Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-BF3 CONF53 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:-.2589,.7952,.0795;-1.326,.5306,.9267;-.2283,2.1309,-.2896;.9486,.4254,.6637;-.4843,-.025,-1.175;-.5081,-1.0475,-1.0162;.1417,.2114,-1.9394;1.6151,2.7277,-.9514;-1.8646,-3.4749,1.9166;-1.0067,-.3034,2.6106;1.1717,.6771,-2.995;1.7406,1.321,-2.5105;-.5044,-2.4965,-.7533;-.7383,-2.7398,.1861;.7639,1.1685,-3.7115;.3544,-2.8931,-.916;-.9794,-3.1567,1.7312;-.8339,-2.3952,2.3394;2.4285,2.4419,-1.3858;2.8766,1.9247,-.7111;-.6453,-.9484,3.2338;.2882,-.7282,3.2786; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212256/Gau-16191.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212256/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF53/ #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 CONF53 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 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3879 1.386 1.3914 1.5157 1.035 1.0159 1.4727 1.5466 0.9654 0.9587 0.9669 0.9864 0.9598 1.7305 0.9982 0.9599 1.6184 0.9853 1.7114 0.961 0.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 12 10 10 18 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 14 18 18 12 20 20 18 22 22 111.2995 111.1166 106.7212 110.4118 107.719 109.4309 114.2694 113.9044 111.072 104.2016 112.3816 106.1121 114.0349 112.2426 105.5678 114.0642 105.872 111.6054 98.5803 103.6666 107.0407 100.7144 103.9181 108.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 5 10 8 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8748 166.6073 180.1586 173.3712 181.6453 178.5148 183.1238 185.2536 177.2573 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 16 16 9 9 14 14 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 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -61.3963 169.4619 178.9897 49.8479 58.9263 -70.2155 5.3836 -108.0854 -123.9682 122.5628 23.7191 -95.6485 153.4842 34.1166 -37.6362 67.886 78.1393 -176.3384 102.4914 -18.5499 -135.48 103.4787 -87.6845 164.348 34.8589 -73.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 670.5780772330 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= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00102 0.00172 0.00272 0.00626 0.00828 0.01052 0.01502 0.01607 0.01857 0.02091 0.02372 0.02635 0.02886 0.03071 0.03265 0.03785 0.03985 0.04462 0.05363 0.05971 0.06778 0.07076 0.07457 0.08209 0.08532 0.09160 0.09743 0.10072 0.11243 0.11401 0.12358 0.12568 0.14047 0.15164 0.15606 0.15993 0.18412 0.23070 0.24776 0.28332 0.29081 0.38914 0.40902 0.41968 0.43847 0.47137 0.49525 0.49791 0.50943 0.51667 0.54686 0.55000 0.55414 0.55583 0.55673 0.55889 0.58299 1.16065 5.55983 -2.44988899e-08 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 2.63147 2.64227 2.64869 2.87475 1.92808 1.90837 2.90525 2.98913 1.83751 1.81640 1.83441 1.86657 1.81828 3.26810 1.87704 1.81827 3.15057 1.86617 3.26314 1.81862 1.82355 1.96381 1.93139 1.87206 1.92674 1.86053 1.90642 2.01555 1.98992 1.92031 1.83514 2.06955 1.86441 2.01763 2.02794 1.85260 2.15246 1.86889 1.90861 1.74282 1.84581 2.08453 1.83650 1.79216 1.91435 3.17249 3.06824 2.85865 3.07074 2.95149 3.14138 3.07525 3.21062 3.24076 3.16639 -1.12483 2.90905 3.05108 0.80177 0.96921 -1.28010 -0.02004 -2.09674 -2.28182 1.92466 0.36110 -1.83340 2.64549 0.45099 -0.33189 1.60523 1.81652 -2.52954 1.97514 -0.25068 -2.08033 1.97704 -1.55133 2.84862 0.78995 -1.09329 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00003 -0.00005 -0.00015 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00008 0.00000 -0.00012 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00008 -0.00011 -0.00001 -0.00030 0.00004 0.00007 -0.00001 0.00004 0.00003 0.00008 0.00002 0.00023 0.00000 0.00008 0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00010 0.00007 -0.00004 -0.00014 -0.00004 -0.00014 -0.00005 -0.00015 -0.00002 0.00001 -0.00012 -0.00009 -0.00004 0.00016 0.00007 0.00026 0.00008 0.00013 0.00005 0.00010 0.00000 0.00015 -0.00018 -0.00002 -0.00009 -0.00022 -0.00040 -0.00053 -0.00001 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00008 0.00002 -0.00005 0.00000 0.00005 -0.00000 -0.00012 -0.00003 0.00001 -0.00004 -0.00003 -0.00007 0.00002 -0.00000 0.00010 0.00009 -0.00001 0.00013 0.00015 0.00001 0.00006 0.00001 -0.00003 0.00005 -0.00003 0.00010 -0.00009 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00006 -0.00010 -0.00013 -0.00001 0.00009 0.00002 0.00012 0.00018 0.00024 0.00024 0.00030 -0.00031 -0.00013 -0.00039 -0.00020 0.00037 0.00031 0.00023 0.00017 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00005 -0.00017 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00008 0.00001 -0.00015 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00012 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00019 -0.00014 -0.00000 -0.00033 0.00001 -0.00000 0.00000 0.00003 0.00013 0.00017 0.00001 0.00036 0.00016 0.00009 0.00010 0.00006 -0.00006 0.00003 -0.00005 0.00010 -0.00019 0.00008 -0.00001 -0.00013 -0.00001 -0.00013 -0.00002 -0.00014 -0.00004 -0.00005 -0.00021 -0.00023 -0.00005 0.00024 0.00009 0.00038 0.00026 0.00037 0.00029 0.00040 -0.00031 0.00002 -0.00056 -0.00023 0.00028 0.00008 -0.00017 -0.00036 2.63148 2.64229 2.64868 2.87476 1.92810 1.90841 2.90520 2.98897 1.83752 1.81640 1.83443 1.86658 1.81828 3.26809 1.87706 1.81827 3.15048 1.86618 3.26299 1.81861 1.82354 1.96381 1.93137 1.87208 1.92676 1.86050 1.90643 2.01567 1.98997 1.92029 1.83511 2.06959 1.86440 2.01744 2.02780 1.85260 2.15213 1.86890 1.90861 1.74283 1.84584 2.08465 1.83667 1.79217 1.91471 3.17265 3.06833 2.85874 3.07079 2.95143 3.14141 3.07520 3.21072 3.24057 3.16647 -1.12484 2.90891 3.05107 0.80164 0.96919 -1.28024 -0.02008 -2.09679 -2.28203 1.92444 0.36104 -1.83316 2.64558 0.45137 -0.33163 1.60560 1.81681 -2.52914 1.97483 -0.25065 -2.08089 1.97681 -1.55105 2.84870 0.78978 -1.09365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.001175 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.224863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3982 1.4016 1.5212 1.0203 1.0099 1.5374 1.5818 0.9724 0.9612 0.9707 0.9877 0.9622 1.7294 0.9933 0.9622 1.6672 0.9875 1.7268 0.9624 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 12 10 10 18 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 14 18 18 12 20 20 18 22 22 112.518 110.6606 107.2614 110.3943 106.6007 109.2296 115.4827 114.0142 110.0258 105.1458 118.5766 106.8227 115.6017 116.1926 106.1459 123.327 107.0794 109.3554 99.8565 105.7568 119.4345 105.2235 102.6831 109.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 8 1 1 5 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.7705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7972 163.7884 175.9403 169.1079 179.988 176.1989 183.9549 185.6818 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 16 16 9 9 14 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 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -64.448 166.6762 174.8139 45.9381 55.5315 -73.3443 -1.1482 -120.1346 -130.7385 110.2751 20.6893 -105.0463 151.5755 25.8399 -19.0161 91.9729 104.0789 -144.9321 113.1674 -14.3627 -119.1941 113.2758 -88.8845 163.214 45.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0209384281 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:-.2589,.7952,.0795;-1.326,.5306,.9267;-.2284,2.1309,-.2896;.9486,.4254,.6637;-.4843,-.025,-1.175;-.5081,-1.0475,-1.0162;.1417,.2114,-1.9394;1.6151,2.7277,-.9514;-1.8646,-3.4749,1.9166;-1.0067,-.3034,2.6106;1.1717,.6771,-2.995;1.7406,1.321,-2.5105;-.5044,-2.4965,-.7533;-.7383,-2.7398,.1861;.7639,1.1685,-3.7115;.3544,-2.8931,-.916;-.9794,-3.1567,1.7312;-.8339,-2.3953,2.3394;2.4286,2.4419,-1.3858;2.8766,1.9247,-.7111;-.6453,-.9483,3.2338;.2882,-.7282,3.2786; 0.000000 1.387935 0.000000 1.386050 2.290212 0.000000 1.391423 2.292144 2.280886 0.000000 1.515705 2.331149 2.344626 2.374155 0.000000 2.158288 2.633245 3.272329 2.667067 1.035005 0.000000 2.139472 3.235813 2.557957 2.733618 1.015909 1.690976 0.000000 2.882586 4.123683 2.047594 2.890193 3.469102 4.331747 3.078710 0.000000 4.918030 4.160986 6.242535 4.969529 4.833768 4.041535 5.699413 7.668511 0.000000 2.858768 1.906059 3.865575 2.853923 3.831603 3.735747 4.720841 5.361866 3.357916 0.000000 3.393120 4.651824 3.375352 3.674087 2.558801 3.116304 1.546582 2.928795 7.112099 6.093390 0.000000 3.313975 4.673602 3.076529 3.391815 2.923172 3.591485 2.028154 2.103632 7.456314 6.034191 0.986388 0.000000 3.404269 3.558125 4.658705 3.557576 2.507268 1.472657 3.026061 5.641224 3.152132 4.046893 4.231536 4.764486 0.000000 3.568962 3.404296 4.920339 3.618292 3.047497 2.088651 3.741902 6.060169 2.191756 3.447619 5.044027 5.468613 0.998168 0.000000 3.944312 5.127155 3.690611 4.441690 3.068606 3.713932 2.107971 3.282356 7.755406 6.728365 0.959788 1.555513 4.877675 5.720375 0.000000 3.869229 4.235659 5.096305 3.723006 2.999417 2.039695 3.275770 5.760525 3.645053 4.582114 4.211441 4.714012 0.959917 1.559512 4.947643 0.000000 4.343357 3.789886 5.710162 4.205745 4.301002 3.495583 5.106309 6.968064 0.958725 2.985822 6.454597 6.740872 2.614223 1.618415 7.167257 2.975942 0.000000 3.951805 3.286105 5.269159 3.733808 4.253384 3.630784 5.104363 6.562886 1.551354 2.116414 6.474334 6.630159 3.111810 2.182763 7.201855 3.501034 0.985315 0.000000 3.475794 4.805959 2.890942 3.233686 3.822884 4.575600 3.242053 0.965403 8.021553 5.942121 2.698861 1.730536 5.778380 6.272903 3.130762 5.743225 7.257679 6.922296 0.000000 3.425236 4.720974 3.140206 2.802678 3.913041 4.514753 3.453032 1.514547 7.651093 5.574771 3.111196 2.211990 5.565938 5.969046 3.746729 5.441898 6.830376 6.460244 0.960969 0.000000 3.624723 2.823695 4.697814 3.321598 4.507295 4.253326 5.359662 6.011528 3.099160 0.966909 6.688854 6.621047 4.279366 3.536394 7.396211 4.690599 2.691847 1.711431 6.502491 6.018285 0.000000 3.585246 3.117932 4.601373 2.933339 4.574427 4.379611 5.303891 5.621061 3.746173 1.517715 6.489426 6.310395 4.473351 3.829300 7.258438 4.720735 3.146259 2.218174 6.032109 5.445597 0.960167 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:.3769,-.6149,.5045;-.7573,-1.0299,1.1883;1.5111,-1.2594,.9727;.2368,-.813,-.8656;.5384,.8657,.7859;-.2516,1.4494,.4596;1.4274,1.2488,.4776;3.0549,-1.2226,-.3719;-4.2609,.9975,.2249;-2.254,-1.6947,.2131;2.8128,1.6792,-.0583;3.158,.8739,-.5112;-1.3803,2.2482,-.0469;-2.2302,1.7341,-.1458;3.4332,1.8744,.6476;-1.202,2.6204,-.9136;-3.5825,.897,-.4451;-3.4046,-.0702,-.5055;3.4613,-.7271,-1.094;2.8662,-.8749,-1.8339;-2.9355,-1.7158,-.4725;-2.4493,-1.9182,-1.2753; 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0.000000 1.392514 0.000000 1.398232 2.320666 0.000000 1.401626 2.298032 2.299022 0.000000 1.521250 2.347438 2.341935 2.383961 0.000000 2.165821 2.682020 3.266519 2.661847 1.020298 0.000000 2.141127 3.241549 2.522708 2.762811 1.009864 1.663285 0.000000 2.776992 4.010421 1.864676 2.880516 3.356962 4.212091 2.977682 0.000000 5.185526 4.551754 6.560201 5.085276 5.069475 4.260257 5.893070 7.784463 0.000000 2.751152 1.900039 3.856861 2.660005 3.682702 3.577593 4.564366 5.202756 3.519210 0.000000 3.443030 4.702965 3.380954 3.747765 2.588727 3.097696 1.581781 2.921761 7.265032 5.970635 0.000000 3.395694 4.750544 3.068267 3.542132 2.975817 3.620949 2.072223 2.124162 7.681366 5.981958 0.987746 0.000000 3.511059 3.724444 4.744975 3.646301 2.557398 1.537392 3.042041 5.608513 3.311841 3.990098 4.207607 4.828356 0.000000 3.727648 3.655186 5.076155 3.726183 3.127025 2.161002 3.778587 6.069438 2.337600 3.474190 5.038998 5.560155 0.993288 0.000000 4.126130 5.308008 3.883006 4.612804 3.186738 3.734711 2.209946 3.433518 7.964294 6.729076 0.962190 1.565747 4.830901 5.717529 0.000000 4.071835 4.488288 5.253202 3.958933 3.100163 2.143649 3.333973 5.832646 3.762940 4.633839 4.195253 4.827285 0.962186 1.563320 4.849482 0.000000 4.486179 4.050884 5.881166 4.253431 4.379018 3.561097 5.148640 6.975339 0.961196 3.063182 6.464047 6.841862 2.656173 1.667208 7.211697 3.044080 0.000000 4.028823 3.494603 5.391292 3.707705 4.255972 3.611090 5.077156 6.521579 1.567382 2.191891 6.431339 6.679109 3.101171 2.201397 7.221844 3.558897 0.987536 0.000000 3.514838 4.833431 2.769502 3.431489 3.828805 4.600556 3.231672 0.972371 8.298421 5.942029 2.690557 1.729403 5.904635 6.446559 3.165811 5.982737 7.443068 7.059489 0.000000 3.824655 5.122663 3.272590 3.377846 4.294342 4.946683 3.776015 1.542693 8.331679 5.948061 3.291602 2.356437 6.123323 6.579830 3.895229 6.118416 7.440154 7.010394 0.962373 0.000000 3.428514 2.803811 4.589821 2.974448 4.262390 3.998328 5.083206 5.725043 3.191771 0.970728 6.411336 6.417934 4.123724 3.466215 7.234270 4.627877 2.702784 1.726780 6.377740 6.257559 0.000000 3.210962 2.974348 4.305008 2.396018 4.131759 3.940350 4.815427 5.164964 3.807009 1.511565 5.987765 5.895185 4.180738 3.657312 6.863839 4.539513 3.135430 2.243988 5.743291 5.516958 0.964979 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:.3974,-.6873,.5069;-.6506,-1.2114,1.2592;1.6362,-1.2281,.8647;.1623,-.8695,-.8628;.4696,.8018,.8091;-.3421,1.3483,.5201;1.3177,1.2458,.4875;2.999,-1.0478,-.3951;-4.5445,.819,.0619;-2.1258,-1.7345,.1821;2.6458,1.8406,-.1326;3.1093,1.0687,-.5385;-1.5396,2.2112,.0901;-2.3913,1.7214,-.0559;3.2772,2.2672,.4549;-1.4095,2.7599,-.6896;-3.7266,.8012,-.4429;-3.4585,-.1454,-.5273;3.5752,-.5352,-.9874;3.3846,-.8518,-1.876;-2.6861,-1.6877,-.6092;-2.0405,-1.6902,-1.3264; 1.2283455 0.5304565 0.4369740 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= 302 302 302 302 302 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= 2.45D-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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 1.03932942e-01 8.07622585e-01 -5.96017295e-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 -0.003937664 -0.000281158 -0.003516785 -0.004835644 -0.003687433 0.006759025 0.002752015 0.007708547 -0.004829427 0.006888374 -0.003012949 0.003642622 0.000294651 -0.001267307 -0.002264119 0.000280256 0.003966638 -0.000008653 -0.001996317 -0.000453659 0.002928373 -0.004563200 0.001344796 0.002874817 -0.002917331 -0.002208737 0.001414982 -0.001579789 0.004017832 -0.003596424 0.000159807 -0.001903956 0.000101587 0.001670551 0.001733868 -0.000306632 -0.001222526 -0.000810008 -0.000519823 0.000523356 -0.000590845 -0.000158730 -0.000465856 0.001096927 -0.003384981 0.002241651 -0.002101504 -0.001075774 0.001087526 -0.000727099 -0.001723014 -0.000322141 0.001090681 0.002247061 0.000668855 -0.001020875 -0.003324482 0.002488438 -0.001133513 0.002853595 -0.000756357 -0.003150566 0.000718527 0.003541345 0.001390320 0.001168254 0.007708547 0.002713956 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549127956280 -783.549128265425 -0.000000309145 -783.549128265066 0.000000000359 -783.549128269530 -0.000000004464 -783.549128269624 -0.000000000094 -783.549128269647 -0.000000000023 -783.549128270 6 7.811815441632e+02 -3.194918585110e+03 9.624698179866e+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) PT13986.400S Fri Sep 30 01:37:36 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 0.857670 -0.380211 -0.373697 -0.369584 -0.862315 0.565492 0.522054 0.282677 0.273791 0.303086 -0.686771 0.414237 -0.694324 0.449813 0.281293 0.264549 -0.703475 0.434727 -0.530590 0.259323 -0.566493 0.258747 -0.00000 -24.65673 -24.65408 -24.64967 -19.18005 -19.15704 -19.15175 -19.14972 -19.13799 -19.13745 -6.87607 -1.21331 -1.17222 -1.16488 -1.08077 -1.05041 -1.04182 -1.03505 -1.03101 -1.01779 -0.60541 -0.60281 -0.57374 -0.56436 -0.56098 -0.55125 -0.54517 -0.53829 -0.51117 -0.50787 -0.46018 -0.44498 -0.44041 -0.43443 -0.41743 -0.41182 -0.40465 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35658 -0.34690 -0.34520 -0.33853 -0.32987 -0.01829 0.00150 0.01663 0.03361 0.04729 0.04832 0.07784 0.08948 0.09993 0.11043 0.11595 0.12664 0.13011 0.14130 0.14818 0.14992 0.15890 0.16287 0.16813 0.17675 0.17881 0.18247 0.19134 0.19406 0.20170 0.20665 0.21692 0.22078 0.23635 0.24816 0.25327 0.25800 0.26071 0.26373 0.27367 0.28151 0.28413 0.29236 0.29896 0.30798 0.31145 0.31521 0.33139 0.34045 0.35236 0.36211 0.36674 0.37390 0.39369 0.40052 0.40937 0.43613 0.46490 0.46748 0.48267 0.48646 0.49179 0.49445 0.50896 0.52400 0.53605 0.53728 0.56211 0.56924 0.57611 0.58441 0.60319 0.60737 0.63640 0.64984 0.66568 0.75988 0.90816 0.91765 0.93607 0.93832 0.94536 0.95356 0.96706 0.98215 0.98848 0.99207 1.01416 1.02307 1.03508 1.05150 1.05789 1.06483 1.06940 1.08037 1.09363 1.15617 1.21774 1.23618 1.25268 1.26208 1.26708 1.27691 1.29369 1.30223 1.31303 1.32076 1.33572 1.34852 1.36436 1.37130 1.37634 1.38794 1.39116 1.41182 1.41488 1.42705 1.44401 1.45667 1.46163 1.49000 1.49948 1.51159 1.52410 1.55282 1.57137 1.57514 1.60976 1.61282 1.62817 1.65309 1.69784 1.72047 1.72988 1.74743 1.78370 1.82327 1.86490 1.93615 1.95329 1.99220 1.99746 2.00897 2.01582 2.02773 2.04223 2.10938 2.18922 2.20543 2.24926 2.26913 2.29392 2.30394 2.30984 2.34929 2.36190 2.40068 2.47327 2.50361 2.51863 2.53436 2.59329 2.64560 2.67912 2.68339 2.71890 2.73599 2.78613 2.83723 3.07229 3.09095 3.09833 3.10101 3.10586 3.12403 3.14769 3.16780 3.18262 3.20052 3.22952 3.25325 3.27428 3.28571 3.29383 3.29691 3.33932 3.43482 3.63128 3.65300 3.67126 3.68931 3.73186 3.74365 3.77239 3.79515 3.80522 3.81181 3.82216 3.83620 3.85459 3.86823 3.87287 3.88733 3.89101 3.90119 3.90806 3.95977 3.97083 4.08036 4.24451 4.26562 4.37752 4.63569 4.65160 4.95429 4.96175 4.96322 4.97653 5.00626 5.05401 5.31713 5.34962 5.35655 5.37966 5.41211 5.51699 5.59304 5.60262 5.62821 5.64454 5.65598 5.75982 6.30313 6.32976 6.35746 6.40489 6.43084 6.46563 6.49028 6.57402 6.65712 14.53666 49.84342 49.85929 49.87276 49.89071 49.90886 49.93547 66.82044 66.82971 66.84966 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 0.845042 -0.372142 -0.363278 -0.365323 -0.834150 0.562445 0.518937 0.297446 0.283097 0.297533 -0.686678 0.413403 -0.695290 0.439348 0.285864 0.266946 -0.713405 0.431146 -0.578720 0.268244 -0.568145 0.267679 -0.00000 2.25205263e-01 1.08947354e+00 -6.81708521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5724 2.7692 -1.7327 3.3164 -52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333 4.8110 -1.8129 -2.9981 0.5572 -3.4372 3.3333 -31.2528 12.7087 -16.0501 17.7937 31.2711 19.1100 12.8512 -4.3055 -7.6356 16.6203 -1730.8227 -681.1118 -231.3483 8.1239 -79.3910 -12.3557 -15.8525 -28.4685 15.1318 -423.7741 -336.0968 -151.9659 45.1722 21.0082 -3.3890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491283 4.125E-9 7.753E-6 0.4162629,-1.3109451,0.8946822,4.3611887,-0.9392184,-1.1768591 C01 [X(B1F3H12O6)] 0.7458546 -0.7505662 -0.7633792 -0.000002970 -0.000024233 0.000017284 0.000009442 -0.000005283 0.000009061 -0.000000740 0.000014868 -0.000012127 -0.000010388 0.000006906 0.000001846 -0.000005196 0.000010470 0.000008741 -0.000000464 -0.000007661 -0.000002196 0.000007557 -0.000007802 -0.000005242 -0.000001635 0.000004978 0.000006555 -0.000001773 0.000005135 0.000002369 -0.000003567 0.000009372 -0.000004384 -0.000013055 -0.000000366 -0.000005399 0.000008889 0.000007547 0.000008880 -0.000004494 -0.000008874 -0.000005533 0.000001564 0.000008238 0.000005964 0.000002316 -0.000000824 -0.000002665 0.000008006 0.000005976 -0.000003855 0.000010135 -0.000014897 -0.000006069 -0.000004829 0.000003853 0.000005073 0.000001704 -0.000004173 -0.000013248 -0.000002415 0.000002522 0.000003608 0.000002299 -0.000012024 -0.000009171 -0.000000386 0.000006268 0.000000508 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:-.2991,.8641,.16;-1.4193,.6874,.9681;-.153,2.1861,-.2712;.8601,.4348,.8208;-.5057,.02,-1.0886;-.5459,-.9879,-.9354;.1376,.2305,-1.8381;1.5478,2.6662,-.866;-1.8027,-3.706,2.0948;-1.0289,-.3022,2.5424;1.2491,.5934,-2.9034;1.7832,1.3111,-2.4848;-.6004,-2.5133,-.7512;-.8172,-2.8274,.1658;.9717,.9192,-3.7652;.1824,-3.0021,-1.0234;-1.0164,-3.2643,1.7624;-.8597,-2.478,2.3389;2.334,2.5655,-1.4293;3.0653,2.391,-.8286;-.5228,-.9469,3.0626;.3909,-.6954,2.8807; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-BF3 CONF53 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:-.2991,.8641,.16;-1.4193,.6874,.9681;-.153,2.1861,-.2712;.8601,.4348,.8208;-.5057,.02,-1.0886;-.5459,-.9879,-.9354;.1376,.2305,-1.8381;1.5478,2.6662,-.866;-1.8027,-3.706,2.0949;-1.0289,-.3022,2.5424;1.2491,.5934,-2.9034;1.7832,1.3111,-2.4848;-.6004,-2.5133,-.7512;-.8172,-2.8274,.1658;.9717,.9192,-3.7652;.1824,-3.0021,-1.0234;-1.0164,-3.2643,1.7624;-.8597,-2.478,2.3389;2.334,2.5655,-1.4293;3.0653,2.391,-.8286;-.5228,-.9469,3.0626;.3909,-.6954,2.8807; Optimization 6Agua-BF3 CONF53 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/CONF53/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 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3982 1.4016 1.5212 1.0203 1.0099 1.5374 1.5818 0.9724 0.9612 0.9707 0.9877 0.9622 1.7294 0.9933 0.9622 1.6672 0.9875 1.7268 0.9624 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 12 10 10 18 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 14 18 18 12 20 20 18 22 22 112.518 110.6606 107.2614 110.3943 106.6007 109.2296 115.4827 114.0142 110.0258 105.1458 118.5766 106.8227 115.6017 116.1926 106.1459 123.327 107.0794 109.3554 99.8565 105.7568 119.4345 105.2235 102.6831 109.6839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 5 10 8 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7972 163.7884 175.9403 169.1079 179.988 176.1989 183.9549 185.6818 181.4205 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 16 16 9 9 14 14 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 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -64.448 166.6762 174.8139 45.9381 55.5315 -73.3443 -1.1482 -120.1346 -130.7385 110.2751 20.6893 -105.0463 151.5755 25.8399 -19.0161 91.9729 104.0789 -144.9321 113.1674 -14.3627 -119.1941 113.2758 -88.8845 163.214 45.2606 -62.6409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00072 0.00087 0.00152 0.00296 0.00490 0.00550 0.00577 0.00809 0.01078 0.01391 0.01419 0.01555 0.01711 0.01930 0.02062 0.02141 0.02351 0.02623 0.02675 0.02754 0.02860 0.03056 0.03317 0.03449 0.03646 0.04365 0.05166 0.05881 0.06302 0.07031 0.07638 0.08254 0.08531 0.09826 0.10493 0.11474 0.12968 0.14077 0.17357 0.20192 0.24845 0.29003 0.29967 0.34690 0.37138 0.38510 0.40453 0.43578 0.45330 0.45649 0.49287 0.50241 0.53066 0.53950 0.53969 0.53980 0.54312 0.98366 2.12254 Angle between quadratic step and forces= 82.88 degrees. 1 2 0.00101563 0.00000090 0.00000044 0.00000011 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 2.63147 2.64227 2.64869 2.87475 1.92808 1.90837 2.90525 2.98913 1.83751 1.81640 1.83441 1.86657 1.81828 3.26810 1.87704 1.81827 3.15057 1.86617 3.26314 1.81862 1.82355 1.96381 1.93139 1.87206 1.92674 1.86053 1.90642 2.01555 1.98992 1.92031 1.83514 2.06955 1.86441 2.01763 2.02794 1.85260 2.15246 1.86889 1.90861 1.74282 1.84581 2.08453 1.83650 1.79216 1.91435 3.17249 3.06824 2.85865 3.07074 2.95149 3.14138 3.07525 3.21062 3.24076 3.16639 -1.12483 2.90905 3.05108 0.80177 0.96921 -1.28010 -0.02004 -2.09674 -2.28182 1.92466 0.36110 -1.83340 2.64549 0.45099 -0.33189 1.60523 1.81652 -2.52954 1.97514 -0.25068 -2.08033 1.97704 -1.55133 2.84862 0.78995 -1.09329 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00006 -0.00001 0.00005 0.00002 -0.00014 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00022 0.00003 0.00001 -0.00009 0.00003 -0.00022 0.00000 -0.00000 0.00001 -0.00005 0.00004 0.00002 -0.00010 0.00007 0.00026 0.00003 -0.00021 0.00004 0.00037 0.00006 -0.00015 -0.00056 0.00004 -0.00048 -0.00011 -0.00062 0.00009 -0.00003 0.00019 0.00065 -0.00000 0.00053 0.00050 0.00006 0.00003 -0.00003 0.00005 0.00027 -0.00022 0.00010 -0.00022 0.00017 -0.00048 -0.00044 -0.00047 -0.00043 -0.00047 -0.00043 0.00041 0.00004 0.00030 -0.00008 0.00108 0.00169 0.00103 0.00164 -0.00020 -0.00011 0.00027 0.00036 -0.00204 -0.00062 -0.00281 -0.00139 0.00152 0.00106 0.00031 -0.00015 0.00001 0.00007 -0.00006 -0.00001 0.00005 0.00002 -0.00014 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00022 0.00003 0.00001 -0.00009 0.00003 -0.00022 0.00000 -0.00000 0.00001 -0.00005 0.00004 0.00002 -0.00010 0.00007 0.00026 0.00003 -0.00021 0.00004 0.00037 0.00006 -0.00015 -0.00056 0.00004 -0.00048 -0.00011 -0.00062 0.00009 -0.00003 0.00019 0.00065 -0.00000 0.00053 0.00050 0.00006 0.00003 -0.00003 0.00005 0.00027 -0.00022 0.00010 -0.00022 0.00017 -0.00048 -0.00044 -0.00047 -0.00043 -0.00047 -0.00043 0.00041 0.00004 0.00030 -0.00008 0.00108 0.00169 0.00103 0.00164 -0.00020 -0.00011 0.00027 0.00036 -0.00204 -0.00062 -0.00281 -0.00139 0.00152 0.00106 0.00031 -0.00015 2.63148 2.64235 2.64863 2.87473 1.92814 1.90838 2.90511 2.98908 1.83752 1.81641 1.83444 1.86660 1.81827 3.26788 1.87708 1.81828 3.15047 1.86620 3.26292 1.81863 1.82354 1.96382 1.93134 1.87211 1.92676 1.86043 1.90649 2.01581 1.98995 1.92010 1.83518 2.06992 1.86447 2.01748 2.02738 1.85263 2.15198 1.86878 1.90799 1.74291 1.84577 2.08471 1.83715 1.79215 1.91488 3.17299 3.06830 2.85868 3.07071 2.95154 3.14165 3.07503 3.21072 3.24053 3.16656 -1.12531 2.90861 3.05061 0.80134 0.96873 -1.28053 -0.01963 -2.09670 -2.28152 1.92458 0.36218 -1.83171 2.64652 0.45263 -0.33209 1.60512 1.81679 -2.52918 1.97310 -0.25130 -2.08314 1.97565 -1.54981 2.84969 0.79026 -1.09344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.003734 0.001016 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.340314e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7387429740 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) -0.0206482837 0.000000 1.392514 0.000000 1.398232 2.320666 0.000000 1.401626 2.298032 2.299022 0.000000 1.521250 2.347438 2.341935 2.383961 0.000000 2.165821 2.682020 3.266519 2.661847 1.020298 0.000000 2.141127 3.241549 2.522708 2.762811 1.009864 1.663285 0.000000 2.776992 4.010421 1.864676 2.880516 3.356962 4.212091 2.977682 0.000000 5.185526 4.551754 6.560201 5.085276 5.069475 4.260257 5.893070 7.784463 0.000000 2.751152 1.900039 3.856861 2.660005 3.682702 3.577593 4.564366 5.202756 3.519210 0.000000 3.443030 4.702965 3.380954 3.747765 2.588727 3.097696 1.581781 2.921761 7.265032 5.970635 0.000000 3.395694 4.750544 3.068267 3.542132 2.975817 3.620949 2.072223 2.124162 7.681366 5.981958 0.987746 0.000000 3.511059 3.724444 4.744975 3.646301 2.557398 1.537392 3.042041 5.608513 3.311841 3.990098 4.207607 4.828356 0.000000 3.727648 3.655186 5.076155 3.726183 3.127025 2.161002 3.778587 6.069438 2.337600 3.474190 5.038998 5.560155 0.993288 0.000000 4.126130 5.308008 3.883006 4.612804 3.186738 3.734711 2.209946 3.433518 7.964294 6.729076 0.962190 1.565747 4.830901 5.717529 0.000000 4.071835 4.488288 5.253202 3.958933 3.100163 2.143649 3.333973 5.832646 3.762940 4.633839 4.195253 4.827285 0.962186 1.563320 4.849482 0.000000 4.486179 4.050884 5.881166 4.253431 4.379018 3.561097 5.148640 6.975339 0.961196 3.063182 6.464047 6.841862 2.656173 1.667208 7.211697 3.044080 0.000000 4.028823 3.494603 5.391292 3.707705 4.255972 3.611090 5.077156 6.521579 1.567382 2.191891 6.431339 6.679109 3.101171 2.201397 7.221844 3.558897 0.987536 0.000000 3.514838 4.833431 2.769502 3.431489 3.828805 4.600556 3.231672 0.972371 8.298421 5.942029 2.690557 1.729403 5.904635 6.446559 3.165811 5.982737 7.443068 7.059489 0.000000 3.824655 5.122663 3.272590 3.377846 4.294342 4.946683 3.776015 1.542693 8.331679 5.948061 3.291602 2.356437 6.123323 6.579830 3.895229 6.118416 7.440154 7.010394 0.962373 0.000000 3.428514 2.803811 4.589821 2.974448 4.262390 3.998328 5.083206 5.725043 3.191771 0.970728 6.411336 6.417934 4.123724 3.466215 7.234270 4.627877 2.702784 1.726780 6.377740 6.257559 0.000000 3.210962 2.974348 4.305008 2.396018 4.131759 3.940350 4.815427 5.164964 3.807009 1.511565 5.987765 5.895185 4.180738 3.657312 6.863839 4.539513 3.135430 2.243988 5.743291 5.516958 0.964979 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:.3974,-.6873,.5069;-.6506,-1.2114,1.2592;1.6362,-1.2281,.8647;.1623,-.8695,-.8628;.4696,.8018,.8091;-.3421,1.3483,.5201;1.3177,1.2458,.4875;2.999,-1.0478,-.3951;-4.5445,.819,.0619;-2.1258,-1.7345,.1821;2.6458,1.8406,-.1326;3.1093,1.0687,-.5385;-1.5396,2.2112,.0901;-2.3913,1.7214,-.0559;3.2772,2.2672,.4549;-1.4095,2.7599,-.6896;-3.7266,.8012,-.4429;-3.4585,-.1454,-.5273;3.5752,-.5352,-.9874;3.3846,-.8518,-1.876;-2.6861,-1.6877,-.6092;-2.0405,-1.6902,-1.3264; 1.2283455 0.5304565 0.4369740 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= 2.45D-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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128269642 -783.549128270 1 7.811815421801e+02 -3.194918576238e+03 9.624698110981e+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= 3.16D+01 8.49D-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= 2.50D+00 1.81D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.79D-07 4.74D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.75D-10 1.49D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.12D-13 4.81D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.88D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.863 0.016 66.210 -0.806 1.087 57.242 81.471 0.392 75.530 -1.288 0.377 74.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3250S Fri Sep 30 01:44:58 2022 -24.65673 -24.65408 -24.64967 -19.18005 -19.15704 -19.15175 -19.14972 -19.13799 -19.13745 -6.87607 -1.21331 -1.17222 -1.16488 -1.08077 -1.05041 -1.04182 -1.03505 -1.03101 -1.01779 -0.60541 -0.60281 -0.57374 -0.56436 -0.56098 -0.55125 -0.54517 -0.53829 -0.51117 -0.50787 -0.46018 -0.44498 -0.44041 -0.43443 -0.41743 -0.41182 -0.40465 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35658 -0.34690 -0.34520 -0.33853 -0.32987 -0.01829 0.00150 0.01663 0.03361 0.04729 0.04832 0.07784 0.08948 0.09993 0.11043 0.11595 0.12664 0.13011 0.14130 0.14818 0.14992 0.15890 0.16287 0.16813 0.17675 0.17881 0.18247 0.19134 0.19406 0.20170 0.20665 0.21692 0.22078 0.23635 0.24816 0.25327 0.25800 0.26071 0.26373 0.27367 0.28151 0.28413 0.29236 0.29896 0.30798 0.31145 0.31521 0.33139 0.34045 0.35236 0.36211 0.36674 0.37390 0.39369 0.40052 0.40937 0.43613 0.46490 0.46748 0.48267 0.48646 0.49179 0.49445 0.50896 0.52400 0.53605 0.53728 0.56211 0.56924 0.57611 0.58441 0.60319 0.60737 0.63640 0.64984 0.66568 0.75988 0.90816 0.91765 0.93607 0.93832 0.94536 0.95356 0.96706 0.98215 0.98848 0.99207 1.01416 1.02307 1.03508 1.05150 1.05789 1.06483 1.06940 1.08037 1.09363 1.15617 1.21774 1.23618 1.25268 1.26208 1.26708 1.27691 1.29369 1.30223 1.31303 1.32076 1.33572 1.34852 1.36436 1.37130 1.37634 1.38794 1.39116 1.41182 1.41488 1.42705 1.44401 1.45667 1.46163 1.49000 1.49948 1.51159 1.52410 1.55282 1.57137 1.57514 1.60976 1.61282 1.62817 1.65309 1.69784 1.72047 1.72988 1.74743 1.78370 1.82327 1.86490 1.93615 1.95329 1.99220 1.99746 2.00897 2.01582 2.02773 2.04223 2.10938 2.18922 2.20543 2.24926 2.26913 2.29392 2.30394 2.30984 2.34929 2.36190 2.40068 2.47327 2.50361 2.51863 2.53436 2.59329 2.64560 2.67912 2.68339 2.71890 2.73599 2.78613 2.83723 3.07229 3.09095 3.09833 3.10101 3.10586 3.12403 3.14769 3.16780 3.18262 3.20052 3.22952 3.25325 3.27428 3.28571 3.29383 3.29691 3.33932 3.43482 3.63128 3.65300 3.67126 3.68931 3.73186 3.74365 3.77239 3.79515 3.80522 3.81181 3.82216 3.83620 3.85459 3.86823 3.87287 3.88733 3.89101 3.90119 3.90806 3.95977 3.97083 4.08036 4.24451 4.26562 4.37752 4.63569 4.65160 4.95429 4.96175 4.96322 4.97653 5.00626 5.05401 5.31713 5.34962 5.35655 5.37966 5.41211 5.51699 5.59304 5.60262 5.62821 5.64454 5.65598 5.75982 6.30313 6.32976 6.35746 6.40489 6.43084 6.46563 6.49028 6.57402 6.65712 14.53666 49.84342 49.85929 49.87276 49.89071 49.90886 49.93547 66.82044 66.82971 66.84966 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 0.845042 -0.372141 -0.363278 -0.365323 -0.834150 0.562445 0.518937 0.297446 0.283097 0.297533 -0.686678 0.413403 -0.695290 0.439348 0.285864 0.266946 -0.713405 0.431146 -0.578720 0.268244 -0.568145 0.267679 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 0.845042 -0.372141 -0.363278 -0.365323 0.247232 0.012589 0.011004 0.000838 -0.013030 -0.002934 0.00000 2.25205116e-01 1.08947375e+00 -6.81708659e-01 7.48630155e+01 1.57065172e-02 6.62104228e+01 -8.05746767e-01 1.08679467e+00 5.72423997e+01 -5.0871 -4.1998 -0.0005 0.0004 0.0012 3.2780 21.0370 30.6234 40.2302 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 21.0222 30.6064 40.2278 46.4651 64.0215 69.6837 85.5968 106.7190 154.3957 180.5705 204.1998 217.6674 230.1255 234.0980 238.9704 270.6281 279.0383 309.1782 314.9678 324.5659 352.6564 373.5286 383.0383 400.2478 485.7561 496.1521 508.8015 524.3170 531.1239 564.5399 612.9567 640.2417 737.9830 881.2469 912.0865 929.5418 943.7073 1006.1850 1037.8865 1082.5345 1139.6982 1331.1292 1636.2060 1649.7695 1656.6316 1676.4940 1691.3817 1772.7514 2777.4852 2974.3634 3266.4308 3385.5345 3389.8835 3689.4211 3726.8038 3845.6416 3874.1549 3875.7258 3881.2385 3887.9164 5.2771 5.2455 4.8580 8.1902 3.9846 5.0354 7.8303 7.9964 5.0410 6.6756 1.7021 2.6302 1.3600 1.2206 2.9418 4.5874 5.1691 1.3321 3.8223 1.1887 1.8196 2.0625 1.0820 5.5438 2.4249 5.5288 3.6345 1.2193 1.5308 1.3179 1.1294 1.1171 11.4212 1.0725 1.1594 1.1643 3.8659 1.0542 2.4279 4.0972 1.5986 1.2621 1.0824 1.0795 1.0733 1.0810 1.0692 1.0637 1.0970 1.0633 1.0665 1.0639 1.0638 1.0559 1.0548 1.0712 1.0660 1.0670 1.0718 1.0671 0.0014 0.0029 0.0046 0.0104 0.0096 0.0144 0.0338 0.0537 0.0708 0.1282 0.0418 0.0734 0.0424 0.0394 0.0990 0.1980 0.2371 0.0750 0.2234 0.0738 0.1333 0.1695 0.0935 0.5233 0.3371 0.8019 0.5544 0.1975 0.2544 0.2475 0.2500 0.2698 3.6648 0.4907 0.5683 0.5927 2.0285 0.6288 1.5409 2.8289 1.2234 1.3176 1.7073 1.7311 1.7355 1.7901 1.8022 1.9695 4.9861 5.5425 6.7043 7.1849 7.2024 8.4683 8.6317 9.3336 9.4272 9.4429 9.5125 9.5037 1.5740 0.0799 2.1086 1.0252 6.8059 3.8645 1.4287 2.5991 10.2266 17.2681 11.8675 81.1998 92.4052 100.1948 20.8120 26.3314 7.6819 53.7256 30.1165 238.1023 11.8632 65.9658 34.4161 54.1700 31.6382 1.0291 5.4521 84.8116 17.7161 105.8689 191.8721 236.6684 2.7497 152.8667 165.9463 111.9766 351.6393 41.9938 184.3891 286.1803 439.7254 103.1179 91.8754 56.0900 30.8906 127.6839 15.3897 77.4307 2790.5573 1236.9728 1104.9671 621.0009 1079.5444 321.2290 227.3280 79.3850 75.2360 93.4824 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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:-.2991,.8641,.16;-1.4193,.6874,.9681;-.153,2.1861,-.2712;.8601,.4348,.8208;-.5057,.02,-1.0886;-.5459,-.9879,-.9354;.1376,.2305,-1.8381;1.5478,2.6662,-.866;-1.8027,-3.706,2.0949;-1.0289,-.3022,2.5424;1.2491,.5934,-2.9034;1.7832,1.3111,-2.4848;-.6004,-2.5133,-.7512;-.8172,-2.8274,.1658;.9717,.9192,-3.7652;.1824,-3.0021,-1.0234;-1.0164,-3.2643,1.7624;-.8597,-2.478,2.3389;2.334,2.5655,-1.4293;3.0653,2.391,-.8286;-.5228,-.9469,3.0626;.3909,-.6954,2.8807; 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 CONF53 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 46 667.7387429740 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) -0.0206482837 0.000000 1.392514 0.000000 1.398232 2.320666 0.000000 1.401626 2.298032 2.299022 0.000000 1.521250 2.347438 2.341935 2.383961 0.000000 2.165821 2.682020 3.266519 2.661847 1.020298 0.000000 2.141127 3.241549 2.522708 2.762811 1.009864 1.663285 0.000000 2.776992 4.010421 1.864676 2.880516 3.356962 4.212091 2.977682 0.000000 5.185526 4.551754 6.560201 5.085276 5.069475 4.260257 5.893070 7.784463 0.000000 2.751152 1.900039 3.856861 2.660005 3.682702 3.577593 4.564366 5.202756 3.519210 0.000000 3.443030 4.702965 3.380954 3.747765 2.588727 3.097696 1.581781 2.921761 7.265032 5.970635 0.000000 3.395694 4.750544 3.068267 3.542132 2.975817 3.620949 2.072223 2.124162 7.681366 5.981958 0.987746 0.000000 3.511059 3.724444 4.744975 3.646301 2.557398 1.537392 3.042041 5.608513 3.311841 3.990098 4.207607 4.828356 0.000000 3.727648 3.655186 5.076155 3.726183 3.127025 2.161002 3.778587 6.069438 2.337600 3.474190 5.038998 5.560155 0.993288 0.000000 4.126130 5.308008 3.883006 4.612804 3.186738 3.734711 2.209946 3.433518 7.964294 6.729076 0.962190 1.565747 4.830901 5.717529 0.000000 4.071835 4.488288 5.253202 3.958933 3.100163 2.143649 3.333973 5.832646 3.762940 4.633839 4.195253 4.827285 0.962186 1.563320 4.849482 0.000000 4.486179 4.050884 5.881166 4.253431 4.379018 3.561097 5.148640 6.975339 0.961196 3.063182 6.464047 6.841862 2.656173 1.667208 7.211697 3.044080 0.000000 4.028823 3.494603 5.391292 3.707705 4.255972 3.611090 5.077156 6.521579 1.567382 2.191891 6.431339 6.679109 3.101171 2.201397 7.221844 3.558897 0.987536 0.000000 3.514838 4.833431 2.769502 3.431489 3.828805 4.600556 3.231672 0.972371 8.298421 5.942029 2.690557 1.729403 5.904635 6.446559 3.165811 5.982737 7.443068 7.059489 0.000000 3.824655 5.122663 3.272590 3.377846 4.294342 4.946683 3.776015 1.542693 8.331679 5.948061 3.291602 2.356437 6.123323 6.579830 3.895229 6.118416 7.440154 7.010394 0.962373 0.000000 3.428514 2.803811 4.589821 2.974448 4.262390 3.998328 5.083206 5.725043 3.191771 0.970728 6.411336 6.417934 4.123724 3.466215 7.234270 4.627877 2.702784 1.726780 6.377740 6.257559 0.000000 3.210962 2.974348 4.305008 2.396018 4.131759 3.940350 4.815427 5.164964 3.807009 1.511565 5.987765 5.895185 4.180738 3.657312 6.863839 4.539513 3.135430 2.243988 5.743291 5.516958 0.964979 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:.3974,-.6873,.5069;-.6506,-1.2114,1.2592;1.6362,-1.2281,.8647;.1623,-.8695,-.8628;.4696,.8018,.8091;-.3421,1.3483,.5201;1.3177,1.2458,.4875;2.999,-1.0478,-.3951;-4.5445,.819,.0619;-2.1258,-1.7345,.1821;2.6458,1.8406,-.1326;3.1093,1.0687,-.5385;-1.5396,2.2112,.0901;-2.3913,1.7214,-.0559;3.2772,2.2672,.4549;-1.4095,2.7599,-.6896;-3.7266,.8012,-.4429;-3.4585,-.1454,-.5273;3.5752,-.5352,-.9874;3.3846,-.8518,-1.876;-2.6861,-1.6877,-.6092;-2.0405,-1.6902,-1.3264; 1.2283455 0.5304565 0.4369740 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= 2.45D-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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128269622 -783.549128270 1 7.811815450693e+02 -3.194918577862e+03 9.624698098332e+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. PT45.700S Fri Sep 30 01:45:04 2022 -24.65673 -24.65408 -24.64967 -19.18005 -19.15704 -19.15175 -19.14972 -19.13799 -19.13745 -6.87607 -1.21331 -1.17222 -1.16488 -1.08077 -1.05041 -1.04182 -1.03505 -1.03101 -1.01779 -0.60541 -0.60281 -0.57374 -0.56436 -0.56098 -0.55125 -0.54517 -0.53829 -0.51117 -0.50787 -0.46018 -0.44498 -0.44041 -0.43443 -0.41743 -0.41182 -0.40465 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35658 -0.34690 -0.34520 -0.33853 -0.32987 -0.01829 0.00150 0.01663 0.03361 0.04729 0.04832 0.07784 0.08948 0.09993 0.11043 0.11595 0.12664 0.13011 0.14130 0.14818 0.14992 0.15890 0.16287 0.16813 0.17675 0.17881 0.18247 0.19134 0.19406 0.20170 0.20665 0.21692 0.22078 0.23635 0.24816 0.25327 0.25800 0.26071 0.26373 0.27367 0.28151 0.28413 0.29236 0.29896 0.30798 0.31145 0.31521 0.33139 0.34045 0.35236 0.36211 0.36674 0.37390 0.39369 0.40052 0.40937 0.43613 0.46490 0.46748 0.48267 0.48646 0.49179 0.49445 0.50896 0.52400 0.53605 0.53728 0.56211 0.56924 0.57611 0.58441 0.60319 0.60737 0.63640 0.64984 0.66568 0.75988 0.90816 0.91765 0.93607 0.93832 0.94536 0.95356 0.96706 0.98215 0.98848 0.99207 1.01416 1.02307 1.03508 1.05150 1.05789 1.06483 1.06940 1.08037 1.09363 1.15617 1.21774 1.23618 1.25268 1.26208 1.26708 1.27691 1.29369 1.30223 1.31303 1.32076 1.33572 1.34852 1.36436 1.37130 1.37634 1.38794 1.39116 1.41182 1.41488 1.42705 1.44401 1.45667 1.46163 1.49000 1.49948 1.51159 1.52410 1.55282 1.57137 1.57514 1.60976 1.61282 1.62817 1.65309 1.69784 1.72047 1.72988 1.74743 1.78370 1.82327 1.86490 1.93615 1.95329 1.99220 1.99746 2.00897 2.01582 2.02773 2.04223 2.10938 2.18922 2.20543 2.24926 2.26913 2.29392 2.30394 2.30984 2.34929 2.36190 2.40068 2.47327 2.50361 2.51863 2.53436 2.59329 2.64560 2.67912 2.68339 2.71890 2.73599 2.78613 2.83723 3.07229 3.09095 3.09833 3.10101 3.10586 3.12403 3.14769 3.16780 3.18262 3.20052 3.22952 3.25325 3.27428 3.28571 3.29383 3.29691 3.33932 3.43482 3.63128 3.65300 3.67126 3.68931 3.73186 3.74365 3.77239 3.79515 3.80522 3.81181 3.82216 3.83620 3.85459 3.86823 3.87287 3.88733 3.89101 3.90119 3.90806 3.95977 3.97083 4.08036 4.24451 4.26562 4.37752 4.63569 4.65160 4.95429 4.96175 4.96322 4.97653 5.00626 5.05401 5.31713 5.34962 5.35655 5.37966 5.41211 5.51699 5.59304 5.60262 5.62821 5.64454 5.65598 5.75982 6.30313 6.32976 6.35746 6.40489 6.43084 6.46563 6.49028 6.57402 6.65712 14.53666 49.84342 49.85929 49.87276 49.89071 49.90886 49.93547 66.82044 66.82971 66.84966 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 0.845042 -0.372142 -0.363278 -0.365323 -0.834150 0.562445 0.518937 0.297446 0.283097 0.297533 -0.686678 0.413403 -0.695290 0.439348 0.285864 0.266946 -0.713405 0.431146 -0.578720 0.268244 -0.568145 0.267679 0.00000 0.5724 2.7692 -1.7327 3.3164 -52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333 4.8110 -1.8129 -2.9981 0.5572 -3.4372 3.3333 -31.2528 12.7087 -16.0501 17.7937 31.2711 19.1100 12.8512 -4.3055 -7.6356 16.6203 -1730.8226 -681.1118 -231.3483 8.1239 -79.3910 -12.3557 -15.8525 -28.4685 15.1318 -423.7741 -336.0968 -151.9659 45.1723 21.0082 -3.3890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491283 RMSD=9.966e-10 Dipole=0.7458546,-0.7505663,-0.7633792 Quadrupole=0.4162625,-1.310945,0.8946825,4.3611892,-0.9392182,-1.1768593 PG=C01 [X(B1F3H12O6)] 0 -0.2990998643 0.8640560838 0.1599801311 0 -1.4192668784 0.6874342723 0.9681424065 0 -0.1529544467 2.186090521 -0.271201854 0 0.8600803331 0.4348380098 0.8207584408 0 -0.5056983275 0.0199834724 -1.0886430545 0 -0.545935595 -0.9879446523 -0.9354412079 0 0.1376302277 0.2304551297 -1.8380793451 0 1.5478287385 2.6662373545 -0.8660221236 0 -1.8027124367 -3.7059662141 2.0948497593 0 -1.0288976125 -0.3021869504 2.5424393062 0 1.2491255284 0.5934083911 -2.903384575 0 1.7832296276 1.3111446922 -2.4847792453 0 -0.6003658732 -2.5132902551 -0.7512311039 0 -0.8171827656 -2.8274092597 0.1657971527 0 0.9717264233 0.9192341008 -3.7651829143 0 0.1824027017 -3.0021477826 -1.0234308837 0 -1.0163823835 -3.2643467866 1.7623520493 0 -0.8596754017 -2.4780344253 2.3388783087 0 2.3339998286 2.5655298669 -1.4293143482 0 3.0653056487 2.3909886494 -0.8285743782 0 -0.5228011983 -0.9468588909 3.062609089 0 0.390897246 -0.6953518229 2.8807202706 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:-.2991,.8641,.16;-1.4193,.6874,.9681;-.153,2.1861,-.2712;.8601,.4348,.8208;-.5057,.02,-1.0886;-.5459,-.9879,-.9354;.1376,.2305,-1.8381;1.5478,2.6662,-.866;-1.8027,-3.706,2.0949;-1.0289,-.3022,2.5424;1.2491,.5934,-2.9034;1.7832,1.3111,-2.4848;-.6004,-2.5133,-.7512;-.8172,-2.8274,.1658;.9717,.9192,-3.7652;.1824,-3.0021,-1.0234;-1.0164,-3.2643,1.7624;-.8597,-2.478,2.3389;2.334,2.5655,-1.4293;3.0653,2.391,-.8286;-.5228,-.9469,3.0626;.3909,-.6954,2.8807; 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 CONF53 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 46 667.7387429740 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) -0.0206482837 0.000000 1.392514 0.000000 1.398232 2.320666 0.000000 1.401626 2.298032 2.299022 0.000000 1.521250 2.347438 2.341935 2.383961 0.000000 2.165821 2.682020 3.266519 2.661847 1.020298 0.000000 2.141127 3.241549 2.522708 2.762811 1.009864 1.663285 0.000000 2.776992 4.010421 1.864676 2.880516 3.356962 4.212091 2.977682 0.000000 5.185526 4.551754 6.560201 5.085276 5.069475 4.260257 5.893070 7.784463 0.000000 2.751152 1.900039 3.856861 2.660005 3.682702 3.577593 4.564366 5.202756 3.519210 0.000000 3.443030 4.702965 3.380954 3.747765 2.588727 3.097696 1.581781 2.921761 7.265032 5.970635 0.000000 3.395694 4.750544 3.068267 3.542132 2.975817 3.620949 2.072223 2.124162 7.681366 5.981958 0.987746 0.000000 3.511059 3.724444 4.744975 3.646301 2.557398 1.537392 3.042041 5.608513 3.311841 3.990098 4.207607 4.828356 0.000000 3.727648 3.655186 5.076155 3.726183 3.127025 2.161002 3.778587 6.069438 2.337600 3.474190 5.038998 5.560155 0.993288 0.000000 4.126130 5.308008 3.883006 4.612804 3.186738 3.734711 2.209946 3.433518 7.964294 6.729076 0.962190 1.565747 4.830901 5.717529 0.000000 4.071835 4.488288 5.253202 3.958933 3.100163 2.143649 3.333973 5.832646 3.762940 4.633839 4.195253 4.827285 0.962186 1.563320 4.849482 0.000000 4.486179 4.050884 5.881166 4.253431 4.379018 3.561097 5.148640 6.975339 0.961196 3.063182 6.464047 6.841862 2.656173 1.667208 7.211697 3.044080 0.000000 4.028823 3.494603 5.391292 3.707705 4.255972 3.611090 5.077156 6.521579 1.567382 2.191891 6.431339 6.679109 3.101171 2.201397 7.221844 3.558897 0.987536 0.000000 3.514838 4.833431 2.769502 3.431489 3.828805 4.600556 3.231672 0.972371 8.298421 5.942029 2.690557 1.729403 5.904635 6.446559 3.165811 5.982737 7.443068 7.059489 0.000000 3.824655 5.122663 3.272590 3.377846 4.294342 4.946683 3.776015 1.542693 8.331679 5.948061 3.291602 2.356437 6.123323 6.579830 3.895229 6.118416 7.440154 7.010394 0.962373 0.000000 3.428514 2.803811 4.589821 2.974448 4.262390 3.998328 5.083206 5.725043 3.191771 0.970728 6.411336 6.417934 4.123724 3.466215 7.234270 4.627877 2.702784 1.726780 6.377740 6.257559 0.000000 3.210962 2.974348 4.305008 2.396018 4.131759 3.940350 4.815427 5.164964 3.807009 1.511565 5.987765 5.895185 4.180738 3.657312 6.863839 4.539513 3.135430 2.243988 5.743291 5.516958 0.964979 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:.3974,-.6873,.5069;-.6506,-1.2114,1.2592;1.6362,-1.2281,.8647;.1623,-.8695,-.8628;.4696,.8018,.8091;-.3421,1.3483,.5201;1.3177,1.2458,.4875;2.999,-1.0478,-.3951;-4.5445,.819,.0619;-2.1258,-1.7345,.1821;2.6458,1.8406,-.1326;3.1093,1.0687,-.5385;-1.5396,2.2112,.0901;-2.3913,1.7214,-.0559;3.2772,2.2672,.4549;-1.4095,2.7599,-.6896;-3.7266,.8012,-.4429;-3.4585,-.1454,-.5273;3.5752,-.5352,-.9874;3.3846,-.8518,-1.876;-2.6861,-1.6877,-.6092;-2.0405,-1.6902,-1.3264; 1.2283455 0.5304565 0.4369740 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= 2.45D-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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128269622 -783.549128270 1 7.811815450693e+02 -3.194918577862e+03 9.624698098332e+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 7.7211 160.58 0.0327 0.000 46 47 0.61996 46 48 -0.30150 -783.265383537 2 Singlet-A 7.9163 156.62 0.0572 0.000 44 47 0.25852 44 48 0.10396 45 47 0.54731 45 48 -0.30214 3 Singlet-A 7.9339 156.27 0.0693 0.000 43 47 -0.14307 44 47 0.56919 44 48 0.21388 45 47 -0.23829 45 48 0.14835 4 Singlet-A 8.0246 154.50 0.0453 0.000 43 47 0.62266 43 48 -0.18322 43 49 0.11839 44 47 0.15565 5 Singlet-A 8.2091 151.03 0.0416 0.000 42 47 0.63703 42 48 0.20193 42 49 0.10646 43 48 0.10380 6 Singlet-A 8.3104 149.19 0.0181 0.000 46 47 0.32324 46 48 0.59361 46 49 0.10247 7 Singlet-A 8.5118 145.66 0.0157 0.000 45 47 0.36179 45 48 0.55205 45 51 -0.14078 8 Singlet-A 8.6922 142.64 0.0139 0.000 41 47 -0.39859 42 47 -0.11054 43 47 0.20708 43 48 0.44736 44 48 0.21009 46 49 -0.10404 9 Singlet-A 8.7267 142.07 0.0013 0.000 45 48 -0.13243 46 48 -0.16331 46 49 0.61694 46 50 -0.10902 46 52 0.13086 10 Singlet-A 8.7942 140.98 0.0027 0.000 43 48 -0.18830 44 47 -0.27165 44 48 0.56242 44 49 -0.17209 11 Singlet-A 8.8398 140.26 0.0084 0.000 41 47 0.53880 42 48 -0.10954 43 47 0.12037 43 48 0.40428 12 Singlet-A 8.9656 138.29 0.0008 0.000 41 47 0.12027 42 47 -0.20204 42 48 0.28562 44 48 0.16483 44 49 0.47284 44 50 0.16619 44 52 -0.10037 45 49 0.16017 13 Singlet-A 8.9973 137.80 0.0027 0.000 39 47 -0.17419 44 49 -0.13000 45 49 0.56514 45 50 -0.17935 45 52 0.10347 46 49 -0.11270 46 50 0.10325 46 51 0.11743 14 Singlet-A 9.0441 137.09 0.0012 0.000 39 47 0.13529 40 47 0.64338 42 48 -0.14605 44 49 0.13365 15 Singlet-A 9.0670 136.74 0.0039 0.000 40 47 0.19304 42 47 -0.14184 42 48 0.50744 42 50 0.10875 43 49 0.18033 44 48 -0.13151 44 49 -0.28031 16 Singlet-A 9.1293 135.81 0.0035 0.000 39 47 -0.27548 43 47 -0.10219 43 48 0.12502 43 49 0.51527 43 50 -0.17191 43 51 -0.10013 44 49 0.14489 45 49 -0.13924 17 Singlet-A 9.1313 135.78 0.0011 0.000 39 47 0.50534 39 48 -0.19742 40 47 -0.15880 43 49 0.25184 45 49 0.20682 18 Singlet-A 9.1886 134.93 0.0033 0.000 39 47 0.13634 45 48 -0.14724 45 49 -0.16795 45 51 -0.29952 46 48 0.11513 46 50 0.41056 46 51 0.32862 46 52 0.11188 19 Singlet-A 9.3013 133.30 0.0029 0.000 42 48 -0.17213 42 49 0.61286 42 50 0.16008 42 52 -0.12318 43 50 0.10646 20 Singlet-A 9.3127 133.13 0.0011 0.000 39 47 -0.10568 45 48 0.12618 45 50 0.22452 45 51 0.21946 46 50 0.51783 46 51 -0.25950 PT2866.900S Fri Sep 30 01:51:51 2022 -24.65673 -24.65408 -24.64967 -19.18005 -19.15704 -19.15175 -19.14972 -19.13799 -19.13745 -6.87607 -1.21331 -1.17222 -1.16488 -1.08077 -1.05041 -1.04182 -1.03505 -1.03101 -1.01779 -0.60541 -0.60281 -0.57374 -0.56436 -0.56098 -0.55125 -0.54517 -0.53829 -0.51117 -0.50787 -0.46018 -0.44498 -0.44041 -0.43443 -0.41743 -0.41182 -0.40465 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35658 -0.34690 -0.34520 -0.33853 -0.32987 -0.01829 0.00150 0.01663 0.03361 0.04729 0.04832 0.07784 0.08948 0.09993 0.11043 0.11595 0.12664 0.13011 0.14130 0.14818 0.14992 0.15890 0.16287 0.16813 0.17675 0.17881 0.18247 0.19134 0.19406 0.20170 0.20665 0.21692 0.22078 0.23635 0.24816 0.25327 0.25800 0.26071 0.26373 0.27367 0.28151 0.28413 0.29236 0.29896 0.30798 0.31145 0.31521 0.33139 0.34045 0.35236 0.36211 0.36674 0.37390 0.39369 0.40052 0.40937 0.43613 0.46490 0.46748 0.48267 0.48646 0.49179 0.49445 0.50896 0.52400 0.53605 0.53728 0.56211 0.56924 0.57611 0.58441 0.60319 0.60737 0.63640 0.64984 0.66568 0.75988 0.90816 0.91765 0.93607 0.93832 0.94536 0.95356 0.96706 0.98215 0.98848 0.99207 1.01416 1.02307 1.03508 1.05150 1.05789 1.06483 1.06940 1.08037 1.09363 1.15617 1.21774 1.23618 1.25268 1.26208 1.26708 1.27691 1.29369 1.30223 1.31303 1.32076 1.33572 1.34852 1.36436 1.37130 1.37634 1.38794 1.39116 1.41182 1.41488 1.42705 1.44401 1.45667 1.46163 1.49000 1.49948 1.51159 1.52410 1.55282 1.57137 1.57514 1.60976 1.61282 1.62817 1.65309 1.69784 1.72047 1.72988 1.74743 1.78370 1.82327 1.86490 1.93615 1.95329 1.99220 1.99746 2.00897 2.01582 2.02773 2.04223 2.10938 2.18922 2.20543 2.24926 2.26913 2.29392 2.30394 2.30984 2.34929 2.36190 2.40068 2.47327 2.50361 2.51863 2.53436 2.59329 2.64560 2.67912 2.68339 2.71890 2.73599 2.78613 2.83723 3.07229 3.09095 3.09833 3.10101 3.10586 3.12403 3.14769 3.16780 3.18262 3.20052 3.22952 3.25325 3.27428 3.28571 3.29383 3.29691 3.33932 3.43482 3.63128 3.65300 3.67126 3.68931 3.73186 3.74365 3.77239 3.79515 3.80522 3.81181 3.82216 3.83620 3.85459 3.86823 3.87287 3.88733 3.89101 3.90119 3.90806 3.95977 3.97083 4.08036 4.24451 4.26562 4.37752 4.63569 4.65160 4.95429 4.96175 4.96322 4.97653 5.00626 5.05401 5.31713 5.34962 5.35655 5.37966 5.41211 5.51699 5.59304 5.60262 5.62821 5.64454 5.65598 5.75982 6.30313 6.32976 6.35746 6.40489 6.43084 6.46563 6.49028 6.57402 6.65712 14.53666 49.84342 49.85929 49.87276 49.89071 49.90886 49.93547 66.82044 66.82971 66.84966 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 0.845042 -0.372142 -0.363278 -0.365323 -0.834150 0.562445 0.518937 0.297446 0.283097 0.297533 -0.686678 0.413403 -0.695290 0.439348 0.285864 0.266946 -0.713405 0.431146 -0.578720 0.268244 -0.568145 0.267679 -0.00000 0.5724 2.7692 -1.7327 3.3164 -52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333 4.8110 -1.8129 -2.9981 0.5572 -3.4372 3.3333 -31.2528 12.7087 -16.0501 17.7937 31.2711 19.1100 12.8512 -4.3055 -7.6356 16.6203 -1730.8226 -681.1118 -231.3483 8.1239 -79.3910 -12.3557 -15.8525 -28.4685 15.1318 -423.7741 -336.0968 -151.9659 45.1723 21.0082 -3.3890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491283 RMSD=9.966e-10 PG=C01 [X(B1F3H12O6)] 0 -0.2990998643 0.8640560838 0.1599801311 0 -1.4192668784 0.6874342723 0.9681424065 0 -0.1529544467 2.186090521 -0.271201854 0 0.8600803331 0.4348380098 0.8207584408 0 -0.5056983275 0.0199834724 -1.0886430545 0 -0.545935595 -0.9879446523 -0.9354412079 0 0.1376302277 0.2304551297 -1.8380793451 0 1.5478287385 2.6662373545 -0.8660221236 0 -1.8027124367 -3.7059662141 2.0948497593 0 -1.0288976125 -0.3021869504 2.5424393062 0 1.2491255284 0.5934083911 -2.903384575 0 1.7832296276 1.3111446922 -2.4847792453 0 -0.6003658732 -2.5132902551 -0.7512311039 0 -0.8171827656 -2.8274092597 0.1657971527 0 0.9717264233 0.9192341008 -3.7651829143 0 0.1824027017 -3.0021477826 -1.0234308837 0 -1.0163823835 -3.2643467866 1.7623520493 0 -0.8596754017 -2.4780344253 2.3388783087 0 2.3339998286 2.5655298669 -1.4293143482 0 3.0653056487 2.3909886494 -0.8285743782 0 -0.5228011983 -0.9468588909 3.062609089 0 0.390897246 -0.6953518229 2.8807202706 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:-.2991,.8641,.16;-1.4193,.6874,.9681;-.153,2.1861,-.2712;.8601,.4348,.8208;-.5057,.02,-1.0886;-.5459,-.9879,-.9354;.1376,.2305,-1.8381;1.5478,2.6662,-.866;-1.8027,-3.706,2.0949;-1.0289,-.3022,2.5424;1.2491,.5934,-2.9034;1.7832,1.3111,-2.4848;-.6004,-2.5133,-.7512;-.8172,-2.8274,.1658;.9717,.9192,-3.7652;.1824,-3.0021,-1.0234;-1.0164,-3.2643,1.7624;-.8597,-2.478,2.3389;2.334,2.5655,-1.4293;3.0653,2.391,-.8286;-.5228,-.9469,3.0626;.3909,-.6954,2.8807; 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 CONF53 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 46 667.7387429740 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) -0.0206482837 0.000000 1.392514 0.000000 1.398232 2.320666 0.000000 1.401626 2.298032 2.299022 0.000000 1.521250 2.347438 2.341935 2.383961 0.000000 2.165821 2.682020 3.266519 2.661847 1.020298 0.000000 2.141127 3.241549 2.522708 2.762811 1.009864 1.663285 0.000000 2.776992 4.010421 1.864676 2.880516 3.356962 4.212091 2.977682 0.000000 5.185526 4.551754 6.560201 5.085276 5.069475 4.260257 5.893070 7.784463 0.000000 2.751152 1.900039 3.856861 2.660005 3.682702 3.577593 4.564366 5.202756 3.519210 0.000000 3.443030 4.702965 3.380954 3.747765 2.588727 3.097696 1.581781 2.921761 7.265032 5.970635 0.000000 3.395694 4.750544 3.068267 3.542132 2.975817 3.620949 2.072223 2.124162 7.681366 5.981958 0.987746 0.000000 3.511059 3.724444 4.744975 3.646301 2.557398 1.537392 3.042041 5.608513 3.311841 3.990098 4.207607 4.828356 0.000000 3.727648 3.655186 5.076155 3.726183 3.127025 2.161002 3.778587 6.069438 2.337600 3.474190 5.038998 5.560155 0.993288 0.000000 4.126130 5.308008 3.883006 4.612804 3.186738 3.734711 2.209946 3.433518 7.964294 6.729076 0.962190 1.565747 4.830901 5.717529 0.000000 4.071835 4.488288 5.253202 3.958933 3.100163 2.143649 3.333973 5.832646 3.762940 4.633839 4.195253 4.827285 0.962186 1.563320 4.849482 0.000000 4.486179 4.050884 5.881166 4.253431 4.379018 3.561097 5.148640 6.975339 0.961196 3.063182 6.464047 6.841862 2.656173 1.667208 7.211697 3.044080 0.000000 4.028823 3.494603 5.391292 3.707705 4.255972 3.611090 5.077156 6.521579 1.567382 2.191891 6.431339 6.679109 3.101171 2.201397 7.221844 3.558897 0.987536 0.000000 3.514838 4.833431 2.769502 3.431489 3.828805 4.600556 3.231672 0.972371 8.298421 5.942029 2.690557 1.729403 5.904635 6.446559 3.165811 5.982737 7.443068 7.059489 0.000000 3.824655 5.122663 3.272590 3.377846 4.294342 4.946683 3.776015 1.542693 8.331679 5.948061 3.291602 2.356437 6.123323 6.579830 3.895229 6.118416 7.440154 7.010394 0.962373 0.000000 3.428514 2.803811 4.589821 2.974448 4.262390 3.998328 5.083206 5.725043 3.191771 0.970728 6.411336 6.417934 4.123724 3.466215 7.234270 4.627877 2.702784 1.726780 6.377740 6.257559 0.000000 3.210962 2.974348 4.305008 2.396018 4.131759 3.940350 4.815427 5.164964 3.807009 1.511565 5.987765 5.895185 4.180738 3.657312 6.863839 4.539513 3.135430 2.243988 5.743291 5.516958 0.964979 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:.3974,-.6873,.5069;-.6506,-1.2114,1.2592;1.6362,-1.2281,.8647;.1623,-.8695,-.8628;.4696,.8018,.8091;-.3421,1.3483,.5201;1.3177,1.2458,.4875;2.999,-1.0478,-.3951;-4.5445,.819,.0619;-2.1258,-1.7345,.1821;2.6458,1.8406,-.1326;3.1093,1.0687,-.5385;-1.5396,2.2112,.0901;-2.3913,1.7214,-.0559;3.2772,2.2672,.4549;-1.4095,2.7599,-.6896;-3.7266,.8012,-.4429;-3.4585,-.1454,-.5273;3.5752,-.5352,-.9874;3.3846,-.8518,-1.876;-2.6861,-1.6877,-.6092;-2.0405,-1.6902,-1.3264; 1.2283455 0.5304565 0.4369740 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= 4.84D-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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553958356731 -783.591304623506 -0.037346266774 -783.591506648630 -0.000202025125 -783.591779029296 -0.000272380666 -783.591795011928 -0.000015982632 -783.591796042607 -0.000001030679 -783.591796107589 -0.000000064982 -783.591796119085 -0.000000011496 -783.591796119174 -0.000000000089 -783.591796119281 -0.000000000107 -783.591796119 10 7.810577445015e+02 -3.195131036618e+03 9.627634013071e+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. PT1348.800S Fri Sep 30 01:54:50 2022 -24.65359 -24.65093 -24.64514 -19.17689 -19.15576 -19.15011 -19.14874 -19.13678 -19.13579 -6.86398 -1.20767 -1.16759 -1.15950 -1.07720 -1.04772 -1.03946 -1.03220 -1.02824 -1.01520 -0.60179 -0.59805 -0.57088 -0.56208 -0.55796 -0.54878 -0.54189 -0.53365 -0.50661 -0.50367 -0.45858 -0.44361 -0.43821 -0.43204 -0.41539 -0.41029 -0.40302 -0.40268 -0.39332 -0.38177 -0.37784 -0.37088 -0.35575 -0.34639 -0.34438 -0.33780 -0.32907 -0.01779 0.00148 0.01612 0.03324 0.04648 0.04752 0.07649 0.08740 0.09912 0.10845 0.11411 0.12544 0.12888 0.14041 0.14579 0.14877 0.15735 0.16094 0.16544 0.17350 0.17456 0.18012 0.18894 0.19014 0.19656 0.20300 0.21369 0.21548 0.22850 0.23998 0.24390 0.24907 0.25468 0.25899 0.26499 0.27585 0.27814 0.28386 0.28590 0.29610 0.29986 0.31254 0.31918 0.32404 0.34325 0.35145 0.35524 0.36583 0.37365 0.38248 0.39334 0.40743 0.41186 0.43567 0.44532 0.45267 0.45832 0.46501 0.47445 0.48276 0.49292 0.50241 0.50567 0.52712 0.53582 0.54470 0.54882 0.55374 0.57517 0.58313 0.59206 0.60641 0.61721 0.62314 0.62742 0.65032 0.66549 0.67056 0.67659 0.68585 0.69944 0.70849 0.74364 0.75012 0.76502 0.76878 0.77597 0.79789 0.80485 0.80879 0.83297 0.84288 0.84634 0.85363 0.86081 0.87903 0.89464 0.90371 0.91166 0.92913 0.94386 0.94614 0.95784 0.96633 0.97140 0.97747 1.00313 1.00839 1.02324 1.02900 1.03249 1.04127 1.04855 1.05817 1.06428 1.07357 1.08892 1.10335 1.11071 1.11834 1.13346 1.13692 1.14866 1.15609 1.16334 1.17117 1.18363 1.18561 1.19698 1.20680 1.22329 1.23844 1.24960 1.25986 1.26079 1.28744 1.29649 1.30054 1.30940 1.31837 1.33003 1.34109 1.34713 1.35418 1.37195 1.37937 1.38685 1.39552 1.40538 1.42671 1.43326 1.44347 1.45415 1.45599 1.47874 1.48412 1.50351 1.50712 1.51574 1.52136 1.53989 1.55484 1.56692 1.58052 1.59313 1.61248 1.62879 1.63616 1.64158 1.65314 1.67248 1.68006 1.69007 1.70737 1.72621 1.73909 1.76275 1.78404 1.80565 1.82000 1.84017 1.86941 1.89388 1.94177 1.97455 2.01310 2.03118 2.09825 2.12434 2.16025 2.17505 2.18363 2.22167 2.22824 2.24679 2.26778 2.28538 2.31014 2.37768 2.51459 2.56500 2.58830 2.62878 2.66316 2.68453 2.71092 2.72467 2.74465 2.75945 2.76445 2.78719 2.80697 2.81824 2.82650 2.84316 2.90405 2.97514 3.01711 3.07732 3.11540 3.12930 3.15420 3.16541 3.19151 3.21986 3.22457 3.24661 3.27209 3.29380 3.30801 3.31962 3.34474 3.35652 3.36667 3.38179 3.38713 3.40469 3.41477 3.42041 3.44658 3.45608 3.46433 3.47454 3.49528 3.51087 3.53963 3.56562 3.61555 3.62773 3.64696 3.70398 3.74914 3.75975 3.78293 3.80934 3.83605 3.97421 3.99158 3.99903 4.00878 4.02618 4.05525 4.12584 4.15118 4.16055 4.16393 4.17087 4.20808 4.23203 4.27642 4.28625 4.30436 4.31251 4.33571 4.40254 4.60001 4.60682 4.60892 4.62496 4.63260 4.64692 4.65359 4.67443 4.71360 4.72103 4.73437 4.74026 4.75294 4.76352 4.78418 4.80922 4.81428 4.83223 4.83745 4.84973 4.88951 4.91421 4.94712 4.95569 4.96787 4.97199 4.99732 5.03554 5.06291 5.06490 5.07203 5.09492 5.09658 5.11609 5.12358 5.14458 5.15088 5.16771 5.18319 5.18664 5.21090 5.22856 5.25128 5.25439 5.26189 5.27208 5.27555 5.29949 5.36673 5.37272 5.38337 5.40451 5.41155 5.42552 5.44013 5.44689 5.45647 5.48816 5.49021 5.51322 5.53107 5.56213 5.57591 5.58855 5.59409 5.59967 5.61198 5.65081 5.67998 5.69607 5.72146 5.72827 5.75173 5.77189 5.78784 5.79690 5.83490 5.87465 5.92647 6.09162 6.42250 6.47244 6.49621 6.52326 6.54482 6.56410 6.64617 6.64790 6.65118 6.66813 6.68998 6.72280 6.73350 6.75168 6.77756 6.78829 6.86726 6.90564 6.91925 6.93254 6.93626 6.95258 6.95375 6.97438 7.00096 7.01639 7.02800 7.03330 7.05393 7.07286 7.09056 7.14164 7.18052 7.24172 7.33798 7.36515 7.43281 7.44260 7.47486 7.64073 8.02484 8.05314 14.35262 14.36037 14.36633 14.37579 14.38101 14.38482 14.39318 14.40234 14.41208 14.42032 14.43037 14.43210 14.44324 14.44901 14.45569 14.46390 14.47738 14.57986 14.64278 14.64845 14.65368 14.65726 14.66301 14.79006 14.95265 15.02562 15.03384 15.04809 15.06147 15.09468 16.01684 19.32812 19.35303 19.35729 19.37257 19.37760 19.40368 19.40985 19.43397 19.45627 19.47150 19.48210 19.54499 19.59314 19.60417 19.61883 49.98178 49.99233 49.99823 50.01513 50.02415 50.09013 66.98784 67.06992 67.07140 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 1.097909 -0.396972 -0.378694 -0.360867 -1.121848 0.647448 0.573583 0.323500 0.237260 0.306021 -0.699521 0.450515 -0.709869 0.481621 0.242039 0.228257 -0.707394 0.461810 -0.579607 0.233184 -0.589074 0.260700 -0.00000 0.5607 2.8267 -1.6540 3.3226 -51.8265 -58.6051 -59.8164 0.6514 -3.2824 3.1755 4.9228 -1.8557 -3.0670 0.6514 -3.2824 3.1755 -29.1985 13.1583 -15.4437 16.6395 30.2989 17.6886 12.4354 -4.1760 -7.2609 15.8259 -1711.9857 -677.4199 -230.0756 8.1459 -77.2592 -10.0046 -15.8925 -27.6717 14.5430 -420.2743 -334.0590 -150.7242 43.8405 21.0957 -3.5567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917961 RMSD=2.448e-09 Dipole=0.7162176,-0.7599698,-0.7863314 Quadrupole=0.3101405,-1.2640362,0.9538957,4.2483082,-1.0233221,-1.271207 PG=C01 [X(B1F3H12O6)] 0 -0.2990998643 0.8640560838 0.1599801311 0 -1.4192668784 0.6874342723 0.9681424065 0 -0.1529544467 2.186090521 -0.271201854 0 0.8600803331 0.4348380098 0.8207584408 0 -0.5056983275 0.0199834724 -1.0886430545 0 -0.545935595 -0.9879446523 -0.9354412079 0 0.1376302277 0.2304551297 -1.8380793451 0 1.5478287385 2.6662373545 -0.8660221236 0 -1.8027124367 -3.7059662141 2.0948497593 0 -1.0288976125 -0.3021869504 2.5424393062 0 1.2491255284 0.5934083911 -2.903384575 0 1.7832296276 1.3111446922 -2.4847792453 0 -0.6003658732 -2.5132902551 -0.7512311039 0 -0.8171827656 -2.8274092597 0.1657971527 0 0.9717264233 0.9192341008 -3.7651829143 0 0.1824027017 -3.0021477826 -1.0234308837 0 -1.0163823835 -3.2643467866 1.7623520493 0 -0.8596754017 -2.4780344253 2.3388783087 0 2.3339998286 2.5655298669 -1.4293143482 0 3.0653056487 2.3909886494 -0.8285743782 0 -0.5228011983 -0.9468588909 3.062609089 0 0.390897246 -0.6953518229 2.8807202706