1.88577 1.90588 1.91916 1.92666 1.95283 1.99780 2.01667 2.02707 2.04830 2.09516 2.11631 2.13499 2.14234 2.15950 2.17069 2.18575 2.20143 2.22184 2.23408 2.25166 2.26658 2.29842 2.30487 2.31722 2.35112 2.36568 2.41045 2.42851 2.53240 2.56127 2.61256 2.65749 2.69936 2.70034 2.71883 2.73837 2.74698 2.75706 2.77535 2.78918 2.80103 2.80930 2.82550 2.83986 2.84908 2.85713 2.89910 2.95014 2.97984 2.98797 3.02029 3.05034 3.09047 3.12634 3.14188 3.14498 3.15051 3.16123 3.17452 3.19367 3.22350 3.23952 3.27117 3.27706 3.28421 3.29327 3.31331 3.32701 3.32862 3.34146 3.35159 3.36062 3.37872 3.37915 3.39447 3.40114 3.40907 3.41160 3.43586 3.44832 3.46407 3.46776 3.47229 3.48985 3.50083 3.50191 3.51118 3.52093 3.53526 3.54153 3.56402 3.57046 3.57997 3.58992 3.60202 3.60653 3.63347 3.65177 3.68353 3.70730 3.71893 3.77769 3.80816 3.83333 3.84707 3.86121 3.89005 3.94821 4.00341 4.01954 4.03348 4.03976 4.05379 4.06119 4.09615 4.13233 4.14232 4.15464 4.16406 4.17144 4.19124 4.19620 4.21853 4.22520 4.25254 4.27850 4.28792 4.29969 4.30525 4.31129 4.33093 4.34280 4.35705 4.40315 4.42177 4.45637 4.48121 4.60440 4.62844 4.63193 4.64183 4.64846 4.65406 4.66769 4.66977 4.67530 4.70944 4.71287 4.71764 4.72553 4.75177 4.75925 4.76641 4.78254 4.79495 4.81122 4.82306 4.83737 4.85078 4.86794 4.87999 4.88698 4.89480 4.90141 4.90486 4.94522 4.95236 4.97300 4.99764 5.03547 5.04039 5.04663 5.06588 5.07464 5.09221 5.09500 5.11305 5.12576 5.14335 5.15404 5.16118 5.16714 5.18235 5.20269 5.22760 5.23681 5.24410 5.26208 5.26755 5.28342 5.28531 5.29031 5.29876 5.30187 5.33310 5.33960 5.35441 5.36562 5.37438 5.37934 5.39469 5.39748 5.41086 5.41828 5.42459 5.42971 5.43834 5.44052 5.44589 5.46400 5.47112 5.47847 5.48455 5.49463 5.50367 5.53199 5.55598 5.56383 5.57881 5.58532 5.59559 5.60178 5.60635 5.61029 5.62556 5.62777 5.65801 5.66929 5.68085 5.70305 5.70804 5.73071 5.74598 5.75339 5.75982 5.78705 5.78899 5.80058 5.82244 5.83592 5.86815 5.89055 5.89648 5.91566 5.94448 5.98470 6.09380 6.39031 6.44935 6.47579 6.48486 6.53125 6.58532 6.64026 6.64344 6.64491 6.65507 6.67376 6.71591 6.74016 6.74366 6.75607 6.78474 6.86345 6.89840 6.91534 6.93400 6.93870 6.95755 6.96090 6.97351 6.98631 6.99335 7.00299 7.00888 7.01320 7.04217 7.04937 7.05753 7.07547 7.08428 7.09609 7.13824 7.15392 7.16393 7.17927 7.22763 7.34697 7.36220 7.39855 7.43217 7.45275 7.64390 8.03211 8.04633 14.36356 14.37344 14.38217 14.38489 14.38671 14.38760 14.39815 14.40244 14.40569 14.40891 14.41116 14.41630 14.43313 14.44163 14.44446 14.45051 14.45349 14.45562 14.47259 14.47484 14.48404 14.48614 14.50174 14.50700 14.52673 14.55486 14.60061 14.66184 14.66683 14.67027 14.67593 14.68075 14.69357 14.71399 14.72359 14.78351 14.95461 15.02511 15.04249 15.05898 15.06160 15.06790 15.07720 15.08784 15.09138 15.99918 19.32324 19.33550 19.35903 19.36288 19.37677 19.38135 19.40045 19.40960 19.43965 19.45714 19.50990 19.54448 19.57685 19.61076 19.62064 49.99956 50.01090 50.01759 50.03530 50.04030 50.06844 50.07719 50.10893 50.11037 66.98524 67.06322 67.07688 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 1.272633 -0.419641 -0.503098 -0.456344 -1.160146 0.735273 0.604971 0.364769 0.330678 0.287245 -0.753905 0.454936 -1.068092 0.560676 0.306256 0.511927 -0.771970 0.416769 -0.794227 0.395312 -0.682692 0.366509 -0.810612 0.509235 0.293183 -0.832045 0.304456 0.510952 -0.741873 0.449496 0.319369 -0.00000 4.6464 1.3644 3.2728 5.8448 -96.5028 -87.8523 -73.1088 1.3788 -5.2250 8.9306 -10.6815 -2.0310 12.7125 1.3788 -5.2250 8.9306 73.5799 -21.2004 50.6481 -12.0917 32.0559 40.0596 14.1342 22.9442 -48.2370 -20.9684 -2239.9728 -1591.1764 -641.0396 54.0423 -95.4878 34.5684 67.1964 46.0722 64.5829 -763.1520 -546.7129 -326.5439 -2.5439 -45.4790 -33.6257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0867317 RMSD=8.892e-09 Dipole=-0.7875658,1.7140961,1.3150934 Quadrupole=-0.9533563,-8.8327023,9.7860586,2.6977637,6.0742429,2.4584773 PG=C01 [X(B1F3H18O9)] 0 1.1882721151 -1.9228753684 -0.6200384413 0 0.8888205697 -2.9324765216 0.3135893416 0 2.3083751352 -1.190455751 -0.1663844239 0 1.4359233599 -2.4548602661 -1.8819230171 0 -0.0131244775 -1.0282862184 -0.7177478193 0 -0.2823128247 -0.582256069 0.1782837753 0 0.0740343641 -0.3023487713 -1.4215309618 0 -0.800409901 2.2935622431 -1.6961196489 0 2.572378948 0.6852679299 -0.5613633345 0 1.382157727 -1.6857160052 3.4170121333 0 0.3144227497 0.9268000224 -2.3832085636 0 1.1646132549 1.2483313528 -1.9900448542 0 -0.5977795587 0.0457639193 1.5015679277 0 -1.5792042347 0.1009130578 1.6332407994 0 0.4989012463 0.696180778 -3.3028801913 0 -0.2391570558 -0.5925998152 2.1608425715 0 2.4310509707 1.6059876728 -0.8321160905 0 1.8626805014 1.9789201651 -0.1249336361 0 -1.2066169651 2.9458131888 -1.095591225 0 -0.6343871309 2.9084726257 -0.3024233141 0 0.5593159668 -1.9444898848 2.982850562 0 0.8348616844 -2.4091739663 2.1762814008 0 -3.2721241644 0.3161322736 1.7188235341 0 -3.4604151809 0.9141875326 0.9560231407 0 -3.7087407288 -0.5172017655 1.5027851148 0 -3.670725024 1.9933631266 -0.3994046807 0 -4.208127618 2.7571191747 -0.1563576453 0 -2.7880423962 2.3617910628 -0.6464637899 0 0.5546401923 2.4775175719 1.0321706376 0 0.1603982788 1.6306562427 1.3413037624 0 0.713983905 3.0097106017 1.8210316705