Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF89 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7528,.4625,.6209;.4632,.6842,1.949;.5619,1.6058,-.1516;2.0491,-.018,.4642;-.2405,-.5698,.1042;-.1702,-1.4889,.5365;-.3266,-.6345,-.9236;-1.2078,2.3187,-.2581;-2.4868,1.5416,-1.8473;1.6216,-1.2157,3.3955;-.496,-.6336,-2.3867;-1.2781,-.0499,-2.5888;.0745,-2.8099,1.2839;.404,-3.5281,.7401;.2672,-.2161,-2.7933;.7906,-2.5944,1.9266;-2.5294,.9943,-2.6642;-2.6043,1.6079,-3.3962;-2.1605,2.4032,-.3999;-2.5572,1.981,.365;2.0636,-1.8589,2.8338;2.4838,-1.3146,2.1577; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212288/Gau-28867.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212288/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF89/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-BF3 CONF89 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3773 1.393 1.3914 1.5229 1.0181 1.0334 1.5373 1.4729 0.9669 0.9842 1.7158 0.9616 0.9966 0.9603 1.6315 0.9592 0.9861 1.7276 0.9581 0.9595 0.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 111.9533 111.1081 107.4038 110.4041 106.1903 109.5968 115.0128 115.7321 111.8135 106.9829 109.2382 106.4449 114.9909 104.1604 106.4759 106.5254 106.3422 120.3401 105.5007 104.5974 111.8867 104.6439 103.4304 101.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 22 8 4 2 1 22 8 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9993 171.1418 170.4389 166.1835 178.9194 180.6346 178.2438 180.3348 182.0204 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -64.2195 162.9327 175.8484 43.0006 56.5915 -76.2563 -94.6737 19.3751 129.5439 -116.4072 -112.3431 2.5433 20.969 135.8554 24.0611 143.4236 -90.4754 28.8872 66.521 -39.0733 -174.5099 79.8959 26.4093 -85.2822 -101.043 147.2655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 668.3094973088 22 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= 292 RedAO= T EigKep= 2.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 37 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00086 0.00142 0.00252 0.00569 0.00632 0.01232 0.01313 0.01711 0.01907 0.02102 0.02271 0.02529 0.02722 0.02840 0.03291 0.03366 0.03530 0.04320 0.04690 0.05172 0.06625 0.06962 0.07476 0.07588 0.08267 0.09418 0.10024 0.11347 0.11652 0.11915 0.12314 0.13498 0.14311 0.15260 0.15678 0.16539 0.16905 0.19488 0.23307 0.25592 0.27306 0.35620 0.41341 0.41562 0.44480 0.45439 0.47721 0.49782 0.50149 0.50909 0.54121 0.54766 0.55159 0.55469 0.55654 0.55813 0.56012 1.12517 3.11640 -5.26812089e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.60197 2.64640 2.66326 2.88730 1.90866 1.92819 2.99612 2.89580 1.83869 1.86115 3.27869 1.82001 1.87308 1.81927 3.18644 1.81725 1.86689 3.27515 1.81560 1.81789 1.83748 1.97823 1.93769 1.87780 1.92393 1.84917 1.89246 1.98418 1.98721 1.93657 1.90060 1.97059 1.86098 2.12729 1.84010 1.87430 1.89928 1.87180 2.23063 1.88705 1.84665 2.10330 1.98164 1.83088 1.76041 3.00248 3.09186 2.95213 2.93943 2.85914 3.10599 3.15566 3.14301 3.18003 3.17646 -1.04520 2.99708 3.11689 0.87599 1.05185 -1.18905 -1.63850 0.41419 2.36103 -1.86947 -2.31331 -0.20177 -0.07855 2.03300 0.49895 2.77242 -1.58981 0.68366 1.58305 -0.31648 -2.46227 1.92138 0.23189 -1.84946 -2.20902 1.99282 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00009 -0.00009 0.00000 0.00001 -0.00008 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00014 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00007 0.00001 -0.00008 -0.00009 -0.00001 0.00000 -0.00006 -0.00001 0.00006 -0.00002 -0.00005 -0.00002 -0.00001 -0.00010 0.00011 -0.00004 -0.00014 -0.00003 -0.00005 0.00004 -0.00001 0.00014 -0.00001 0.00002 -0.00005 -0.00007 0.00005 -0.00017 -0.00022 -0.00016 -0.00022 -0.00020 -0.00025 -0.00003 -0.00015 -0.00008 -0.00021 0.00046 0.00037 0.00055 0.00047 0.00025 0.00024 0.00043 0.00041 -0.00023 -0.00017 -0.00027 -0.00021 -0.00022 -0.00014 -0.00020 -0.00011 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00000 0.00006 -0.00001 -0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00000 0.00008 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00005 -0.00001 0.00000 -0.00010 0.00000 0.00006 -0.00006 -0.00003 0.00010 -0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00004 -0.00003 0.00005 0.00003 -0.00009 0.00002 0.00000 -0.00010 -0.00001 0.00008 0.00009 0.00002 0.00006 0.00009 0.00005 0.00008 0.00007 0.00010 0.00015 0.00010 0.00017 0.00012 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 0.00008 0.00002 0.00019 -0.00008 -0.00011 -0.00006 -0.00008 -0.00006 -0.00003 -0.00015 -0.00012 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00010 -0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00002 -0.00013 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00019 -0.00000 0.00006 -0.00012 -0.00004 0.00015 -0.00002 -0.00005 -0.00003 -0.00002 -0.00006 0.00010 0.00000 -0.00018 0.00002 -0.00002 -0.00005 0.00001 0.00014 -0.00010 0.00000 0.00003 0.00002 0.00007 -0.00011 -0.00014 -0.00011 -0.00014 -0.00013 -0.00016 0.00013 -0.00005 0.00009 -0.00009 0.00046 0.00035 0.00055 0.00043 0.00017 0.00033 0.00045 0.00060 -0.00031 -0.00028 -0.00033 -0.00029 -0.00028 -0.00017 -0.00035 -0.00024 2.60199 2.64638 2.66326 2.88730 1.90868 1.92822 2.99609 2.89570 1.83869 1.86115 3.27865 1.82001 1.87307 1.81927 3.18652 1.81725 1.86691 3.27502 1.81560 1.81789 1.83749 1.97822 1.93766 1.87781 1.92393 1.84918 1.89247 1.98419 1.98722 1.93657 1.90052 1.97040 1.86098 2.12736 1.83997 1.87425 1.89943 1.87178 2.23059 1.88703 1.84662 2.10324 1.98174 1.83089 1.76024 3.00251 3.09184 2.95208 2.93944 2.85929 3.10589 3.15566 3.14303 3.18004 3.17653 -1.04531 2.99695 3.11678 0.87585 1.05173 -1.18920 -1.63837 0.41414 2.36112 -1.86956 -2.31285 -0.20142 -0.07800 2.03343 0.49912 2.77275 -1.58936 0.68427 1.58274 -0.31675 -2.46260 1.92109 0.23161 -1.84963 -2.20937 1.99258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001089 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.885676e-09 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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3769 1.4004 1.4093 1.5279 1.01 1.0204 1.5855 1.5324 0.973 0.9849 1.735 0.9631 0.9912 0.9627 1.6862 0.9616 0.9879 1.7331 0.9608 0.962 0.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 113.3443 111.0216 107.5898 110.2329 105.9495 108.43 113.685 113.8588 110.957 108.8966 112.9066 106.6264 121.8848 105.4297 107.3894 108.8206 107.2462 127.8059 108.1203 105.805 120.5103 113.5394 104.902 100.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 9 12 16 6 7 9 12 13 11 19 17 21 13 11 19 17 22 8 4 2 1 22 8 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1504 169.1446 168.4168 163.8168 177.9603 180.8059 180.0811 182.2021 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 -59.8857 171.7201 178.5848 50.1906 60.2668 -68.1274 -93.879 23.7313 135.2769 -107.1128 -132.5431 -11.5606 -4.5003 116.4821 28.5877 158.848 -91.0893 39.1711 90.7021 -18.1329 -141.0778 110.0871 13.2862 -105.9663 -126.5675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210972090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7528,.4625,.6209;.4632,.6842,1.949;.5619,1.6058,-.1516;2.0491,-.018,.4642;-.2405,-.5698,.1042;-.1702,-1.4889,.5365;-.3266,-.6345,-.9236;-1.2078,2.3187,-.2581;-2.4868,1.5416,-1.8473;1.6216,-1.2157,3.3955;-.496,-.6336,-2.3867;-1.2781,-.0499,-2.5888;.0745,-2.8099,1.2839;.404,-3.5281,.7401;.2672,-.2161,-2.7933;.7906,-2.5944,1.9266;-2.5294,.9943,-2.6642;-2.6043,1.6079,-3.3962;-2.1605,2.4032,-.3999;-2.5572,1.981,.365;2.0636,-1.8589,2.8338;2.4838,-1.3146,2.1577; 0.000000 1.377300 0.000000 1.392991 2.296059 0.000000 1.391357 2.283215 2.286422 0.000000 1.522923 2.339017 2.332969 2.382550 0.000000 2.160351 2.668095 3.253775 2.663525 1.018141 0.000000 2.180354 3.258006 2.530673 2.819598 1.033450 1.698998 0.000000 2.839396 3.214848 1.910875 4.073009 3.067671 4.025707 3.152889 0.000000 4.213280 4.883619 3.489166 5.324492 3.648640 4.498191 3.202366 2.182966 0.000000 3.357007 2.653999 4.654666 3.195315 3.836278 3.385083 4.773671 5.817748 7.208927 0.000000 3.436072 4.631962 3.336141 3.870940 2.504791 3.063159 1.472857 3.708627 2.997682 6.185199 0.000000 3.832700 4.915609 3.473765 4.515800 2.932506 3.614750 2.005027 3.323793 2.131630 6.751278 0.996648 0.000000 3.407087 3.578009 4.668705 3.516550 2.551215 1.537300 3.125104 5.506770 5.941380 3.064980 4.305176 4.944196 0.000000 4.007608 4.382757 5.213204 3.886360 3.093749 2.128243 3.416862 6.146533 6.383869 3.725726 4.354872 5.099960 0.959237 0.000000 3.514735 4.831046 3.222563 3.718328 2.962904 3.591598 2.005889 3.876647 3.401376 6.413690 0.960314 1.567611 4.836184 4.844950 0.000000 3.324280 3.294963 4.691811 3.218780 2.912579 2.019262 3.634984 5.736301 6.487708 2.179229 4.909620 5.580624 0.986109 1.558554 5.311134 0.000000 4.674108 5.507558 4.030250 5.636849 3.917848 4.687956 3.245729 3.047918 0.984205 7.670353 2.619511 1.631481 6.069522 6.375450 3.050025 6.706442 0.000000 5.359000 6.231671 4.533410 6.260992 4.752140 5.566117 4.041011 3.507544 1.554760 8.482782 3.238594 2.271314 6.971062 7.248288 3.454829 7.583977 0.958105 0.000000 3.646334 3.918698 2.847609 4.932514 3.574859 4.470719 3.586792 0.966862 1.715760 6.465739 3.992544 3.404103 5.916669 6.561816 4.299198 6.252836 2.692230 3.131630 0.000000 3.650713 3.648824 3.183800 5.022380 3.455714 4.215210 3.671071 1.524182 2.256528 6.071709 4.319310 3.805990 5.542840 6.265804 4.772779 5.880573 3.185886 3.779864 0.959524 0.000000 3.464656 3.132317 4.813721 3.000700 3.797504 3.225516 4.618459 6.141187 7.360860 0.961593 5.941886 6.621504 2.695050 3.150243 6.131091 1.727553 7.711273 8.521749 6.816553 6.495548 0.000000 2.918209 2.849798 4.189889 2.176720 3.491861 3.114816 4.225541 5.715288 6.993186 1.511724 5.476697 6.187154 2.967224 3.351849 5.534682 2.134992 7.328925 8.079280 6.475531 6.283828 0.964315 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5415,-.7637,.4019;1.1584,-1.5493,-.5463;-.6286,-1.348,.8812;1.4059,-.4757,1.4535;.1206,.5302,-.2822;.8877,1.1038,-.6276;-.5849,1.0943,.2198;-2.05,-1.636,-.3631;-3.4727,-.0013,-.6262;3.6921,-.7876,-.7569;-1.6602,1.8245,.9126;-2.52,1.5402,.4965;2.1563,1.8451,-1.0795;2.3231,2.6751,-.6285;-1.6952,1.5413,1.8295;2.8923,1.2382,-.8297;-3.7824,.8707,-.291;-4.6068,.7056,.1683;-2.7291,-1.4922,-1.0362;-2.2432,-1.4345,-1.8615;3.8753,-.0312,-.1922;3.404,-.2406,.6226; 1.2734409 0.5066044 0.4412389 -24.65306 -24.64657 -24.64386 -19.17077 -19.15758 -19.15538 -19.15511 -19.14980 -19.14512 -6.86674 -1.21051 -1.16710 -1.16162 -1.07587 -1.05606 -1.04969 -1.04295 -1.03727 -1.02732 -0.60275 -0.59610 -0.57354 -0.57040 -0.56306 -0.56065 -0.55790 -0.53458 -0.51152 -0.50428 -0.45792 -0.44860 -0.43891 -0.42484 -0.42043 -0.41698 -0.41475 -0.39948 -0.39406 -0.38846 -0.37444 -0.37120 -0.35511 -0.35359 -0.34557 -0.34482 -0.33919 -0.02086 -0.00335 0.01277 0.02794 0.04038 0.05738 0.07195 0.08562 0.10799 0.11129 0.11675 0.12287 0.12907 0.13632 0.13862 0.14312 0.14953 0.15781 0.16366 0.17348 0.17492 0.18050 0.18819 0.19590 0.20629 0.21230 0.22222 0.22645 0.22877 0.24379 0.25084 0.25467 0.25588 0.26840 0.27307 0.28229 0.28798 0.29201 0.29929 0.31071 0.31339 0.31902 0.32405 0.33608 0.35496 0.35846 0.36161 0.38370 0.39496 0.40265 0.42680 0.43375 0.46127 0.46594 0.47635 0.48975 0.49177 0.49517 0.51407 0.51727 0.53984 0.54747 0.55796 0.57527 0.57764 0.59020 0.60281 0.61854 0.63243 0.67311 0.67872 0.75904 0.90093 0.90793 0.92835 0.93794 0.94213 0.95406 0.95856 0.97684 0.98089 0.99513 1.00803 1.02430 1.03459 1.04482 1.06594 1.07160 1.07721 1.09648 1.10365 1.19088 1.20165 1.22170 1.23728 1.26010 1.26304 1.27349 1.28971 1.29859 1.31136 1.34227 1.34412 1.34853 1.36595 1.37070 1.38362 1.38804 1.40213 1.41364 1.42025 1.43336 1.45374 1.45623 1.47189 1.48098 1.49346 1.50968 1.52943 1.55250 1.59775 1.60615 1.61481 1.62961 1.64835 1.65083 1.68821 1.70945 1.71681 1.73680 1.76898 1.83767 1.88139 1.94434 1.97552 1.98085 1.98655 2.00940 2.02254 2.03017 2.06429 2.08275 2.12351 2.22154 2.25877 2.27809 2.28445 2.30393 2.34696 2.36058 2.37274 2.40925 2.48513 2.54687 2.56784 2.61268 2.61820 2.63912 2.67500 2.70961 2.71818 2.73435 2.80736 2.88488 3.07339 3.08454 3.08572 3.09938 3.10294 3.13225 3.15352 3.16390 3.18503 3.21597 3.21995 3.25403 3.28393 3.28898 3.29216 3.31519 3.31932 3.45096 3.60407 3.65055 3.65609 3.70085 3.71511 3.77343 3.78405 3.79972 3.80424 3.81532 3.83029 3.84475 3.85806 3.87455 3.87920 3.88775 3.89392 3.89902 3.92814 3.97174 3.98223 4.09558 4.26610 4.28614 4.39215 4.64719 4.65876 4.94622 4.96359 4.97456 4.99334 5.00035 5.09416 5.31122 5.34470 5.38185 5.38389 5.38876 5.53964 5.58264 5.61605 5.63464 5.64311 5.66945 5.81468 6.30634 6.32097 6.36705 6.39491 6.40580 6.44507 6.46851 6.59222 6.65463 14.56364 49.85573 49.86233 49.87725 49.88617 49.91218 49.94845 66.83035 66.83991 66.85679 1-A. -1.2463 2.1194 0.4393 2.4976 -54.1817 -62.9297 -59.5952 1.6479 -5.2487 5.9315 4.7205 -4.0275 -0.6930 1.6479 -5.2487 5.9315 -60.0477 10.7851 2.8026 31.2087 2.3896 22.1349 -12.5403 -4.4985 2.9331 -2.1457 -1869.6324 -605.6112 -273.5668 -74.0068 -114.7376 54.5287 -10.5405 2.4873 41.2490 -433.5405 -359.5307 -157.4455 34.2207 -6.9900 -13.3538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5784,.4576,.8203;.3311,.5374,2.1724;.3067,1.6484,.1352;1.9026,.0438,.5721;-.3715,-.5879,.2381;-.2572,-1.5079,.6389;-.3637,-.6305,-.7814;-1.3199,2.3465,-.233;-2.4462,1.6354,-2.031;2.2578,-1.544,3.355;-.3956,-.6283,-2.3134;-1.1375,-.046,-2.6183;.0954,-2.8621,1.3842;.2009,-3.6912,.9085;.4102,-.2754,-2.7045;.9419,-2.6863,1.8624;-2.4295,1.0219,-2.8013;-2.6639,1.5349,-3.5791;-2.2033,2.5579,-.5818;-2.807,2.4674,.1617;2.3765,-1.9394,2.4849;2.4686,-1.1852,1.878; 0.000000 1.376901 0.000000 1.400413 2.320594 0.000000 1.409338 2.296584 2.304890 0.000000 1.527891 2.345596 2.339131 2.383738 0.000000 2.143460 2.623211 3.245595 2.660267 1.010019 0.000000 2.153311 3.251405 2.546086 2.724453 1.020355 1.672863 0.000000 2.877681 3.432907 1.807933 4.041660 3.119658 4.092222 3.174470 0.000000 4.320362 5.156355 3.502992 5.312389 3.794243 4.669125 3.321522 2.237640 0.000000 3.640298 3.072960 4.936167 3.223689 4.188420 3.701872 4.981644 6.388295 7.825979 0.000000 3.456607 4.691489 3.416493 3.749634 2.551932 3.083676 1.532393 3.745952 3.067467 6.325385 0.000000 3.875766 5.044595 3.540908 4.407787 3.006503 3.677131 2.077140 3.383299 2.210143 7.032241 0.991192 0.000000 3.401762 3.497686 4.685027 3.517105 2.589163 1.585479 3.143412 5.634596 6.192864 3.208957 4.347825 5.046848 0.000000 4.166864 4.415382 5.396316 4.118153 3.226058 2.247045 3.541559 6.330075 6.634806 3.850532 4.485281 5.245660 0.961648 0.000000 3.604129 4.944848 3.431553 3.614605 3.060641 3.625323 2.103206 3.996963 3.501964 6.460753 0.962715 1.566956 4.848526 4.976496 0.000000 3.332001 3.295697 4.709161 3.168830 2.960832 2.079226 3.594501 5.902164 6.731612 2.294475 4.843688 5.600987 0.987916 1.571178 5.191505 0.000000 4.741511 5.709090 4.062272 5.577058 4.008077 4.791035 3.328354 3.095449 0.984878 8.152013 2.664239 1.686193 6.243375 6.549442 3.123492 6.845935 0.000000 5.570300 6.560915 4.757476 6.348954 4.932793 5.730860 4.219849 3.696157 1.566573 9.043545 3.380374 2.398431 7.182100 7.460428 3.673188 7.773674 0.960772 0.000000 3.756983 4.253367 2.764255 4.950785 3.731443 4.669921 3.686376 0.972991 1.735008 7.226718 4.051966 3.473240 6.206922 6.859455 4.400417 6.585394 2.708620 3.200435 0.000000 3.991794 4.197125 3.219711 5.312516 3.908039 4.746879 4.056605 1.543374 2.372849 7.207050 4.639513 4.102788 6.190566 6.894500 5.107704 6.596020 3.318340 3.857953 0.961988 0.000000 3.427745 3.227349 4.762058 2.795767 3.798184 3.245027 4.459875 6.278468 7.512053 0.963107 5.694484 6.478825 2.695626 3.207355 5.793539 1.733136 7.733738 8.616769 7.113668 7.189306 0.000000 2.718516 2.760956 3.967441 1.880509 3.333517 3.011548 3.924547 5.593040 6.884161 1.534507 5.107056 5.875227 2.947518 3.516002 5.105348 2.141146 7.124522 7.970086 6.472077 6.642254 0.972355 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5414,-.8203,.2449;1.2336,-1.5948,-.6589;-.658,-1.4037,.6717;1.3476,-.496,1.3546;.1494,.4759,-.4626;.9384,1.0079,-.8014;-.4835,1.0661,.0779;-2.1791,-1.5927,-.287;-3.6267,.1092,-.4096;4.1512,-.7363,-.2184;-1.4931,1.9032,.8705;-2.4086,1.6725,.5687;2.3055,1.6847,-1.2333;2.477,2.6199,-1.0898;-1.463,1.7294,1.8169;3.0101,1.1793,-.7599;-3.8053,1.0365,-.1299;-4.7011,1.062,.2163;-3.0167,-1.475,-.768;-2.8359,-1.7348,-1.6764;3.8562,.0524,.2491;3.1359,-.2536,.8261; 1.2871963 0.4937360 0.4244084 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 -4.90349895e-01 8.33829146e-01 1.72816005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001217267 -0.000538511 -0.001636649 -0.001754890 -0.000890976 0.008267981 -0.003899303 0.005760595 -0.005365313 0.005974092 -0.005626449 0.000627064 -0.001759591 -0.002107692 -0.000384763 0.000151804 0.003530437 -0.001469629 0.000801794 0.000828190 0.003519189 0.005974960 -0.000242442 0.001185808 -0.000215552 0.002230889 0.001453822 -0.000998218 0.002806953 0.002877168 -0.000960265 -0.001940522 -0.000479163 0.000545919 -0.000284203 -0.000944257 -0.002168203 0.000282504 0.000563994 0.000552936 -0.003497636 -0.001247731 0.002280838 0.000880140 -0.002089616 0.001965950 -0.000876423 0.001433581 -0.000342506 -0.002487320 0.000006610 -0.001515363 0.002057115 -0.003035656 -0.002152519 0.000130459 -0.002992844 -0.002003231 -0.000554190 0.003671280 -0.001544708 -0.002963243 -0.000203259 0.002283324 0.003502324 -0.003757617 0.008267981 0.002633630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.547489956626 -783.547490950234 -0.000000993608 -783.547490951404 -0.000000001169 -783.547490962551 -0.000000011148 -783.547490962787 -0.000000000236 -783.547490962838 -0.000000000052 -783.547490963 6 7.811787423138e+02 -3.185691903385e+03 9.579022455958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT25126.800S Fri Sep 30 02:35:13 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 B F F F O H H H H H O H O H H H O H O H O H 0.845964 -0.385204 -0.350051 -0.346920 -0.926521 0.551459 0.566941 0.277287 0.411330 0.260822 -0.690592 0.453656 -0.678927 0.275662 0.270122 0.402577 -0.691041 0.277041 -0.538166 0.254644 -0.518801 0.278717 -0.00000 -24.65707 -24.65239 -24.64407 -19.17864 -19.15281 -19.15136 -19.14636 -19.14417 -19.13982 -6.87340 -1.21105 -1.17011 -1.16304 -1.07918 -1.04654 -1.04267 -1.03557 -1.02949 -1.02137 -0.60585 -0.59844 -0.56952 -0.56612 -0.56283 -0.55581 -0.55203 -0.53192 -0.51237 -0.50319 -0.45499 -0.44400 -0.43703 -0.42410 -0.42033 -0.41469 -0.41028 -0.39447 -0.39310 -0.38625 -0.37680 -0.37343 -0.35212 -0.34858 -0.33956 -0.33898 -0.33569 -0.01641 0.00013 0.01586 0.02883 0.04053 0.06041 0.07247 0.08653 0.10761 0.11251 0.12002 0.12232 0.13100 0.13994 0.14204 0.14392 0.15161 0.15875 0.16783 0.17566 0.17818 0.18355 0.19374 0.20011 0.21094 0.21542 0.22238 0.22731 0.23688 0.24335 0.25191 0.25471 0.26167 0.26321 0.27182 0.28107 0.28338 0.28861 0.29928 0.30843 0.31607 0.32317 0.32479 0.33490 0.34581 0.35366 0.35963 0.37080 0.38487 0.39361 0.40549 0.42592 0.45838 0.47308 0.47846 0.48700 0.49780 0.50322 0.50955 0.51857 0.54391 0.55230 0.56109 0.57181 0.57640 0.58912 0.60635 0.62293 0.63585 0.67212 0.67762 0.75812 0.90746 0.92663 0.93485 0.93950 0.95235 0.95799 0.96251 0.98398 0.98961 1.00582 1.01594 1.02677 1.04000 1.04946 1.06199 1.07142 1.07869 1.08973 1.10116 1.16910 1.22034 1.22805 1.25037 1.26364 1.27141 1.27272 1.28288 1.30754 1.31784 1.33018 1.33816 1.35053 1.35929 1.36565 1.38223 1.38941 1.40012 1.41179 1.42001 1.43393 1.44664 1.45394 1.46479 1.47521 1.48592 1.50853 1.51476 1.54041 1.58544 1.59269 1.60262 1.62234 1.63354 1.65889 1.69635 1.70979 1.72667 1.74394 1.77650 1.80336 1.85682 1.93100 1.96649 1.99307 1.99993 2.01357 2.02044 2.03185 2.04518 2.09253 2.17397 2.25114 2.27256 2.27840 2.28995 2.30856 2.32589 2.35546 2.38027 2.42037 2.44327 2.48359 2.50082 2.56595 2.57133 2.66770 2.67318 2.68726 2.69926 2.72402 2.79920 2.86062 3.07549 3.08290 3.09510 3.10245 3.11023 3.13470 3.16180 3.16993 3.18692 3.20630 3.22315 3.25994 3.27903 3.28309 3.28693 3.30305 3.30487 3.43017 3.62392 3.65744 3.67610 3.71171 3.71838 3.75450 3.77168 3.79170 3.80208 3.81873 3.82758 3.84262 3.86879 3.87712 3.87966 3.88034 3.88971 3.90138 3.92433 3.96094 3.98052 4.07956 4.24528 4.27163 4.38277 4.63898 4.65707 4.94187 4.95856 4.97314 4.98535 4.99252 5.08122 5.32083 5.35246 5.36704 5.37182 5.37817 5.49653 5.60614 5.62912 5.63021 5.63711 5.66356 5.76053 6.30775 6.32024 6.36794 6.40300 6.42829 6.45237 6.47230 6.59202 6.69549 14.54178 49.84880 49.85622 49.87501 49.88498 49.90894 49.93909 66.82367 66.83843 66.85072 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 B F F F O H H H H H O H O H H H O H O H O H 0.833672 -0.342351 -0.348857 -0.356110 -0.868809 0.530699 0.564895 0.290825 0.411744 0.261133 -0.699766 0.446035 -0.674046 0.277385 0.275061 0.400145 -0.700597 0.286404 -0.588138 0.269661 -0.559128 0.290141 -0.00000 -4.88985417e-01 8.16336165e-01 -2.74473759e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2429 2.0749 -0.0698 2.4197 -48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197 7.4846 -3.8146 -3.6700 0.3692 -4.0230 4.9197 -43.6298 10.0914 7.3679 25.3696 1.5607 -2.6874 -20.1044 -2.1729 -5.5194 -18.2733 -1719.1681 -610.9238 -260.5622 -161.9096 -124.6835 67.0520 -14.9743 16.4106 41.4346 -411.9820 -375.8211 -133.3897 37.1774 -7.9342 6.5541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.547491 7.75E-9 4.537E-6 -3.5232105,-1.1809449,4.7041555,-4.2650023,0.9071171,-2.9402672 C01 [X(B1F3H12O6)] -0.3973031 -0.4373392 -0.7464245 0.000006906 0.000002501 0.000003774 0.000003368 0.000002081 -0.000003467 0.000000536 -0.000000492 0.000000020 -0.000003812 0.000005045 0.000001413 -0.000010198 -0.000000629 0.000003939 0.000005015 -0.000003456 -0.000000979 0.000005081 0.000003129 -0.000009092 -0.000001430 -0.000001596 0.000003844 -0.000004415 0.000001772 -0.000007235 0.000001004 -0.000002401 -0.000000666 -0.000009972 -0.000000758 -0.000009002 0.000006489 -0.000006219 0.000002108 -0.000009247 -0.000008484 -0.000004558 0.000003147 -0.000000700 0.000003776 0.000002344 0.000001059 0.000008222 0.000003017 0.000007363 -0.000002921 0.000000904 0.000000330 0.000008720 0.000000616 0.000000133 0.000001264 -0.000001121 0.000002706 -0.000001962 0.000002815 -0.000000944 0.000000619 0.000002650 -0.000000006 0.000008286 -0.000003696 -0.000000433 -0.000006103 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5784,.4576,.8203;.3311,.5374,2.1724;.3067,1.6484,.1352;1.9026,.0438,.5721;-.3715,-.5879,.2381;-.2572,-1.5079,.6389;-.3637,-.6305,-.7814;-1.3199,2.3465,-.233;-2.4462,1.6354,-2.031;2.2578,-1.544,3.355;-.3956,-.6284,-2.3134;-1.1375,-.046,-2.6183;.0954,-2.8621,1.3842;.2009,-3.6912,.9085;.4102,-.2754,-2.7045;.9419,-2.6863,1.8624;-2.4295,1.0219,-2.8013;-2.6639,1.5349,-3.5791;-2.2033,2.5579,-.5818;-2.807,2.4674,.1617;2.3765,-1.9394,2.4849;2.4686,-1.1852,1.878; Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF89 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5784,.4576,.8203;.3311,.5374,2.1724;.3067,1.6484,.1352;1.9026,.0438,.5721;-.3715,-.5879,.2381;-.2572,-1.5079,.6389;-.3637,-.6305,-.7814;-1.3199,2.3465,-.233;-2.4462,1.6354,-2.031;2.2578,-1.544,3.355;-.3956,-.6283,-2.3134;-1.1375,-.046,-2.6183;.0954,-2.8621,1.3842;.2009,-3.6912,.9085;.4102,-.2754,-2.7045;.9419,-2.6863,1.8624;-2.4295,1.0219,-2.8013;-2.6639,1.5349,-3.5791;-2.2033,2.5579,-.5818;-2.807,2.4674,.1617;2.3765,-1.9394,2.4849;2.4686,-1.1852,1.878; Optimization 6Agua-BF3 CONF89 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF89/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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3769 1.4004 1.4093 1.5279 1.01 1.0204 1.5855 1.5324 0.973 0.9849 1.735 0.9631 0.9912 0.9627 1.6862 0.9616 0.9879 1.7331 0.9608 0.962 0.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 113.3443 111.0216 107.5898 110.2329 105.9495 108.43 113.685 113.8588 110.957 108.8966 112.9066 106.6264 121.8848 105.4297 107.3894 108.8206 107.2462 127.8059 108.1203 105.805 120.5103 113.5394 104.902 100.8642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 22 8 4 2 1 22 8 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1504 169.1446 168.4168 163.8168 177.9603 180.8059 180.0811 182.2021 181.998 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -59.8857 171.7201 178.5848 50.1906 60.2668 -68.1274 -93.879 23.7313 135.2769 -107.1128 -132.5431 -11.5606 -4.5003 116.4821 28.5877 158.848 -91.0893 39.1711 90.7021 -18.1329 -141.0778 110.0871 13.2862 -105.9663 -126.5675 114.18 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00061 0.00110 0.00184 0.00203 0.00381 0.00472 0.00677 0.00821 0.00877 0.01309 0.01394 0.01519 0.01655 0.01743 0.01923 0.02032 0.02189 0.02292 0.02563 0.02622 0.02950 0.03014 0.03275 0.03520 0.03757 0.04311 0.04785 0.05538 0.05976 0.06516 0.07432 0.07974 0.08400 0.09571 0.09918 0.11084 0.12172 0.13669 0.14732 0.18945 0.20979 0.29201 0.31314 0.35160 0.37402 0.38483 0.40957 0.43746 0.45280 0.46415 0.48906 0.49325 0.53703 0.53777 0.54092 0.54150 0.54472 0.93987 1.63620 Angle between quadratic step and forces= 77.26 degrees. 1 2 0.00088860 0.00000048 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.60197 2.64640 2.66326 2.88730 1.90866 1.92819 2.99612 2.89580 1.83869 1.86115 3.27869 1.82001 1.87308 1.81927 3.18644 1.81725 1.86689 3.27515 1.81560 1.81789 1.83748 1.97823 1.93769 1.87780 1.92393 1.84917 1.89246 1.98418 1.98721 1.93657 1.90060 1.97059 1.86098 2.12729 1.84010 1.87430 1.89928 1.87180 2.23063 1.88705 1.84665 2.10330 1.98164 1.83088 1.76041 3.00248 3.09186 2.95213 2.93943 2.85914 3.10599 3.15566 3.14301 3.18003 3.17646 -1.04520 2.99708 3.11689 0.87599 1.05185 -1.18905 -1.63850 0.41419 2.36103 -1.86947 -2.31331 -0.20177 -0.07855 2.03300 0.49895 2.77242 -1.58981 0.68366 1.58305 -0.31648 -2.46227 1.92138 0.23189 -1.84946 -2.20902 1.99282 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00007 0.00011 -0.00017 -0.00000 -0.00002 0.00015 -0.00001 -0.00002 0.00001 0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00000 -0.00004 0.00003 0.00013 -0.00003 0.00003 -0.00037 -0.00057 -0.00003 0.00021 -0.00022 -0.00006 0.00051 -0.00000 -0.00013 -0.00033 -0.00004 -0.00003 0.00016 0.00003 -0.00016 0.00009 -0.00010 -0.00019 0.00002 0.00020 -0.00021 -0.00003 -0.00004 -0.00004 0.00012 -0.00063 -0.00076 -0.00061 -0.00074 -0.00059 -0.00072 0.00009 -0.00056 -0.00010 -0.00075 0.00073 0.00064 0.00094 0.00085 0.00067 0.00131 0.00159 0.00223 -0.00022 -0.00026 -0.00013 -0.00017 -0.00065 -0.00025 -0.00094 -0.00054 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00007 0.00011 -0.00017 -0.00000 -0.00002 0.00015 -0.00001 -0.00002 0.00001 0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00000 -0.00004 0.00003 0.00013 -0.00003 0.00003 -0.00037 -0.00057 -0.00003 0.00021 -0.00022 -0.00006 0.00051 -0.00000 -0.00013 -0.00033 -0.00004 -0.00003 0.00016 0.00003 -0.00016 0.00009 -0.00010 -0.00019 0.00002 0.00020 -0.00021 -0.00003 -0.00004 -0.00004 0.00012 -0.00063 -0.00076 -0.00061 -0.00074 -0.00059 -0.00072 0.00009 -0.00056 -0.00010 -0.00075 0.00073 0.00064 0.00094 0.00085 0.00067 0.00131 0.00159 0.00223 -0.00022 -0.00026 -0.00013 -0.00017 -0.00065 -0.00025 -0.00094 -0.00054 2.60196 2.64641 2.66323 2.88732 1.90865 1.92826 2.99623 2.89564 1.83869 1.86113 3.27884 1.82000 1.87306 1.81927 3.18652 1.81725 1.86690 3.27514 1.81560 1.81789 1.83749 1.97821 1.93768 1.87785 1.92392 1.84912 1.89249 1.98431 1.98718 1.93659 1.90023 1.97002 1.86095 2.12750 1.83988 1.87424 1.89979 1.87180 2.23051 1.88672 1.84661 2.10327 1.98180 1.83092 1.76025 3.00257 3.09176 2.95194 2.93945 2.85934 3.10579 3.15563 3.14297 3.17999 3.17658 -1.04583 2.99632 3.11629 0.87525 1.05126 -1.18977 -1.63841 0.41363 2.36092 -1.87022 -2.31258 -0.20113 -0.07760 2.03384 0.49962 2.77373 -1.58822 0.68589 1.58283 -0.31674 -2.46241 1.92121 0.23124 -1.84971 -2.20996 1.99228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.002274 0.000889 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.639257e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 663.0838690041 22 22 22 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) -0.0204444911 0.000000 1.376901 0.000000 1.400413 2.320594 0.000000 1.409338 2.296584 2.304890 0.000000 1.527891 2.345596 2.339131 2.383738 0.000000 2.143460 2.623211 3.245595 2.660267 1.010019 0.000000 2.153311 3.251405 2.546086 2.724453 1.020355 1.672863 0.000000 2.877681 3.432907 1.807933 4.041660 3.119658 4.092222 3.174470 0.000000 4.320362 5.156355 3.502992 5.312389 3.794243 4.669125 3.321522 2.237640 0.000000 3.640298 3.072960 4.936167 3.223689 4.188420 3.701872 4.981644 6.388295 7.825979 0.000000 3.456607 4.691489 3.416493 3.749634 2.551932 3.083676 1.532393 3.745952 3.067467 6.325385 0.000000 3.875766 5.044595 3.540908 4.407787 3.006503 3.677131 2.077140 3.383299 2.210143 7.032241 0.991192 0.000000 3.401762 3.497686 4.685027 3.517105 2.589163 1.585479 3.143412 5.634596 6.192864 3.208957 4.347825 5.046848 0.000000 4.166864 4.415382 5.396316 4.118153 3.226058 2.247045 3.541559 6.330075 6.634806 3.850532 4.485281 5.245660 0.961648 0.000000 3.604129 4.944848 3.431553 3.614605 3.060641 3.625323 2.103206 3.996963 3.501964 6.460753 0.962715 1.566956 4.848526 4.976496 0.000000 3.332001 3.295697 4.709161 3.168830 2.960832 2.079226 3.594501 5.902164 6.731612 2.294475 4.843688 5.600987 0.987916 1.571178 5.191505 0.000000 4.741511 5.709090 4.062272 5.577058 4.008077 4.791035 3.328354 3.095449 0.984878 8.152013 2.664239 1.686193 6.243375 6.549442 3.123492 6.845935 0.000000 5.570300 6.560915 4.757476 6.348954 4.932793 5.730860 4.219849 3.696157 1.566573 9.043545 3.380374 2.398431 7.182100 7.460428 3.673188 7.773674 0.960772 0.000000 3.756983 4.253367 2.764255 4.950785 3.731443 4.669921 3.686376 0.972991 1.735008 7.226718 4.051966 3.473240 6.206922 6.859455 4.400417 6.585394 2.708620 3.200435 0.000000 3.991794 4.197125 3.219711 5.312516 3.908039 4.746879 4.056605 1.543374 2.372849 7.207050 4.639513 4.102788 6.190566 6.894500 5.107704 6.596020 3.318340 3.857953 0.961988 0.000000 3.427745 3.227349 4.762058 2.795767 3.798184 3.245027 4.459875 6.278468 7.512053 0.963107 5.694484 6.478825 2.695626 3.207355 5.793539 1.733136 7.733738 8.616769 7.113668 7.189306 0.000000 2.718516 2.760956 3.967441 1.880509 3.333517 3.011548 3.924547 5.593040 6.884161 1.534507 5.107056 5.875227 2.947518 3.516002 5.105348 2.141146 7.124522 7.970086 6.472077 6.642254 0.972355 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5414,-.8203,.2449;1.2336,-1.5948,-.6589;-.658,-1.4037,.6717;1.3476,-.496,1.3546;.1494,.4759,-.4626;.9384,1.0079,-.8014;-.4835,1.0661,.0779;-2.1791,-1.5927,-.287;-3.6267,.1092,-.4096;4.1512,-.7363,-.2184;-1.4931,1.9032,.8705;-2.4086,1.6725,.5687;2.3055,1.6847,-1.2333;2.477,2.6199,-1.0898;-1.463,1.7294,1.8169;3.0101,1.1793,-.7599;-3.8053,1.0365,-.1299;-4.7011,1.062,.2163;-3.0167,-1.475,-.768;-2.8359,-1.7348,-1.6764;3.8562,.0524,.2491;3.1359,-.2536,.8261; 1.2871963 0.4937360 0.4244084 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= 292 RedAO= T EigKep= 2.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547490962825 -783.547490963 1 7.811787470945e+02 -3.185691914356e+03 9.579022517854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 9.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.44D+00 2.34D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.94D-02 2.48D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.22D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.43D-07 5.58D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.25D-10 1.75D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.84D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.311 -1.011 64.731 -1.027 1.321 59.069 81.155 -1.296 75.645 -1.989 2.158 74.532 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5589S Fri Sep 30 02:47:25 2022 -24.65707 -24.65239 -24.64407 -19.17864 -19.15281 -19.15136 -19.14636 -19.14417 -19.13982 -6.87340 -1.21105 -1.17011 -1.16304 -1.07918 -1.04654 -1.04267 -1.03557 -1.02949 -1.02137 -0.60585 -0.59844 -0.56952 -0.56612 -0.56283 -0.55581 -0.55203 -0.53192 -0.51237 -0.50319 -0.45499 -0.44400 -0.43703 -0.42410 -0.42033 -0.41469 -0.41028 -0.39447 -0.39310 -0.38625 -0.37680 -0.37343 -0.35212 -0.34858 -0.33956 -0.33898 -0.33569 -0.01641 0.00013 0.01586 0.02883 0.04053 0.06041 0.07247 0.08653 0.10761 0.11251 0.12002 0.12232 0.13100 0.13994 0.14204 0.14392 0.15161 0.15875 0.16783 0.17566 0.17818 0.18355 0.19374 0.20011 0.21094 0.21542 0.22238 0.22731 0.23688 0.24335 0.25191 0.25471 0.26167 0.26321 0.27182 0.28107 0.28338 0.28861 0.29928 0.30843 0.31607 0.32317 0.32479 0.33490 0.34581 0.35366 0.35963 0.37080 0.38487 0.39361 0.40549 0.42592 0.45838 0.47308 0.47846 0.48700 0.49780 0.50322 0.50955 0.51857 0.54391 0.55230 0.56109 0.57181 0.57640 0.58912 0.60635 0.62293 0.63585 0.67212 0.67762 0.75812 0.90746 0.92663 0.93485 0.93950 0.95235 0.95799 0.96251 0.98398 0.98961 1.00582 1.01594 1.02677 1.04000 1.04946 1.06199 1.07142 1.07869 1.08973 1.10116 1.16910 1.22034 1.22805 1.25037 1.26364 1.27141 1.27272 1.28288 1.30754 1.31784 1.33018 1.33816 1.35053 1.35929 1.36565 1.38223 1.38941 1.40012 1.41179 1.42001 1.43393 1.44664 1.45394 1.46479 1.47521 1.48592 1.50853 1.51476 1.54041 1.58544 1.59269 1.60262 1.62234 1.63354 1.65889 1.69635 1.70979 1.72667 1.74394 1.77650 1.80336 1.85682 1.93100 1.96649 1.99307 1.99993 2.01357 2.02044 2.03185 2.04518 2.09253 2.17397 2.25114 2.27256 2.27840 2.28995 2.30856 2.32589 2.35546 2.38027 2.42037 2.44327 2.48359 2.50082 2.56595 2.57133 2.66770 2.67318 2.68726 2.69926 2.72402 2.79920 2.86062 3.07549 3.08290 3.09510 3.10245 3.11023 3.13470 3.16180 3.16993 3.18692 3.20630 3.22315 3.25994 3.27903 3.28309 3.28693 3.30305 3.30487 3.43017 3.62392 3.65744 3.67610 3.71171 3.71838 3.75450 3.77168 3.79170 3.80208 3.81873 3.82758 3.84262 3.86879 3.87712 3.87966 3.88034 3.88971 3.90138 3.92433 3.96094 3.98052 4.07956 4.24528 4.27163 4.38277 4.63898 4.65707 4.94187 4.95856 4.97314 4.98535 4.99252 5.08122 5.32083 5.35246 5.36704 5.37182 5.37817 5.49653 5.60614 5.62912 5.63021 5.63711 5.66356 5.76053 6.30775 6.32024 6.36794 6.40300 6.42829 6.45237 6.47230 6.59202 6.69549 14.54178 49.84880 49.85622 49.87501 49.88498 49.90894 49.93909 66.82367 66.83843 66.85072 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 B F F F O H H H H H O H O H H H O H O H O H 0.833673 -0.342351 -0.348857 -0.356110 -0.868809 0.530699 0.564895 0.290825 0.411744 0.261133 -0.699766 0.446036 -0.674046 0.277385 0.275061 0.400145 -0.700597 0.286404 -0.588138 0.269661 -0.559128 0.290141 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.833673 -0.342351 -0.348857 -0.356110 0.226785 0.021331 0.003484 -0.002449 -0.027652 -0.007854 -0.00000 -4.88985232e-01 8.16336123e-01 -2.74473479e-02 7.53111755e+01 -1.01118484e+00 6.47314557e+01 -1.02718950e+00 1.32132630e+00 5.90694564e+01 -1.4629 -0.0009 -0.0006 -0.0005 0.8360 4.2999 14.3006 28.8250 34.9426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2756 28.7826 34.9363 44.1187 58.3377 72.5653 75.3059 98.7575 148.5738 188.7802 202.2001 227.3867 229.0557 237.6153 259.9100 265.5849 272.1287 298.8415 305.9845 343.9247 353.5337 372.2274 376.0464 408.3805 467.8366 486.9927 496.1606 508.5171 545.3837 562.7654 625.8956 642.5039 736.0274 808.5588 870.1269 916.8738 925.1141 994.1882 1042.5830 1121.7705 1209.6736 1345.0410 1635.5311 1643.1430 1655.3103 1656.2566 1677.3562 1743.4781 2772.7230 2976.9094 3313.8450 3378.7409 3437.3334 3676.6442 3691.7900 3867.6625 3871.0637 3882.9493 3884.4246 3894.4423 6.3605 5.5612 5.7417 6.2562 5.7531 5.2483 5.8523 7.6489 5.2772 4.2084 1.2418 1.1915 4.8254 5.0819 1.3804 4.4635 4.4233 1.9665 1.8128 3.4149 1.2990 1.2842 1.1682 4.1647 1.2193 2.8800 3.0016 5.4139 1.3006 1.5141 1.1032 1.1138 11.5568 1.0532 1.0538 2.6221 1.5131 1.1150 4.4398 3.9577 1.1924 1.2734 1.0817 1.0829 1.0731 1.0737 1.0742 1.0630 1.0968 1.0637 1.0654 1.0642 1.0630 1.0567 1.0560 1.0664 1.0713 1.0672 1.0711 1.0676 0.0008 0.0027 0.0041 0.0072 0.0115 0.0163 0.0196 0.0440 0.0686 0.0884 0.0299 0.0363 0.1492 0.1691 0.0549 0.1855 0.1930 0.1035 0.1000 0.2380 0.0957 0.1048 0.0973 0.4092 0.1572 0.4024 0.4354 0.8248 0.2279 0.2825 0.2546 0.2709 3.6887 0.4057 0.4701 1.2987 0.7630 0.6493 2.8434 2.9343 1.0280 1.3574 1.7048 1.7227 1.7324 1.7354 1.7806 1.9038 4.9683 5.5540 6.8935 7.1576 7.4002 8.4160 8.4798 9.3990 9.4582 9.4807 9.5219 9.5401 0.1702 1.8625 0.5645 10.2946 3.4618 3.1355 2.4039 0.5649 4.5879 38.4252 84.5592 79.2341 13.3053 48.5076 137.9925 44.4261 10.6178 54.7506 68.9677 68.8227 70.1632 17.8888 50.7373 86.4200 62.5236 29.2819 17.3681 5.6093 47.9834 131.3997 190.7425 196.0096 3.0789 167.9808 25.9926 390.8751 163.6606 171.9266 232.6009 294.5231 362.4749 95.8317 114.0154 80.0652 33.4094 26.8830 25.1896 51.6456 2654.8490 1260.4903 992.0188 798.2830 878.5194 525.6029 211.0306 76.7433 100.5888 81.6998 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5784,.4576,.8203;.3311,.5374,2.1724;.3067,1.6484,.1352;1.9026,.0438,.5721;-.3715,-.5879,.2381;-.2572,-1.5079,.6389;-.3637,-.6305,-.7814;-1.3199,2.3465,-.233;-2.4462,1.6354,-2.031;2.2578,-1.544,3.355;-.3956,-.6283,-2.3134;-1.1375,-.046,-2.6183;.0954,-2.8621,1.3842;.2009,-3.6912,.9085;.4102,-.2754,-2.7045;.9419,-2.6863,1.8624;-2.4295,1.0219,-2.8013;-2.6639,1.5349,-3.5791;-2.2033,2.5579,-.5818;-2.807,2.4674,.1617;2.3765,-1.9394,2.4849;2.4686,-1.1852,1.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF89 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 663.0838690041 22 22 22 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) -0.0204444911 0.000000 1.376901 0.000000 1.400413 2.320594 0.000000 1.409338 2.296584 2.304890 0.000000 1.527891 2.345596 2.339131 2.383738 0.000000 2.143460 2.623211 3.245595 2.660267 1.010019 0.000000 2.153311 3.251405 2.546086 2.724453 1.020355 1.672863 0.000000 2.877681 3.432907 1.807933 4.041660 3.119658 4.092222 3.174470 0.000000 4.320362 5.156355 3.502992 5.312389 3.794243 4.669125 3.321522 2.237640 0.000000 3.640298 3.072960 4.936167 3.223689 4.188420 3.701872 4.981644 6.388295 7.825979 0.000000 3.456607 4.691489 3.416493 3.749634 2.551932 3.083676 1.532393 3.745952 3.067467 6.325385 0.000000 3.875766 5.044595 3.540908 4.407787 3.006503 3.677131 2.077140 3.383299 2.210143 7.032241 0.991192 0.000000 3.401762 3.497686 4.685027 3.517105 2.589163 1.585479 3.143412 5.634596 6.192864 3.208957 4.347825 5.046848 0.000000 4.166864 4.415382 5.396316 4.118153 3.226058 2.247045 3.541559 6.330075 6.634806 3.850532 4.485281 5.245660 0.961648 0.000000 3.604129 4.944848 3.431553 3.614605 3.060641 3.625323 2.103206 3.996963 3.501964 6.460753 0.962715 1.566956 4.848526 4.976496 0.000000 3.332001 3.295697 4.709161 3.168830 2.960832 2.079226 3.594501 5.902164 6.731612 2.294475 4.843688 5.600987 0.987916 1.571178 5.191505 0.000000 4.741511 5.709090 4.062272 5.577058 4.008077 4.791035 3.328354 3.095449 0.984878 8.152013 2.664239 1.686193 6.243375 6.549442 3.123492 6.845935 0.000000 5.570300 6.560915 4.757476 6.348954 4.932793 5.730860 4.219849 3.696157 1.566573 9.043545 3.380374 2.398431 7.182100 7.460428 3.673188 7.773674 0.960772 0.000000 3.756983 4.253367 2.764255 4.950785 3.731443 4.669921 3.686376 0.972991 1.735008 7.226718 4.051966 3.473240 6.206922 6.859455 4.400417 6.585394 2.708620 3.200435 0.000000 3.991794 4.197125 3.219711 5.312516 3.908039 4.746879 4.056605 1.543374 2.372849 7.207050 4.639513 4.102788 6.190566 6.894500 5.107704 6.596020 3.318340 3.857953 0.961988 0.000000 3.427745 3.227349 4.762058 2.795767 3.798184 3.245027 4.459875 6.278468 7.512053 0.963107 5.694484 6.478825 2.695626 3.207355 5.793539 1.733136 7.733738 8.616769 7.113668 7.189306 0.000000 2.718516 2.760956 3.967441 1.880509 3.333517 3.011548 3.924547 5.593040 6.884161 1.534507 5.107056 5.875227 2.947518 3.516002 5.105348 2.141146 7.124522 7.970086 6.472077 6.642254 0.972355 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5414,-.8203,.2449;1.2336,-1.5948,-.6589;-.658,-1.4037,.6717;1.3476,-.496,1.3546;.1494,.4759,-.4626;.9384,1.0079,-.8014;-.4835,1.0661,.0779;-2.1791,-1.5927,-.287;-3.6267,.1092,-.4096;4.1512,-.7363,-.2184;-1.4931,1.9032,.8705;-2.4086,1.6725,.5687;2.3055,1.6847,-1.2333;2.477,2.6199,-1.0898;-1.463,1.7294,1.8169;3.0101,1.1793,-.7599;-3.8053,1.0365,-.1299;-4.7011,1.062,.2163;-3.0167,-1.475,-.768;-2.8359,-1.7348,-1.6764;3.8562,.0524,.2491;3.1359,-.2536,.8261; 1.2871963 0.4937360 0.4244084 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= 292 RedAO= T EigKep= 2.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547490962863 -783.547490963 1 7.811787401853e+02 -3.185691911066e+03 9.579022554044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT98.700S Fri Sep 30 02:47:45 2022 -24.65707 -24.65239 -24.64407 -19.17864 -19.15281 -19.15136 -19.14636 -19.14417 -19.13982 -6.87340 -1.21105 -1.17011 -1.16304 -1.07918 -1.04654 -1.04267 -1.03557 -1.02949 -1.02137 -0.60585 -0.59844 -0.56952 -0.56612 -0.56283 -0.55581 -0.55203 -0.53192 -0.51237 -0.50319 -0.45499 -0.44400 -0.43703 -0.42410 -0.42033 -0.41469 -0.41028 -0.39447 -0.39310 -0.38625 -0.37680 -0.37343 -0.35212 -0.34858 -0.33956 -0.33897 -0.33569 -0.01641 0.00013 0.01586 0.02883 0.04053 0.06041 0.07247 0.08653 0.10761 0.11251 0.12002 0.12232 0.13100 0.13994 0.14204 0.14392 0.15161 0.15875 0.16783 0.17566 0.17818 0.18355 0.19374 0.20011 0.21094 0.21542 0.22238 0.22731 0.23688 0.24335 0.25191 0.25471 0.26167 0.26321 0.27182 0.28107 0.28338 0.28861 0.29928 0.30843 0.31607 0.32317 0.32479 0.33490 0.34581 0.35366 0.35963 0.37080 0.38487 0.39361 0.40549 0.42592 0.45838 0.47308 0.47846 0.48700 0.49780 0.50322 0.50955 0.51857 0.54391 0.55230 0.56109 0.57181 0.57640 0.58912 0.60635 0.62293 0.63585 0.67212 0.67762 0.75812 0.90746 0.92663 0.93485 0.93950 0.95235 0.95799 0.96251 0.98398 0.98961 1.00582 1.01594 1.02677 1.04000 1.04946 1.06199 1.07142 1.07869 1.08973 1.10116 1.16910 1.22034 1.22805 1.25037 1.26364 1.27141 1.27272 1.28288 1.30754 1.31784 1.33018 1.33816 1.35053 1.35929 1.36565 1.38223 1.38941 1.40012 1.41179 1.42001 1.43393 1.44664 1.45394 1.46479 1.47521 1.48592 1.50853 1.51476 1.54041 1.58544 1.59269 1.60262 1.62234 1.63354 1.65889 1.69635 1.70979 1.72667 1.74394 1.77650 1.80336 1.85682 1.93100 1.96649 1.99307 1.99993 2.01357 2.02044 2.03185 2.04518 2.09253 2.17397 2.25114 2.27256 2.27840 2.28995 2.30856 2.32589 2.35546 2.38027 2.42037 2.44327 2.48359 2.50082 2.56595 2.57133 2.66770 2.67318 2.68726 2.69926 2.72402 2.79920 2.86062 3.07549 3.08290 3.09510 3.10245 3.11023 3.13470 3.16180 3.16993 3.18692 3.20630 3.22315 3.25994 3.27903 3.28309 3.28693 3.30305 3.30487 3.43017 3.62392 3.65744 3.67610 3.71171 3.71838 3.75450 3.77168 3.79170 3.80208 3.81873 3.82758 3.84262 3.86879 3.87712 3.87966 3.88034 3.88971 3.90138 3.92433 3.96094 3.98052 4.07956 4.24528 4.27163 4.38277 4.63898 4.65707 4.94187 4.95856 4.97314 4.98535 4.99252 5.08122 5.32083 5.35246 5.36704 5.37182 5.37817 5.49653 5.60614 5.62912 5.63021 5.63711 5.66356 5.76053 6.30775 6.32024 6.36794 6.40300 6.42829 6.45237 6.47230 6.59202 6.69549 14.54178 49.84880 49.85622 49.87501 49.88498 49.90894 49.93909 66.82367 66.83843 66.85072 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 B F F F O H H H H H O H O H H H O H O H O H 0.833672 -0.342351 -0.348857 -0.356110 -0.868809 0.530699 0.564895 0.290825 0.411744 0.261133 -0.699766 0.446035 -0.674046 0.277385 0.275061 0.400145 -0.700597 0.286404 -0.588138 0.269661 -0.559128 0.290141 -0.00000 -1.2429 2.0749 -0.0698 2.4197 -48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197 7.4846 -3.8146 -3.6700 0.3692 -4.0230 4.9197 -43.6298 10.0914 7.3679 25.3696 1.5607 -2.6873 -20.1044 -2.1729 -5.5194 -18.2733 -1719.1682 -610.9239 -260.5622 -161.9096 -124.6835 67.0519 -14.9743 16.4106 41.4346 -411.9820 -375.8211 -133.3897 37.1774 -7.9342 6.5541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.547491 RMSD=1.903e-09 Dipole=-0.397303,-0.4373393,-0.7464244 Quadrupole=-3.5232111,-1.1809447,4.7041558,-4.2650014,0.9071167,-2.9402669 PG=C01 [X(B1F3H12O6)] 0 0.5784421523 0.457593243 0.820278698 0 0.3311179427 0.5374151456 2.1724306975 0 0.306678563 1.6483759518 0.1351958357 0 1.9026120185 0.0438108362 0.5721003879 0 -0.3714896702 -0.5879241917 0.2380644025 0 -0.2571727614 -1.5079264805 0.6388956573 0 -0.3636886331 -0.6304533282 -0.7813739684 0 -1.3198610282 2.3465126023 -0.2330395566 0 -2.4461934052 1.635396393 -2.0310171219 0 2.2577984367 -1.5440280619 3.3550454792 0 -0.3955724858 -0.6283503558 -2.3134333822 0 -1.137460449 -0.0459965758 -2.6182732204 0 0.0954273401 -2.862142192 1.3842247409 0 0.2009264648 -3.6911961387 0.9085088799 0 0.4102129126 -0.2753871811 -2.7045173695 0 0.9418554634 -2.6863225141 1.8623716144 0 -2.4294772037 1.0219161579 -2.8013080154 0 -2.663930767 1.53486568 -3.5791241001 0 -2.2032683124 2.5578819185 -0.5817898864 0 -2.8069965659 2.4674385532 0.1616839566 0 2.3765319152 -1.9393645889 2.4848813312 0 2.4685893211 -1.1852087356 1.878046318 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5784,.4576,.8203;.3311,.5374,2.1724;.3067,1.6484,.1352;1.9026,.0438,.5721;-.3715,-.5879,.2381;-.2572,-1.5079,.6389;-.3637,-.6305,-.7814;-1.3199,2.3465,-.233;-2.4462,1.6354,-2.031;2.2578,-1.544,3.355;-.3956,-.6283,-2.3134;-1.1375,-.046,-2.6183;.0954,-2.8621,1.3842;.2009,-3.6912,.9085;.4102,-.2754,-2.7045;.9419,-2.6863,1.8624;-2.4295,1.0219,-2.8013;-2.6639,1.5349,-3.5791;-2.2033,2.5579,-.5818;-2.807,2.4674,.1617;2.3765,-1.9394,2.4849;2.4686,-1.1852,1.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-BF3 CONF89 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 663.0838690041 22 22 22 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) -0.0204444911 0.000000 1.376901 0.000000 1.400413 2.320594 0.000000 1.409338 2.296584 2.304890 0.000000 1.527891 2.345596 2.339131 2.383738 0.000000 2.143460 2.623211 3.245595 2.660267 1.010019 0.000000 2.153311 3.251405 2.546086 2.724453 1.020355 1.672863 0.000000 2.877681 3.432907 1.807933 4.041660 3.119658 4.092222 3.174470 0.000000 4.320362 5.156355 3.502992 5.312389 3.794243 4.669125 3.321522 2.237640 0.000000 3.640298 3.072960 4.936167 3.223689 4.188420 3.701872 4.981644 6.388295 7.825979 0.000000 3.456607 4.691489 3.416493 3.749634 2.551932 3.083676 1.532393 3.745952 3.067467 6.325385 0.000000 3.875766 5.044595 3.540908 4.407787 3.006503 3.677131 2.077140 3.383299 2.210143 7.032241 0.991192 0.000000 3.401762 3.497686 4.685027 3.517105 2.589163 1.585479 3.143412 5.634596 6.192864 3.208957 4.347825 5.046848 0.000000 4.166864 4.415382 5.396316 4.118153 3.226058 2.247045 3.541559 6.330075 6.634806 3.850532 4.485281 5.245660 0.961648 0.000000 3.604129 4.944848 3.431553 3.614605 3.060641 3.625323 2.103206 3.996963 3.501964 6.460753 0.962715 1.566956 4.848526 4.976496 0.000000 3.332001 3.295697 4.709161 3.168830 2.960832 2.079226 3.594501 5.902164 6.731612 2.294475 4.843688 5.600987 0.987916 1.571178 5.191505 0.000000 4.741511 5.709090 4.062272 5.577058 4.008077 4.791035 3.328354 3.095449 0.984878 8.152013 2.664239 1.686193 6.243375 6.549442 3.123492 6.845935 0.000000 5.570300 6.560915 4.757476 6.348954 4.932793 5.730860 4.219849 3.696157 1.566573 9.043545 3.380374 2.398431 7.182100 7.460428 3.673188 7.773674 0.960772 0.000000 3.756983 4.253367 2.764255 4.950785 3.731443 4.669921 3.686376 0.972991 1.735008 7.226718 4.051966 3.473240 6.206922 6.859455 4.400417 6.585394 2.708620 3.200435 0.000000 3.991794 4.197125 3.219711 5.312516 3.908039 4.746879 4.056605 1.543374 2.372849 7.207050 4.639513 4.102788 6.190566 6.894500 5.107704 6.596020 3.318340 3.857953 0.961988 0.000000 3.427745 3.227349 4.762058 2.795767 3.798184 3.245027 4.459875 6.278468 7.512053 0.963107 5.694484 6.478825 2.695626 3.207355 5.793539 1.733136 7.733738 8.616769 7.113668 7.189306 0.000000 2.718516 2.760956 3.967441 1.880509 3.333517 3.011548 3.924547 5.593040 6.884161 1.534507 5.107056 5.875227 2.947518 3.516002 5.105348 2.141146 7.124522 7.970086 6.472077 6.642254 0.972355 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5414,-.8203,.2449;1.2336,-1.5948,-.6589;-.658,-1.4037,.6717;1.3476,-.496,1.3546;.1494,.4759,-.4626;.9384,1.0079,-.8014;-.4835,1.0661,.0779;-2.1791,-1.5927,-.287;-3.6267,.1092,-.4096;4.1512,-.7363,-.2184;-1.4931,1.9032,.8705;-2.4086,1.6725,.5687;2.3055,1.6847,-1.2333;2.477,2.6199,-1.0898;-1.463,1.7294,1.8169;3.0101,1.1793,-.7599;-3.8053,1.0365,-.1299;-4.7011,1.062,.2163;-3.0167,-1.475,-.768;-2.8359,-1.7348,-1.6764;3.8562,.0524,.2491;3.1359,-.2536,.8261; 1.2871963 0.4937360 0.4244084 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= 292 RedAO= T EigKep= 2.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547490962863 -783.547490963 1 7.811787401853e+02 -3.185691911066e+03 9.579022554044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7992 158.97 0.0397 0.000 46 47 0.62483 46 48 -0.27481 46 51 0.13160 -783.260876145 2 Singlet-A 7.8813 157.31 0.0525 0.000 45 47 0.58642 45 48 -0.29028 45 49 -0.20296 3 Singlet-A 7.9180 156.58 0.0591 0.000 44 47 0.57431 44 48 0.36632 4 Singlet-A 8.0971 153.12 0.0714 0.000 42 47 0.11262 42 48 -0.10181 43 47 0.60518 43 48 0.25042 43 50 0.10784 5 Singlet-A 8.1616 151.91 0.0300 0.000 42 47 0.63105 42 48 -0.11097 42 49 0.14512 43 48 -0.15083 6 Singlet-A 8.5085 145.72 0.0073 0.000 46 47 0.30516 46 48 0.57750 46 51 -0.20755 7 Singlet-A 8.5253 145.43 0.0073 0.000 44 47 -0.39277 44 48 0.52507 44 49 -0.12164 45 48 -0.12748 8 Singlet-A 8.5608 144.83 0.0089 0.000 44 48 0.11556 45 47 0.36938 45 48 0.46574 45 49 0.33328 9 Singlet-A 8.7229 142.14 0.0075 0.000 41 47 -0.31272 42 47 0.14618 43 47 -0.27322 43 48 0.49410 44 50 0.12445 10 Singlet-A 8.8146 140.66 0.0062 0.000 41 47 0.14143 42 48 -0.20210 43 47 -0.10729 43 48 0.12265 45 48 -0.27845 45 49 0.35775 45 51 0.10894 46 49 0.37763 11 Singlet-A 8.8363 140.31 0.0018 0.000 42 48 -0.10311 45 48 0.28593 45 49 -0.37287 45 51 -0.10905 46 49 0.45440 12 Singlet-A 8.8805 139.61 0.0085 0.000 41 47 -0.37556 42 48 0.39657 43 47 0.11654 43 48 -0.15045 45 49 0.10492 46 49 0.31195 46 51 0.12575 13 Singlet-A 8.9459 138.59 0.0031 0.000 41 47 0.45018 42 47 0.10940 42 48 0.43305 43 48 0.23941 46 51 0.12792 14 Singlet-A 9.0074 137.65 0.0042 0.000 40 47 0.68610 15 Singlet-A 9.0303 137.30 0.0018 0.000 42 48 0.11665 43 48 -0.17479 44 48 0.18109 44 49 0.48343 44 50 0.37719 16 Singlet-A 9.0753 136.62 0.0039 0.000 42 48 -0.20929 46 48 0.24165 46 51 0.57465 46 52 0.11172 17 Singlet-A 9.1811 135.04 0.0021 0.000 42 47 -0.13339 42 49 0.54689 42 50 -0.12674 43 49 0.24075 44 50 0.12135 46 51 0.11478 18 Singlet-A 9.2147 134.55 0.0045 0.000 39 47 0.44333 41 48 -0.10083 42 49 -0.15177 43 50 0.11200 44 49 -0.31944 44 50 0.29128 19 Singlet-A 9.2210 134.46 0.0072 0.000 37 47 0.10992 39 47 0.42887 39 48 -0.11336 42 49 0.10330 43 50 -0.19336 44 49 0.25489 44 50 -0.31946 20 Singlet-A 9.2436 134.13 0.0060 0.000 42 49 -0.18823 43 49 0.42412 43 50 0.41213 43 52 0.10591 44 49 0.13252 44 50 -0.17911 PT4937.900S Fri Sep 30 02:58:12 2022 -24.65707 -24.65239 -24.64407 -19.17864 -19.15281 -19.15136 -19.14636 -19.14417 -19.13982 -6.87340 -1.21105 -1.17011 -1.16304 -1.07918 -1.04654 -1.04267 -1.03557 -1.02949 -1.02137 -0.60585 -0.59844 -0.56952 -0.56612 -0.56283 -0.55581 -0.55203 -0.53192 -0.51237 -0.50319 -0.45499 -0.44400 -0.43703 -0.42410 -0.42033 -0.41469 -0.41028 -0.39447 -0.39310 -0.38625 -0.37680 -0.37343 -0.35212 -0.34858 -0.33956 -0.33897 -0.33569 -0.01641 0.00013 0.01586 0.02883 0.04053 0.06041 0.07247 0.08653 0.10761 0.11251 0.12002 0.12232 0.13100 0.13994 0.14204 0.14392 0.15161 0.15875 0.16783 0.17566 0.17818 0.18355 0.19374 0.20011 0.21094 0.21542 0.22238 0.22731 0.23688 0.24335 0.25191 0.25471 0.26167 0.26321 0.27182 0.28107 0.28338 0.28861 0.29928 0.30843 0.31607 0.32317 0.32479 0.33490 0.34581 0.35366 0.35963 0.37080 0.38487 0.39361 0.40549 0.42592 0.45838 0.47308 0.47846 0.48700 0.49780 0.50322 0.50955 0.51857 0.54391 0.55230 0.56109 0.57181 0.57640 0.58912 0.60635 0.62293 0.63585 0.67212 0.67762 0.75812 0.90746 0.92663 0.93485 0.93950 0.95235 0.95799 0.96251 0.98398 0.98961 1.00582 1.01594 1.02677 1.04000 1.04946 1.06199 1.07142 1.07869 1.08973 1.10116 1.16910 1.22034 1.22805 1.25037 1.26364 1.27141 1.27272 1.28288 1.30754 1.31784 1.33018 1.33816 1.35053 1.35929 1.36565 1.38223 1.38941 1.40012 1.41179 1.42001 1.43393 1.44664 1.45394 1.46479 1.47521 1.48592 1.50853 1.51476 1.54041 1.58544 1.59269 1.60262 1.62234 1.63354 1.65889 1.69635 1.70979 1.72667 1.74394 1.77650 1.80336 1.85682 1.93100 1.96649 1.99307 1.99993 2.01357 2.02044 2.03185 2.04518 2.09253 2.17397 2.25114 2.27256 2.27840 2.28995 2.30856 2.32589 2.35546 2.38027 2.42037 2.44327 2.48359 2.50082 2.56595 2.57133 2.66770 2.67318 2.68726 2.69926 2.72402 2.79920 2.86062 3.07549 3.08290 3.09510 3.10245 3.11023 3.13470 3.16180 3.16993 3.18692 3.20630 3.22315 3.25994 3.27903 3.28309 3.28693 3.30305 3.30487 3.43017 3.62392 3.65744 3.67610 3.71171 3.71838 3.75450 3.77168 3.79170 3.80208 3.81873 3.82758 3.84262 3.86879 3.87712 3.87966 3.88034 3.88971 3.90138 3.92433 3.96094 3.98052 4.07956 4.24528 4.27163 4.38277 4.63898 4.65707 4.94187 4.95856 4.97314 4.98535 4.99252 5.08122 5.32083 5.35246 5.36704 5.37182 5.37817 5.49653 5.60614 5.62912 5.63021 5.63711 5.66356 5.76053 6.30775 6.32024 6.36794 6.40300 6.42829 6.45237 6.47230 6.59202 6.69549 14.54178 49.84880 49.85622 49.87501 49.88498 49.90894 49.93909 66.82367 66.83843 66.85072 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 B F F F O H H H H H O H O H H H O H O H O H 0.833672 -0.342351 -0.348857 -0.356110 -0.868809 0.530699 0.564895 0.290825 0.411744 0.261133 -0.699766 0.446035 -0.674046 0.277385 0.275061 0.400145 -0.700597 0.286404 -0.588138 0.269661 -0.559128 0.290141 -0.00000 -1.2429 2.0749 -0.0698 2.4197 -48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197 7.4846 -3.8146 -3.6700 0.3692 -4.0230 4.9197 -43.6298 10.0914 7.3679 25.3696 1.5607 -2.6873 -20.1044 -2.1729 -5.5194 -18.2733 -1719.1682 -610.9239 -260.5622 -161.9096 -124.6835 67.0519 -14.9743 16.4106 41.4346 -411.9820 -375.8211 -133.3897 37.1774 -7.9342 6.5541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.547491 RMSD=1.902e-09 PG=C01 [X(B1F3H12O6)] 0 0.5784421523 0.457593243 0.820278698 0 0.3311179427 0.5374151456 2.1724306975 0 0.306678563 1.6483759518 0.1351958357 0 1.9026120185 0.0438108362 0.5721003879 0 -0.3714896702 -0.5879241917 0.2380644025 0 -0.2571727614 -1.5079264805 0.6388956573 0 -0.3636886331 -0.6304533282 -0.7813739684 0 -1.3198610282 2.3465126023 -0.2330395566 0 -2.4461934052 1.635396393 -2.0310171219 0 2.2577984367 -1.5440280619 3.3550454792 0 -0.3955724858 -0.6283503558 -2.3134333822 0 -1.137460449 -0.0459965758 -2.6182732204 0 0.0954273401 -2.862142192 1.3842247409 0 0.2009264648 -3.6911961387 0.9085088799 0 0.4102129126 -0.2753871811 -2.7045173695 0 0.9418554634 -2.6863225141 1.8623716144 0 -2.4294772037 1.0219161579 -2.8013080154 0 -2.663930767 1.53486568 -3.5791241001 0 -2.2032683124 2.5578819185 -0.5817898864 0 -2.8069965659 2.4674385532 0.1616839566 0 2.3765319152 -1.9393645889 2.4848813312 0 2.4685893211 -1.1852087356 1.878046318 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5784,.4576,.8203;.3311,.5374,2.1724;.3067,1.6484,.1352;1.9026,.0438,.5721;-.3715,-.5879,.2381;-.2572,-1.5079,.6389;-.3637,-.6305,-.7814;-1.3199,2.3465,-.233;-2.4462,1.6354,-2.031;2.2578,-1.544,3.355;-.3956,-.6283,-2.3134;-1.1375,-.046,-2.6183;.0954,-2.8621,1.3842;.2009,-3.6912,.9085;.4102,-.2754,-2.7045;.9419,-2.6863,1.8624;-2.4295,1.0219,-2.8013;-2.6639,1.5349,-3.5791;-2.2033,2.5579,-.5818;-2.807,2.4674,.1617;2.3765,-1.9394,2.4849;2.4686,-1.1852,1.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF89 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 663.0838690041 22 22 22 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) -0.0204444911 0.000000 1.376901 0.000000 1.400413 2.320594 0.000000 1.409338 2.296584 2.304890 0.000000 1.527891 2.345596 2.339131 2.383738 0.000000 2.143460 2.623211 3.245595 2.660267 1.010019 0.000000 2.153311 3.251405 2.546086 2.724453 1.020355 1.672863 0.000000 2.877681 3.432907 1.807933 4.041660 3.119658 4.092222 3.174470 0.000000 4.320362 5.156355 3.502992 5.312389 3.794243 4.669125 3.321522 2.237640 0.000000 3.640298 3.072960 4.936167 3.223689 4.188420 3.701872 4.981644 6.388295 7.825979 0.000000 3.456607 4.691489 3.416493 3.749634 2.551932 3.083676 1.532393 3.745952 3.067467 6.325385 0.000000 3.875766 5.044595 3.540908 4.407787 3.006503 3.677131 2.077140 3.383299 2.210143 7.032241 0.991192 0.000000 3.401762 3.497686 4.685027 3.517105 2.589163 1.585479 3.143412 5.634596 6.192864 3.208957 4.347825 5.046848 0.000000 4.166864 4.415382 5.396316 4.118153 3.226058 2.247045 3.541559 6.330075 6.634806 3.850532 4.485281 5.245660 0.961648 0.000000 3.604129 4.944848 3.431553 3.614605 3.060641 3.625323 2.103206 3.996963 3.501964 6.460753 0.962715 1.566956 4.848526 4.976496 0.000000 3.332001 3.295697 4.709161 3.168830 2.960832 2.079226 3.594501 5.902164 6.731612 2.294475 4.843688 5.600987 0.987916 1.571178 5.191505 0.000000 4.741511 5.709090 4.062272 5.577058 4.008077 4.791035 3.328354 3.095449 0.984878 8.152013 2.664239 1.686193 6.243375 6.549442 3.123492 6.845935 0.000000 5.570300 6.560915 4.757476 6.348954 4.932793 5.730860 4.219849 3.696157 1.566573 9.043545 3.380374 2.398431 7.182100 7.460428 3.673188 7.773674 0.960772 0.000000 3.756983 4.253367 2.764255 4.950785 3.731443 4.669921 3.686376 0.972991 1.735008 7.226718 4.051966 3.473240 6.206922 6.859455 4.400417 6.585394 2.708620 3.200435 0.000000 3.991794 4.197125 3.219711 5.312516 3.908039 4.746879 4.056605 1.543374 2.372849 7.207050 4.639513 4.102788 6.190566 6.894500 5.107704 6.596020 3.318340 3.857953 0.961988 0.000000 3.427745 3.227349 4.762058 2.795767 3.798184 3.245027 4.459875 6.278468 7.512053 0.963107 5.694484 6.478825 2.695626 3.207355 5.793539 1.733136 7.733738 8.616769 7.113668 7.189306 0.000000 2.718516 2.760956 3.967441 1.880509 3.333517 3.011548 3.924547 5.593040 6.884161 1.534507 5.107056 5.875227 2.947518 3.516002 5.105348 2.141146 7.124522 7.970086 6.472077 6.642254 0.972355 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5414,-.8203,.2449;1.2336,-1.5948,-.6589;-.658,-1.4037,.6717;1.3476,-.496,1.3546;.1494,.4759,-.4626;.9384,1.0079,-.8014;-.4835,1.0661,.0779;-2.1791,-1.5927,-.287;-3.6267,.1092,-.4096;4.1512,-.7363,-.2184;-1.4931,1.9032,.8705;-2.4086,1.6725,.5687;2.3055,1.6847,-1.2333;2.477,2.6199,-1.0898;-1.463,1.7294,1.8169;3.0101,1.1793,-.7599;-3.8053,1.0365,-.1299;-4.7011,1.062,.2163;-3.0167,-1.475,-.768;-2.8359,-1.7348,-1.6764;3.8562,.0524,.2491;3.1359,-.2536,.8261; 1.2871963 0.4937360 0.4244084 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= 498 RedAO= T EigKep= 4.91D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 551 551 551 551 551 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.552399484379 -783.589886876424 -0.037487392045 -783.590079725695 -0.000192849271 -783.590348535928 -0.000268810233 -783.590365890574 -0.000017354646 -783.590367002595 -0.000001112021 -783.590367074564 -0.000000071968 -783.590367087100 -0.000000012536 -783.590367087144 -0.000000000044 -783.590367087254 -0.000000000110 -783.590367087 10 7.810543890692e+02 -3.185886869981e+03 9.581786893112e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2296.100S Fri Sep 30 03:03:04 2022 -24.65406 -24.64919 -24.64050 -19.17507 -19.15175 -19.15022 -19.14489 -19.14287 -19.13904 -6.86146 -1.20573 -1.16556 -1.15823 -1.07536 -1.04419 -1.04012 -1.03306 -1.02676 -1.01919 -0.60197 -0.59366 -0.56735 -0.56347 -0.55972 -0.55307 -0.54970 -0.52780 -0.50812 -0.49898 -0.45356 -0.44291 -0.43527 -0.42190 -0.41880 -0.41262 -0.40900 -0.39341 -0.39111 -0.38508 -0.37490 -0.37187 -0.35142 -0.34782 -0.33888 -0.33837 -0.33562 -0.01639 0.00018 0.01592 0.02785 0.03961 0.05929 0.07122 0.08555 0.10590 0.10935 0.11856 0.12006 0.12991 0.13900 0.14070 0.14269 0.15006 0.15722 0.16666 0.17382 0.17526 0.18132 0.18925 0.19807 0.20585 0.21053 0.21593 0.22460 0.22950 0.23761 0.24625 0.24671 0.25077 0.25811 0.26765 0.27162 0.28067 0.28285 0.29070 0.29742 0.30086 0.30481 0.31265 0.32181 0.33019 0.34545 0.35128 0.36026 0.37898 0.38512 0.39552 0.40668 0.41797 0.42238 0.43799 0.45594 0.46378 0.47204 0.48224 0.48658 0.50022 0.50791 0.51530 0.51974 0.52581 0.54212 0.54734 0.55564 0.57914 0.59323 0.59756 0.60971 0.61764 0.62897 0.64263 0.65635 0.65747 0.67214 0.68249 0.69009 0.70901 0.71645 0.72103 0.73920 0.75324 0.77332 0.77820 0.79374 0.81253 0.81833 0.82484 0.82840 0.83989 0.84385 0.85320 0.87670 0.89946 0.90716 0.91565 0.92462 0.94140 0.95223 0.95447 0.96997 0.98902 0.99101 0.99365 1.00322 1.00908 1.01936 1.02917 1.03913 1.04596 1.06616 1.07889 1.08914 1.09748 1.10239 1.11438 1.12035 1.12423 1.12861 1.13353 1.14701 1.16616 1.17603 1.17791 1.19028 1.20292 1.22031 1.22413 1.23346 1.24649 1.24916 1.26959 1.27316 1.28468 1.29495 1.30429 1.30739 1.32237 1.33689 1.34942 1.36606 1.37368 1.38194 1.38289 1.39193 1.40873 1.42533 1.43350 1.44742 1.45439 1.45528 1.47186 1.48471 1.50128 1.50781 1.52789 1.53652 1.55534 1.56942 1.57926 1.58652 1.59034 1.60183 1.61265 1.63351 1.64246 1.65239 1.67425 1.67921 1.69386 1.71569 1.72038 1.74343 1.77793 1.79441 1.80533 1.82450 1.84405 1.87484 1.88036 1.90882 1.99840 2.01623 2.05217 2.08191 2.13642 2.16595 2.18221 2.18887 2.20350 2.21540 2.26274 2.28901 2.30985 2.34619 2.38629 2.51824 2.56434 2.58309 2.65240 2.69137 2.70017 2.71071 2.73364 2.74253 2.75813 2.76893 2.78277 2.79955 2.83252 2.84489 2.87921 2.89382 2.98964 3.06747 3.09501 3.12396 3.14737 3.15696 3.16805 3.17458 3.18220 3.22447 3.23986 3.27441 3.29713 3.30318 3.32708 3.34386 3.36608 3.36749 3.37906 3.39167 3.39967 3.40490 3.43329 3.44120 3.45563 3.47665 3.49618 3.50224 3.51007 3.51446 3.53957 3.62265 3.63099 3.65064 3.71187 3.72542 3.75896 3.76427 3.77248 3.78882 3.94942 3.97857 4.00063 4.01429 4.02366 4.02823 4.12198 4.15615 4.16699 4.17345 4.18217 4.19906 4.24764 4.26691 4.28467 4.30349 4.31775 4.32503 4.39464 4.60764 4.61067 4.61591 4.62502 4.63110 4.64058 4.67508 4.68402 4.70785 4.71851 4.72697 4.73940 4.75581 4.76972 4.78490 4.80448 4.81815 4.82911 4.83517 4.84118 4.89694 4.90316 4.94157 4.95523 4.97481 4.98491 4.99593 5.04237 5.05156 5.06861 5.07940 5.09279 5.11312 5.12782 5.13552 5.14431 5.14619 5.16558 5.17174 5.19137 5.21854 5.23725 5.24613 5.26509 5.26813 5.28079 5.29207 5.32161 5.34977 5.37612 5.37945 5.39249 5.40109 5.42442 5.44020 5.46415 5.47358 5.48919 5.51841 5.52618 5.53526 5.56589 5.57678 5.58858 5.59257 5.60880 5.61987 5.66382 5.67944 5.71043 5.72188 5.75509 5.76159 5.77636 5.78918 5.79778 5.81588 5.86409 5.91876 6.08394 6.39056 6.45208 6.49503 6.52369 6.55527 6.58313 6.64415 6.65129 6.65376 6.66192 6.71855 6.72167 6.73064 6.75654 6.78846 6.80232 6.88054 6.90490 6.92715 6.93637 6.93919 6.95082 6.95899 6.98862 6.99333 7.02016 7.02649 7.03261 7.04660 7.07762 7.09007 7.15185 7.19428 7.24498 7.33248 7.37035 7.44389 7.46711 7.48339 7.64529 8.02149 8.03921 14.34589 14.36020 14.36347 14.36757 14.38274 14.38673 14.39517 14.40913 14.41353 14.41830 14.42249 14.42721 14.43270 14.44811 14.45160 14.46317 14.47972 14.57859 14.64845 14.65336 14.65441 14.66102 14.66810 14.79605 14.95112 15.02412 15.03355 15.05456 15.06952 15.07130 16.03293 19.33330 19.35182 19.36336 19.37620 19.38513 19.38984 19.40817 19.42956 19.45636 19.46648 19.47537 19.57897 19.59916 19.61034 19.64520 49.99030 49.99638 50.00279 50.01010 50.01761 50.08459 66.99897 67.06465 67.08646 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 B F F F O H H H H H O H O H H H O H O H O H 1.138822 -0.349641 -0.412779 -0.430787 -1.110372 0.582989 0.645183 0.352609 0.452191 0.235158 -0.716615 0.473441 -0.674604 0.228694 0.233156 0.440386 -0.687603 0.235087 -0.611403 0.235830 -0.570729 0.310988 -0.00000 -1.2396 2.1717 -0.1170 2.5034 -48.1900 -59.4250 -59.3252 0.4863 -3.8462 4.6153 7.4567 -3.7783 -3.6784 0.4863 -3.8462 4.6153 -41.6707 10.6896 6.9766 23.7574 2.1473 -3.0595 -19.1524 -2.0210 -5.3953 -17.4881 -1704.8630 -607.1792 -258.3325 -153.6681 -118.9631 64.2754 -15.2975 15.6287 39.6434 -408.6628 -374.6991 -132.9924 36.4986 -7.4431 7.1300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5903671 RMSD=2.051e-09 Dipole=-0.4160953,-0.4739925,-0.7564515 Quadrupole=-3.3804001,-1.0374981,4.4178981,-4.1711545,0.9850454,-2.9588339 PG=C01 [X(B1F3H12O6)] 0 0.5784421523 0.457593243 0.820278698 0 0.3311179427 0.5374151456 2.1724306975 0 0.306678563 1.6483759518 0.1351958357 0 1.9026120185 0.0438108362 0.5721003879 0 -0.3714896702 -0.5879241917 0.2380644025 0 -0.2571727614 -1.5079264805 0.6388956573 0 -0.3636886331 -0.6304533282 -0.7813739684 0 -1.3198610282 2.3465126023 -0.2330395566 0 -2.4461934052 1.635396393 -2.0310171219 0 2.2577984367 -1.5440280619 3.3550454792 0 -0.3955724858 -0.6283503558 -2.3134333822 0 -1.137460449 -0.0459965758 -2.6182732204 0 0.0954273401 -2.862142192 1.3842247409 0 0.2009264648 -3.6911961387 0.9085088799 0 0.4102129126 -0.2753871811 -2.7045173695 0 0.9418554634 -2.6863225141 1.8623716144 0 -2.4294772037 1.0219161579 -2.8013080154 0 -2.663930767 1.53486568 -3.5791241001 0 -2.2032683124 2.5578819185 -0.5817898864 0 -2.8069965659 2.4674385532 0.1616839566 0 2.3765319152 -1.9393645889 2.4848813312 0 2.4685893211 -1.1852087356 1.878046318