Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization 5H2O-BF3/ CONF33 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7615,-.2247,.585;-.4203,1.7043,1.4623;-1.2533,1.3192,1.8147;-2.7024,.2897,1.934;-3.4313,.6703,1.4392;-.6898,2.1644,.6372;-2.4024,-.4559,1.4017;.7763,-.2884,.6775;.3183,.6035,1.0498;-1.1866,2.4938,-1.027;-.8818,1.6799,-1.4494;-.7267,3.2058,-1.4749;3.3362,-.4762,.0213;3.2958,-1.4272,-.1237;3.3653,-.0979,-.8621;.1394,-.8981,-.5657;-1.184,-1.1568,-.2566;.2193,.0433,-1.6066;.8532,-2.0276,-.883; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070923/Gau-25995.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070923/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF33/o #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 5H2O-BF3/ CONF33 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9915 1.6914 0.9831 0.9824 1.3883 1.7815 0.9597 0.964 1.7677 1.0695 1.5241 0.9664 0.9587 0.9628 0.9615 1.3834 1.4058 1.3732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 161.1905 104.5949 104.2854 105.5304 159.9851 110.7351 99.0236 104.9753 162.7589 113.8582 111.3936 116.0139 99.5505 116.3233 105.662 99.0923 106.0187 104.5639 106.9967 108.1949 107.4743 110.1862 113.2686 110.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 9 8 8 7 7 -1 -2 173.893 estimate D2E/DX2|estimate D2E/DX2 176.4536 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 14 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 15 -150.2026 -16.7051 -40.9086 67.2044 66.3222 -44.2756 -76.209 33.4854 -157.946 70.7001 93.3769 -37.977 -84.7723 25.0974 105.9538 -21.2951 -134.1666 169.9192 -71.3764 47.9612 -57.6598 61.0446 -179.6177 -120.9426 109.2882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 562.5771651373 19 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= 258 RedAO= T EigKep= 2.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 31 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00110 0.00293 0.00394 0.00505 0.00662 0.01228 0.01650 0.01890 0.02347 0.03180 0.03873 0.04572 0.05037 0.05171 0.06480 0.06817 0.07311 0.08061 0.08812 0.11388 0.11759 0.11916 0.12608 0.12896 0.13852 0.14566 0.15507 0.16154 0.17917 0.20769 0.24327 0.25025 0.25835 0.27727 0.34429 0.36984 0.41044 0.44368 0.49382 0.50368 0.50886 0.52081 0.54426 0.54930 0.55276 0.55526 0.55900 0.59107 0.69565 1.82628 -7.64198279e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.86711 3.25451 1.85582 1.85337 2.68814 3.40025 1.81674 1.83518 3.38353 2.00252 2.88003 1.83676 1.81598 1.83096 1.81819 2.63396 2.66684 2.62338 2.70164 1.84425 1.80540 1.86528 2.71827 2.22264 1.78924 1.85855 2.75297 2.01471 1.96173 2.03188 1.77878 2.31066 1.86818 1.66357 2.19867 1.86080 1.86672 1.89528 1.86406 1.92380 1.97848 1.93169 3.01296 3.09786 -2.87511 -0.48763 0.09292 2.09982 1.60808 -0.34924 -1.41986 0.49506 -2.76586 1.14895 1.59895 -0.76942 -2.27802 -0.14262 2.10615 -0.24774 -2.45969 2.77425 -1.43306 0.65068 -1.12936 0.94652 3.03025 -2.47405 2.26978 0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00010 -0.00002 0.00000 0.00007 0.00020 -0.00000 0.00002 -0.00014 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00012 -0.00005 -0.00011 0.00006 0.00006 -0.00005 -0.00036 0.00080 0.00018 0.00005 0.00003 -0.00011 0.00002 -0.00003 -0.00003 -0.00013 -0.00001 0.00006 -0.00045 -0.00012 0.00002 -0.00006 0.00003 -0.00001 0.00001 0.00001 0.00016 0.00005 -0.00016 -0.00031 0.00016 -0.00014 -0.00009 -0.00009 -0.00016 -0.00009 0.00003 0.00017 -0.00008 0.00006 -0.00074 0.00012 0.00096 0.00019 0.00036 0.00020 0.00017 0.00017 0.00002 -0.00002 -0.00002 0.00019 -0.00052 0.00003 -0.00045 -0.00004 0.00001 0.00006 0.00036 0.00000 0.00000 -0.00013 -0.00002 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00003 0.00005 -0.00004 0.00002 0.00013 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00004 0.00010 -0.00004 -0.00003 -0.00002 0.00010 0.00003 0.00031 0.00023 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00009 0.00001 -0.00038 -0.00037 0.00061 0.00100 0.00015 0.00009 -0.00019 -0.00004 -0.00013 -0.00016 -0.00019 -0.00022 -0.00002 -0.00003 -0.00001 0.00039 0.00028 -0.00016 -0.00014 -0.00011 -0.00009 -0.00007 -0.00003 -0.00013 0.00040 0.00006 -0.00055 -0.00006 0.00001 0.00013 0.00056 -0.00000 0.00002 -0.00026 -0.00005 -0.00010 0.00002 0.00001 0.00001 0.00003 0.00009 0.00009 -0.00000 -0.00015 0.00008 0.00020 -0.00005 -0.00035 0.00078 0.00019 0.00005 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00003 0.00002 0.00037 -0.00023 -0.00011 0.00002 -0.00004 0.00001 -0.00000 -0.00003 0.00004 0.00007 0.00006 -0.00055 -0.00068 0.00078 0.00085 0.00005 0.00001 -0.00036 -0.00012 -0.00010 0.00001 -0.00027 -0.00015 -0.00077 0.00008 0.00096 0.00058 0.00064 0.00004 0.00003 0.00006 -0.00007 -0.00008 -0.00005 0.00006 -0.00012 1.86717 3.25396 1.85576 1.85338 2.68828 3.40080 1.81674 1.83520 3.38327 2.00247 2.87993 1.83678 1.81599 1.83098 1.81822 2.63405 2.66693 2.62338 2.70149 1.84433 1.80560 1.86523 2.71792 2.22342 1.78943 1.85860 2.75296 2.01469 1.96172 2.03182 1.77873 2.31064 1.86820 1.66394 2.19844 1.86070 1.86675 1.89524 1.86407 1.92380 1.97844 1.93173 3.01303 3.09792 -2.87566 -0.48831 0.09370 2.10067 1.60814 -0.34924 -1.42022 0.49493 -2.76597 1.14896 1.59868 -0.76958 -2.27879 -0.14254 2.10711 -0.24716 -2.45906 2.77429 -1.43303 0.65074 -1.12944 0.94643 3.03020 -2.47400 2.26966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.001426 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.821265e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.988 1.7222 0.9821 0.9808 1.4225 1.7993 0.9614 0.9711 1.7905 1.0597 1.524 0.972 0.961 0.9689 0.9621 1.3938 1.4112 1.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 154.7924 105.6679 103.4421 106.8729 155.7456 127.3476 102.5156 106.4871 157.7337 115.4342 112.3991 116.4181 101.9165 132.3912 107.0387 95.3156 125.9746 106.616 106.9554 108.5913 106.8027 110.2257 113.3584 110.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 9 8 7 -1 172.6299 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 -164.7318 -27.9394 5.3241 120.311 92.1365 -20.0102 -81.3519 28.3646 -158.4722 65.83 91.613 -44.0847 -130.521 -8.1716 120.6733 -14.1945 -140.9301 158.9526 -82.1082 37.281 -64.7078 54.2314 173.6206 -141.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0182224493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7615,-.2247,.585;-.4203,1.7043,1.4623;-1.2534,1.3192,1.8147;-2.7024,.2897,1.934;-3.4313,.6703,1.4392;-.6898,2.1644,.6372;-2.4024,-.4559,1.4017;.7763,-.2884,.6775;.3183,.6034,1.0498;-1.1866,2.4938,-1.027;-.8818,1.6799,-1.4495;-.7267,3.2058,-1.4749;3.3362,-.4762,.0213;3.2958,-1.4272,-.1237;3.3654,-.0979,-.8621;.1394,-.8981,-.5657;-1.184,-1.1568,-.2566;.2193,.0433,-1.6066;.8532,-2.0276,-.883; 0.000000 3.041511 0.000000 3.603493 0.983074 0.000000 4.691536 2.726086 1.781542 0.000000 5.338171 3.183721 2.303416 0.959745 0.000000 3.423365 0.982445 1.555111 3.040832 3.223564 0.000000 4.249475 2.932343 2.154497 0.963980 1.525943 3.222278 0.000000 0.991526 2.453260 2.827938 3.743583 4.382208 2.857851 3.264449 0.000000 1.727621 1.388345 1.888781 3.163029 3.770389 1.903446 2.940746 1.069460 0.000000 4.322065 2.721655 3.075611 3.990414 3.800799 1.767733 4.009653 3.807780 3.186130 0.000000 3.840966 2.948230 3.304977 4.085969 3.982944 2.150758 3.873319 3.338736 2.974068 0.966427 0.000000 4.711990 3.312988 3.828588 4.901826 4.715483 2.355191 4.948803 4.370523 3.773405 0.958681 1.534043 0.000000 1.691369 4.576262 5.244409 6.380398 7.008887 4.853965 5.902289 2.649302 3.366184 5.511449 4.960144 5.683610 0.000000 2.074228 5.111850 5.656438 6.569658 7.217822 5.418838 5.978271 2.878663 3.790289 6.023503 5.372473 6.282620 0.962815 0.000000 2.163938 4.793962 5.523245 6.692247 7.216748 4.879611 6.206425 3.018246 3.664968 5.240709 4.641508 5.294854 0.961459 1.522160 0.000000 2.099671 3.346439 3.538753 3.966767 4.385189 3.393179 3.244501 1.524136 2.212812 3.671056 2.910307 4.291783 3.277509 3.230814 3.336916 0.000000 3.201972 3.424008 3.228927 3.032620 3.356325 3.474710 2.173871 2.338685 2.657436 3.731084 3.092106 4.552612 4.579551 4.489893 4.710022 1.383391 0.000000 2.693115 3.547655 3.937219 4.597037 4.795530 3.218677 4.021444 2.374276 2.716564 2.884015 1.978706 3.303591 3.554544 3.718334 3.236001 1.405759 2.287370 0.000000 2.496016 4.587894 4.787063 5.093830 5.570297 4.718513 4.276500 2.337889 3.308155 4.962335 4.132318 5.498644 3.064273 2.627421 3.167811 1.373234 2.302278 2.283433 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4616,.3394,1.175;-1.5144,.9415,1.3534;-2.1345,.1788,1.3412;-2.9036,-1.3453,.8317;-3.5481,-1.1857,.1387;-1.716,1.4377,.5298;-2.1524,-1.7516,.3845;.6397,-.1388,.8939;-.2655,.371,1.1475;-1.8051,1.9299,-1.1657;-1.0498,1.4387,-1.5152;-1.6218,2.8525,-1.3507;3.0593,.8932,1.2088;3.5093,.0739,.9778;3.1627,1.4526,.4337;.7483,-.6332,-.5437;-.3285,-1.473,-.765;.6778,.4812,-1.3976;1.9623,-1.2621,-.6729; 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0.000000 3.089101 0.000000 3.622797 0.982058 0.000000 4.495829 2.724735 1.799332 0.000000 5.391794 3.448520 2.502132 0.961380 0.000000 3.488471 0.980761 1.564148 3.134864 3.684254 0.000000 4.069031 2.957081 2.222171 0.971136 1.548317 3.294989 0.000000 0.988033 2.476597 2.828044 3.541464 4.421691 2.906358 3.087361 0.000000 1.731609 1.422504 1.907209 3.043081 3.913992 1.948149 2.851435 1.059688 0.000000 4.293233 2.723588 3.096545 4.148969 4.452037 1.790488 4.063938 3.776313 3.161373 0.000000 3.802076 2.959799 3.319041 4.167048 4.540258 2.206641 3.857471 3.301732 2.945123 0.971970 0.000000 4.902618 3.499581 3.969639 5.093615 5.358966 2.539560 5.022033 4.521629 3.942825 0.960976 1.554214 0.000000 1.722213 4.738250 5.336759 6.171576 7.060780 5.049833 5.665142 2.649782 3.437475 5.599787 5.007888 6.033922 0.000000 2.052795 5.087235 5.576022 6.175908 7.017342 5.344552 5.540627 2.760680 3.707825 5.710283 4.991732 6.175891 0.968903 0.000000 2.416299 5.201353 5.905139 6.888580 7.758604 5.388033 6.403791 3.351874 4.012095 5.762953 5.189705 6.051629 0.962147 1.548436 0.000000 2.108676 3.371825 3.512264 3.718675 4.409620 3.478604 2.957338 1.524044 2.209694 3.693346 2.932520 4.429356 3.236567 2.883990 3.856911 0.000000 3.194939 3.531014 3.274406 2.807282 3.355227 3.698490 1.884590 2.346159 2.714156 3.990459 3.361244 4.854258 4.483603 4.113786 5.190108 1.393831 0.000000 2.795130 3.501058 3.803433 4.290727 4.838645 3.209986 3.637368 2.384469 2.680674 2.764764 1.843800 3.326457 3.758670 3.473565 4.075112 1.411233 2.300959 0.000000 2.442790 4.620276 4.803796 4.900919 5.596254 4.786491 4.073930 2.339471 3.304299 4.932955 4.091811 5.564739 2.805271 2.095141 3.444219 1.388234 2.324718 2.302682 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4195,.2918,1.2045;-1.6215,.7665,1.4681;-2.188,-.0214,1.3173;-2.6018,-1.6414,.6525;-3.4035,-1.8926,.1851;-1.8575,1.402,.7593;-1.8634,-1.8149,.0461;.6008,-.1447,.8646;-.312,.2926,1.1784;-1.851,2.1444,-.87;-1.0782,1.7212,-1.2803;-1.8613,3.0588,-1.1654;3.109,.624,1.2381;3.3181,.1062,.4464;3.5178,1.4867,1.1185;.7064,-.5077,-.6119;-.2368,-1.5049,-.8538;.4115,.6393,-1.3794;2.0134,-.9214,-.8309; 1.2894830 0.7518199 0.6903963 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 5.41197029e-02 1.26895309e+00 -2.33972813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001891701 -0.000038847 0.000226617 -0.000250485 0.001655901 0.001374161 -0.000539455 0.000693212 0.000872576 0.002050414 0.001765912 0.002862143 -0.003525116 0.000838216 -0.001226866 -0.000711181 0.000957278 0.000024978 0.001588884 -0.004379217 -0.003808399 0.001922769 0.000880670 0.002646887 0.001138002 -0.002657697 -0.001547174 -0.001308727 0.000533919 0.003995300 0.002284143 -0.005073111 -0.002964148 0.000754014 0.003113876 -0.002621834 -0.000397309 0.001300323 0.002306242 0.000334495 -0.003617188 -0.000694436 0.001238291 0.001463051 -0.002991580 0.000520822 -0.000953072 0.001595102 -0.008381861 0.000923148 0.004705795 -0.000685808 0.007895458 -0.004230336 0.005859808 -0.005301834 -0.000525029 0.008381861 0.002805311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067608628670 -707.067609742491 -0.000001113821 -707.067609749787 -0.000000007296 -707.067609753094 -0.000000003306 -707.067609753823 -0.000000000729 -707.067609753825 -0.000000000002 -707.067609754 6 7.049443629993e+02 -2.806084271204e+03 8.303162728428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT8413.200S Fri Apr 21 22:32:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.487350 -0.716201 0.392742 -0.543204 0.262610 0.378546 0.297268 -0.921262 0.577281 -0.585651 0.303565 0.277096 -0.539291 0.287724 0.274515 0.873933 -0.361236 -0.397497 -0.348289 0.00000 -24.65494 -24.65474 -24.65232 -19.17860 -19.16767 -19.14868 -19.14458 -19.14327 -6.87714 -1.21279 -1.17089 -1.16787 -1.07915 -1.05554 -1.04278 -1.03558 -1.02443 -0.61201 -0.59980 -0.57601 -0.57096 -0.56441 -0.55076 -0.53335 -0.51462 -0.50650 -0.45409 -0.43878 -0.43086 -0.42517 -0.41954 -0.41396 -0.40759 -0.39947 -0.38865 -0.37994 -0.37471 -0.35844 -0.34859 -0.34225 -0.33452 -0.01900 0.00065 0.01903 0.04157 0.05625 0.07170 0.07984 0.09337 0.11489 0.11879 0.12452 0.13436 0.14424 0.15169 0.15240 0.15839 0.16326 0.16971 0.17673 0.18565 0.19838 0.20138 0.20644 0.22226 0.22652 0.23300 0.24767 0.25353 0.26565 0.26868 0.27502 0.28183 0.29056 0.29446 0.30996 0.31397 0.32599 0.33045 0.34015 0.35171 0.36695 0.37463 0.38203 0.38844 0.41397 0.42012 0.44871 0.45221 0.48240 0.48647 0.49028 0.50388 0.50739 0.51810 0.53347 0.55250 0.56367 0.57132 0.60475 0.62544 0.62828 0.64960 0.67623 0.75204 0.88394 0.92633 0.93512 0.94341 0.97304 0.97647 0.98456 0.99348 1.00605 1.01490 1.02349 1.02923 1.06248 1.07218 1.08372 1.08872 1.17229 1.21064 1.21763 1.24432 1.25472 1.27322 1.27594 1.30600 1.32476 1.32666 1.33399 1.34454 1.36322 1.37364 1.38028 1.39300 1.40287 1.41531 1.42226 1.44080 1.45238 1.46134 1.46984 1.48754 1.52013 1.54372 1.57157 1.58537 1.59498 1.60974 1.67005 1.70308 1.71949 1.74256 1.75386 1.79499 1.91398 1.93974 1.96190 1.96706 1.99449 2.03193 2.05181 2.06538 2.09037 2.19234 2.20425 2.22290 2.25526 2.25756 2.27980 2.33600 2.39154 2.42056 2.44972 2.45834 2.46171 2.60026 2.65178 2.65761 2.71240 2.74466 2.77313 2.87136 3.06805 3.07325 3.09632 3.10210 3.13704 3.14729 3.18594 3.20370 3.20867 3.25987 3.28630 3.29464 3.30080 3.32594 3.43202 3.59591 3.66035 3.69280 3.69834 3.76999 3.78017 3.79359 3.80360 3.81477 3.83189 3.83853 3.85350 3.86682 3.87839 3.88363 3.90007 3.91827 3.96100 3.97731 4.07588 4.24169 4.25826 4.37060 4.63660 4.65860 4.94213 4.95332 4.96418 4.99344 5.05293 5.31658 5.34793 5.35932 5.37573 5.45320 5.59158 5.61205 5.63521 5.64544 5.78267 6.29807 6.32182 6.35527 6.37773 6.43307 6.44023 6.45068 6.63928 6.65196 14.53279 49.83554 49.85433 49.87022 49.89784 49.94638 66.82247 66.83333 66.83660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491490 -0.702822 0.382418 -0.589460 0.279702 0.380576 0.297101 -0.904977 0.589930 -0.608677 0.298006 0.291778 -0.565239 0.289297 0.280529 0.946915 -0.388368 -0.392317 -0.375882 -0.00000 -2.62819564e-02 1.36852887e+00 -1.49441162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0668 3.4785 -0.3798 3.4998 -41.4497 -46.0426 -61.4624 8.2609 5.4012 -1.2730 8.2018 3.6090 -11.8108 8.2609 5.4012 -1.2730 10.1109 35.5432 -15.7033 -8.1681 7.1889 -8.6269 -0.1834 5.6666 -14.0824 3.9451 -878.4174 -402.5345 -409.4754 150.3233 3.1769 -18.4405 -29.3383 4.4697 -8.5631 -192.6973 -297.7289 -143.0442 25.1789 49.4295 -1.1900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0676098 4.853E-9 1.815E-5 9.4813527,-3.3875175,-6.0938352,0.018443,-5.0940292,-4.5039268 C01 [X(B1F3H10O5)] 0.45995 1.122471 -0.6514594 0.000043275 -0.000005246 -0.000009031 -0.000016053 -0.000024916 0.000015421 0.000031307 0.000036223 -0.000004508 -0.000012811 -0.000009249 -0.000007315 -0.000000105 -0.000008645 0.000000380 -0.000014609 0.000000728 -0.000013863 -0.000006426 -0.000001418 0.000001742 -0.000023564 -0.000002736 -0.000005793 0.000010821 -0.000004020 -0.000007193 0.000005043 -0.000003888 0.000004618 -0.000000115 -0.000007484 0.000003100 0.000003059 0.000006806 0.000001980 -0.000046257 0.000001000 0.000008363 0.000013579 -0.000007335 -0.000005129 0.000002723 0.000005521 0.000000746 0.000028685 0.000068759 -0.000018438 -0.000036979 -0.000013765 0.000016877 -0.000000469 -0.000007367 0.000019379 0.000018896 -0.000022968 -0.000001337 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7351,-.1644,.6102;-.4708,1.834,1.4366;-1.3106,1.4325,1.7497;-2.5642,.1491,1.8873;-3.5137,.2467,1.7731;-.702,2.3316,.6237;-2.2727,-.5013,1.2276;.7501,-.1853,.6848;.3005,.7108,1.028;-1.0666,2.5972,-1.109;-.7658,1.7633,-1.5076;-.8329,3.3015,-1.7197;3.2703,-.739,.0821;2.9143,-1.4473,-.475;3.8998,-.2531,-.4595;.0912,-.8589,-.5131;-1.1787,-1.2631,-.1045;-.0096,.0825,-1.5595;.913,-1.9154,-.8816; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization 5H2O-BF3/ CONF33 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7351,-.1644,.6102;-.4708,1.834,1.4366;-1.3106,1.4325,1.7497;-2.5642,.1491,1.8873;-3.5137,.2467,1.7731;-.702,2.3316,.6237;-2.2727,-.5013,1.2276;.7501,-.1853,.6848;.3005,.7108,1.028;-1.0666,2.5972,-1.109;-.7659,1.7633,-1.5076;-.8329,3.3015,-1.7197;3.2703,-.739,.0821;2.9143,-1.4473,-.475;3.8998,-.2531,-.4595;.0912,-.8589,-.5131;-1.1787,-1.2631,-.1045;-.0096,.0825,-1.5595;.913,-1.9154,-.8816; Optimization 5H2O-BF3/ CONF33 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF33/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.988 1.7222 0.9821 0.9808 1.4225 1.7993 0.9614 0.9711 1.7905 1.0597 1.524 0.972 0.961 0.9689 0.9621 1.3938 1.4112 1.3882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 154.7924 105.6679 103.4421 106.8729 155.7456 127.3476 102.5156 106.4871 157.7337 115.4342 112.3991 116.4181 101.9165 132.3912 107.0387 95.3156 125.9746 106.616 106.9554 108.5913 106.8027 110.2257 113.3584 110.6777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 9 8 8 7 7 -1 -2 172.6299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4943 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 14 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 15 -164.7318 -27.9394 5.3241 120.311 92.1365 -20.0102 -81.3519 28.3646 -158.4722 65.83 91.613 -44.0847 -130.521 -8.1716 120.6733 -14.1945 -140.9301 158.9526 -82.1082 37.281 -64.7078 54.2314 173.6206 -141.7527 130.0487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00060 0.00097 0.00164 0.00202 0.00254 0.00304 0.00402 0.00528 0.01126 0.01187 0.01378 0.01551 0.01791 0.01867 0.02226 0.02863 0.03147 0.03480 0.03628 0.04481 0.05032 0.05680 0.06237 0.07202 0.08453 0.09536 0.10234 0.10527 0.10627 0.11966 0.13797 0.15563 0.19044 0.22237 0.28229 0.28930 0.31852 0.38354 0.40191 0.46043 0.47106 0.47593 0.49338 0.49857 0.51175 0.54107 0.54303 0.54440 0.64808 1.12025 Angle between quadratic step and forces= 76.60 degrees. 1 2 3 0.00159441 0.00000327 0.00000000 0.00000235 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.86711 3.25451 1.85582 1.85337 2.68814 3.40025 1.81674 1.83518 3.38353 2.00252 2.88003 1.83676 1.81598 1.83096 1.81819 2.63396 2.66684 2.62338 2.70164 1.84425 1.80540 1.86528 2.71827 2.22264 1.78924 1.85855 2.75297 2.01471 1.96173 2.03188 1.77878 2.31066 1.86818 1.66357 2.19867 1.86080 1.86672 1.89528 1.86406 1.92380 1.97848 1.93169 3.01296 3.09786 -2.87511 -0.48763 0.09292 2.09982 1.60808 -0.34924 -1.41986 0.49506 -2.76586 1.14895 1.59895 -0.76942 -2.27802 -0.14262 2.10615 -0.24774 -2.45969 2.77425 -1.43306 0.65068 -1.12936 0.94652 3.03025 -2.47405 2.26978 0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00210 -0.00022 0.00008 0.00065 0.00216 -0.00002 -0.00002 -0.00087 -0.00029 -0.00016 0.00001 0.00001 -0.00001 0.00001 0.00015 -0.00012 0.00013 0.00045 0.00006 0.00050 -0.00010 -0.00134 0.00245 0.00023 0.00008 0.00075 0.00031 -0.00002 0.00000 -0.00015 -0.00117 0.00000 0.00111 0.00013 0.00012 0.00003 0.00008 -0.00006 0.00001 -0.00008 0.00004 -0.00011 -0.00018 -0.00068 -0.00037 0.00091 0.00207 -0.00002 -0.00014 -0.00382 -0.00327 0.00129 0.00098 0.00109 0.00078 -0.00293 -0.00075 0.00238 0.00366 0.00495 -0.00066 -0.00059 -0.00054 -0.00020 -0.00013 -0.00008 0.00160 0.00071 0.00019 -0.00210 -0.00022 0.00008 0.00065 0.00216 -0.00002 -0.00002 -0.00087 -0.00029 -0.00016 0.00001 0.00001 -0.00001 0.00001 0.00015 -0.00012 0.00013 0.00045 0.00006 0.00050 -0.00010 -0.00134 0.00245 0.00023 0.00007 0.00075 0.00031 -0.00002 0.00000 -0.00015 -0.00117 0.00000 0.00111 0.00013 0.00012 0.00003 0.00008 -0.00006 0.00001 -0.00008 0.00004 -0.00011 -0.00018 -0.00068 -0.00037 0.00091 0.00207 -0.00002 -0.00014 -0.00382 -0.00327 0.00129 0.00098 0.00109 0.00078 -0.00293 -0.00075 0.00238 0.00366 0.00495 -0.00066 -0.00059 -0.00054 -0.00020 -0.00013 -0.00008 0.00160 0.00071 1.86730 3.25241 1.85561 1.85345 2.68880 3.40241 1.81672 1.83516 3.38266 2.00223 2.87987 1.83677 1.81599 1.83095 1.81820 2.63411 2.66673 2.62351 2.70209 1.84432 1.80590 1.86519 2.71693 2.22509 1.78946 1.85862 2.75372 2.01501 1.96171 2.03188 1.77863 2.30950 1.86818 1.66468 2.19880 1.86092 1.86675 1.89535 1.86400 1.92381 1.97839 1.93173 3.01285 3.09768 -2.87580 -0.48800 0.09384 2.10190 1.60806 -0.34938 -1.42368 0.49178 -2.76457 1.14993 1.60004 -0.76864 -2.28096 -0.14338 2.10852 -0.24408 -2.45474 2.77358 -1.43365 0.65013 -1.12956 0.94638 3.03017 -2.47245 2.27049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.006997 0.001595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375761e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.7741036818 19 19 19 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) -0.0180780737 0.000000 3.089101 0.000000 3.622797 0.982058 0.000000 4.495829 2.724735 1.799332 0.000000 5.391794 3.448520 2.502132 0.961380 0.000000 3.488471 0.980761 1.564148 3.134864 3.684254 0.000000 4.069031 2.957081 2.222171 0.971136 1.548317 3.294989 0.000000 0.988033 2.476597 2.828044 3.541464 4.421691 2.906358 3.087361 0.000000 1.731609 1.422504 1.907209 3.043081 3.913992 1.948149 2.851435 1.059688 0.000000 4.293233 2.723588 3.096545 4.148969 4.452037 1.790488 4.063938 3.776313 3.161373 0.000000 3.802076 2.959799 3.319041 4.167048 4.540258 2.206641 3.857471 3.301732 2.945123 0.971970 0.000000 4.902618 3.499581 3.969639 5.093615 5.358966 2.539560 5.022033 4.521629 3.942825 0.960976 1.554214 0.000000 1.722213 4.738250 5.336759 6.171576 7.060780 5.049833 5.665142 2.649782 3.437475 5.599787 5.007888 6.033922 0.000000 2.052795 5.087235 5.576022 6.175908 7.017342 5.344552 5.540627 2.760680 3.707825 5.710283 4.991732 6.175891 0.968903 0.000000 2.416299 5.201353 5.905139 6.888580 7.758604 5.388033 6.403791 3.351874 4.012095 5.762953 5.189705 6.051629 0.962147 1.548436 0.000000 2.108676 3.371825 3.512264 3.718675 4.409620 3.478604 2.957338 1.524044 2.209694 3.693346 2.932520 4.429356 3.236567 2.883990 3.856911 0.000000 3.194939 3.531014 3.274406 2.807282 3.355227 3.698490 1.884590 2.346159 2.714156 3.990459 3.361244 4.854258 4.483603 4.113786 5.190108 1.393831 0.000000 2.795130 3.501058 3.803433 4.290727 4.838645 3.209986 3.637368 2.384469 2.680674 2.764764 1.843800 3.326457 3.758670 3.473565 4.075112 1.411233 2.300959 0.000000 2.442790 4.620276 4.803796 4.900919 5.596254 4.786491 4.073930 2.339471 3.304299 4.932955 4.091811 5.564739 2.805271 2.095141 3.444219 1.388234 2.324718 2.302682 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4195,.2918,1.2045;-1.6215,.7665,1.4681;-2.188,-.0214,1.3173;-2.6018,-1.6414,.6525;-3.4035,-1.8926,.1851;-1.8575,1.402,.7593;-1.8634,-1.8149,.0461;.6008,-.1447,.8646;-.312,.2926,1.1784;-1.851,2.1444,-.87;-1.0782,1.7212,-1.2803;-1.8613,3.0588,-1.1654;3.109,.624,1.2381;3.3181,.1062,.4464;3.5178,1.4867,1.1185;.7064,-.5077,-.6119;-.2368,-1.5049,-.8538;.4115,.6393,-1.3794;2.0134,-.9214,-.8309; 1.2894830 0.7518199 0.6903963 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067609753818 -707.067609754 1 7.049443615592e+02 -2.806084262616e+03 8.303162656946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 9.51D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.90D+00 1.82D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D-02 1.71D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.60D-05 1.10D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.52D-07 3.39D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.31D-10 9.22D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 9.99D-14 3.53D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.03D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.109 1.019 56.170 0.352 0.147 50.960 71.299 0.856 67.106 -0.383 0.684 61.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2184.400S Fri Apr 21 22:36:45 2023 -24.65494 -24.65474 -24.65232 -19.17860 -19.16767 -19.14868 -19.14458 -19.14327 -6.87714 -1.21279 -1.17089 -1.16787 -1.07915 -1.05554 -1.04278 -1.03558 -1.02443 -0.61201 -0.59980 -0.57601 -0.57096 -0.56441 -0.55076 -0.53335 -0.51462 -0.50650 -0.45409 -0.43878 -0.43086 -0.42517 -0.41954 -0.41396 -0.40759 -0.39947 -0.38865 -0.37994 -0.37471 -0.35844 -0.34859 -0.34225 -0.33452 -0.01900 0.00065 0.01903 0.04157 0.05625 0.07170 0.07984 0.09337 0.11489 0.11879 0.12452 0.13436 0.14424 0.15169 0.15240 0.15839 0.16326 0.16971 0.17673 0.18565 0.19838 0.20138 0.20644 0.22226 0.22652 0.23300 0.24767 0.25353 0.26565 0.26868 0.27502 0.28183 0.29056 0.29446 0.30996 0.31397 0.32599 0.33045 0.34015 0.35171 0.36695 0.37463 0.38203 0.38844 0.41397 0.42012 0.44871 0.45221 0.48240 0.48647 0.49028 0.50388 0.50739 0.51810 0.53347 0.55250 0.56367 0.57132 0.60475 0.62544 0.62828 0.64960 0.67623 0.75204 0.88394 0.92633 0.93512 0.94341 0.97304 0.97647 0.98456 0.99348 1.00605 1.01490 1.02349 1.02923 1.06248 1.07218 1.08372 1.08872 1.17229 1.21064 1.21763 1.24432 1.25472 1.27322 1.27594 1.30600 1.32476 1.32666 1.33399 1.34454 1.36322 1.37364 1.38028 1.39300 1.40287 1.41531 1.42226 1.44080 1.45238 1.46134 1.46984 1.48754 1.52013 1.54372 1.57157 1.58537 1.59498 1.60974 1.67005 1.70308 1.71949 1.74256 1.75386 1.79499 1.91398 1.93974 1.96190 1.96706 1.99449 2.03193 2.05181 2.06538 2.09037 2.19234 2.20425 2.22290 2.25526 2.25756 2.27980 2.33600 2.39154 2.42056 2.44972 2.45834 2.46171 2.60026 2.65178 2.65761 2.71240 2.74466 2.77313 2.87136 3.06805 3.07325 3.09632 3.10210 3.13704 3.14729 3.18594 3.20370 3.20867 3.25987 3.28630 3.29464 3.30080 3.32594 3.43202 3.59591 3.66035 3.69280 3.69834 3.76999 3.78017 3.79359 3.80360 3.81477 3.83189 3.83853 3.85350 3.86682 3.87839 3.88363 3.90007 3.91827 3.96100 3.97731 4.07588 4.24169 4.25826 4.37060 4.63660 4.65860 4.94213 4.95333 4.96418 4.99344 5.05293 5.31658 5.34793 5.35932 5.37573 5.45320 5.59158 5.61205 5.63521 5.64544 5.78267 6.29807 6.32182 6.35527 6.37773 6.43307 6.44023 6.45068 6.63928 6.65196 14.53279 49.83554 49.85433 49.87022 49.89784 49.94638 66.82247 66.83333 66.83660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491490 -0.702821 0.382418 -0.589460 0.279702 0.380576 0.297101 -0.904977 0.589930 -0.608677 0.298006 0.291778 -0.565239 0.289297 0.280529 0.946915 -0.388368 -0.392317 -0.375882 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.060172 -0.012657 0.176442 -0.018893 0.004587 0.946915 -0.388368 -0.392317 -0.375882 -0.00000 -2.62819165e-02 1.36852894e+00 -1.49441280e-01 6.41093172e+01 1.01887520e+00 5.61699863e+01 3.51843908e-01 1.46637715e-01 5.09601458e+01 -1.0123 -0.0009 -0.0004 0.0012 2.3678 5.0698 27.7985 39.0318 46.9910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7918 39.0315 46.9889 79.2851 88.6581 126.2274 156.4707 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7351,-.1644,.6102;-.4708,1.834,1.4366;-1.3106,1.4325,1.7497;-2.5642,.1491,1.8873;-3.5137,.2467,1.7731;-.702,2.3316,.6237;-2.2727,-.5013,1.2276;.7501,-.1853,.6848;.3005,.7108,1.028;-1.0666,2.5972,-1.109;-.7658,1.7633,-1.5076;-.8329,3.3015,-1.7197;3.2703,-.739,.0821;2.9143,-1.4473,-.475;3.8998,-.2531,-.4595;.0912,-.8589,-.5131;-1.1787,-1.2631,-.1045;-.0096,.0825,-1.5595;.913,-1.9154,-.8816; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7351,-.1644,.6102;-.4708,1.834,1.4366;-1.3106,1.4325,1.7497;-2.5642,.1491,1.8873;-3.5137,.2467,1.7731;-.702,2.3316,.6237;-2.2727,-.5013,1.2276;.7501,-.1853,.6848;.3005,.7108,1.028;-1.0666,2.5972,-1.109;-.7659,1.7633,-1.5076;-.8329,3.3015,-1.7197;3.2703,-.739,.0821;2.9143,-1.4473,-.475;3.8998,-.2531,-.4595;.0912,-.8589,-.5131;-1.1787,-1.2631,-.1045;-.0096,.0825,-1.5595;.913,-1.9154,-.8816; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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 5H2O-BF3/ CONF33 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.7741036818 19 19 19 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) -0.0180780737 0.000000 3.089101 0.000000 3.622797 0.982058 0.000000 4.495829 2.724735 1.799332 0.000000 5.391794 3.448520 2.502132 0.961380 0.000000 3.488471 0.980761 1.564148 3.134864 3.684254 0.000000 4.069031 2.957081 2.222171 0.971136 1.548317 3.294989 0.000000 0.988033 2.476597 2.828044 3.541464 4.421691 2.906358 3.087361 0.000000 1.731609 1.422504 1.907209 3.043081 3.913992 1.948149 2.851435 1.059688 0.000000 4.293233 2.723588 3.096545 4.148969 4.452037 1.790488 4.063938 3.776313 3.161373 0.000000 3.802076 2.959799 3.319041 4.167048 4.540258 2.206641 3.857471 3.301732 2.945123 0.971970 0.000000 4.902618 3.499581 3.969639 5.093615 5.358966 2.539560 5.022033 4.521629 3.942825 0.960976 1.554214 0.000000 1.722213 4.738250 5.336759 6.171576 7.060780 5.049833 5.665142 2.649782 3.437475 5.599787 5.007888 6.033922 0.000000 2.052795 5.087235 5.576022 6.175908 7.017342 5.344552 5.540627 2.760680 3.707825 5.710283 4.991732 6.175891 0.968903 0.000000 2.416299 5.201353 5.905139 6.888580 7.758604 5.388033 6.403791 3.351874 4.012095 5.762953 5.189705 6.051629 0.962147 1.548436 0.000000 2.108676 3.371825 3.512264 3.718675 4.409620 3.478604 2.957338 1.524044 2.209694 3.693346 2.932520 4.429356 3.236567 2.883990 3.856911 0.000000 3.194939 3.531014 3.274406 2.807282 3.355227 3.698490 1.884590 2.346159 2.714156 3.990459 3.361244 4.854258 4.483603 4.113786 5.190108 1.393831 0.000000 2.795130 3.501058 3.803433 4.290727 4.838645 3.209986 3.637368 2.384469 2.680674 2.764764 1.843800 3.326457 3.758670 3.473565 4.075112 1.411233 2.300959 0.000000 2.442790 4.620276 4.803796 4.900919 5.596254 4.786491 4.073930 2.339471 3.304299 4.932955 4.091811 5.564739 2.805271 2.095141 3.444219 1.388234 2.324718 2.302682 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4195,.2918,1.2045;-1.6215,.7665,1.4681;-2.188,-.0214,1.3173;-2.6018,-1.6414,.6525;-3.4035,-1.8926,.1851;-1.8575,1.402,.7593;-1.8634,-1.8149,.0461;.6008,-.1447,.8646;-.312,.2926,1.1784;-1.851,2.1444,-.87;-1.0782,1.7212,-1.2803;-1.8613,3.0588,-1.1654;3.109,.624,1.2381;3.3181,.1062,.4464;3.5178,1.4867,1.1185;.7064,-.5077,-.6119;-.2368,-1.5049,-.8538;.4115,.6393,-1.3794;2.0134,-.9214,-.8309; 1.2894830 0.7518199 0.6903963 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067609753829 -707.067609754 1 7.049443634926e+02 -2.806084262620e+03 8.303162637653e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT33.400S Fri Apr 21 22:36:49 2023 -24.65494 -24.65474 -24.65232 -19.17860 -19.16767 -19.14868 -19.14458 -19.14327 -6.87714 -1.21279 -1.17089 -1.16787 -1.07915 -1.05554 -1.04278 -1.03558 -1.02443 -0.61201 -0.59980 -0.57601 -0.57096 -0.56441 -0.55076 -0.53335 -0.51462 -0.50650 -0.45409 -0.43878 -0.43086 -0.42517 -0.41954 -0.41396 -0.40759 -0.39947 -0.38865 -0.37994 -0.37471 -0.35844 -0.34859 -0.34225 -0.33452 -0.01900 0.00065 0.01903 0.04157 0.05625 0.07170 0.07984 0.09337 0.11489 0.11879 0.12452 0.13436 0.14424 0.15169 0.15240 0.15839 0.16326 0.16971 0.17673 0.18565 0.19838 0.20138 0.20644 0.22226 0.22652 0.23300 0.24767 0.25353 0.26565 0.26868 0.27502 0.28183 0.29056 0.29446 0.30996 0.31397 0.32599 0.33045 0.34015 0.35171 0.36695 0.37463 0.38203 0.38844 0.41397 0.42012 0.44871 0.45221 0.48240 0.48647 0.49028 0.50388 0.50739 0.51810 0.53347 0.55250 0.56367 0.57132 0.60475 0.62544 0.62828 0.64960 0.67623 0.75204 0.88394 0.92633 0.93512 0.94341 0.97304 0.97647 0.98456 0.99348 1.00605 1.01490 1.02349 1.02923 1.06248 1.07218 1.08372 1.08872 1.17229 1.21064 1.21763 1.24432 1.25472 1.27322 1.27594 1.30600 1.32476 1.32666 1.33399 1.34454 1.36322 1.37364 1.38028 1.39300 1.40287 1.41531 1.42226 1.44080 1.45238 1.46134 1.46984 1.48754 1.52013 1.54372 1.57157 1.58537 1.59498 1.60974 1.67005 1.70308 1.71949 1.74256 1.75386 1.79499 1.91398 1.93974 1.96190 1.96706 1.99449 2.03193 2.05181 2.06538 2.09037 2.19234 2.20425 2.22290 2.25526 2.25756 2.27980 2.33600 2.39154 2.42056 2.44972 2.45834 2.46171 2.60026 2.65178 2.65761 2.71240 2.74466 2.77313 2.87136 3.06805 3.07325 3.09632 3.10210 3.13704 3.14729 3.18594 3.20370 3.20867 3.25987 3.28630 3.29464 3.30080 3.32594 3.43202 3.59591 3.66035 3.69280 3.69834 3.76999 3.78017 3.79359 3.80360 3.81477 3.83189 3.83853 3.85350 3.86682 3.87839 3.88363 3.90007 3.91827 3.96100 3.97731 4.07588 4.24169 4.25826 4.37060 4.63660 4.65860 4.94213 4.95332 4.96418 4.99344 5.05293 5.31658 5.34793 5.35932 5.37573 5.45320 5.59158 5.61205 5.63521 5.64544 5.78267 6.29807 6.32182 6.35527 6.37773 6.43307 6.44023 6.45068 6.63928 6.65196 14.53279 49.83554 49.85433 49.87022 49.89784 49.94638 66.82247 66.83333 66.83660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491489 -0.702822 0.382418 -0.589460 0.279702 0.380576 0.297101 -0.904977 0.589930 -0.608677 0.298006 0.291778 -0.565239 0.289297 0.280529 0.946915 -0.388368 -0.392317 -0.375882 -0.00000 -0.0668 3.4785 -0.3798 3.4998 -41.4497 -46.0426 -61.4624 8.2608 5.4012 -1.2730 8.2019 3.6090 -11.8108 8.2608 5.4012 -1.2730 10.1109 35.5432 -15.7033 -8.1681 7.1889 -8.6269 -0.1834 5.6666 -14.0824 3.9451 -878.4174 -402.5345 -409.4754 150.3232 3.1769 -18.4405 -29.3383 4.4697 -8.5631 -192.6973 -297.7289 -143.0442 25.1789 49.4295 -1.1900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0676098 RMSD=2.644e-09 Dipole=0.4599501,1.1224708,-0.6514596 Quadrupole=9.4813524,-3.3875174,-6.093835,0.0184415,-5.094029,-4.5039274 PG=C01 [X(B1F3H10O5)] 0 1.735067778 -0.1644288513 0.610242557 0 -0.4707921233 1.8340169567 1.4366461519 0 -1.3105737125 1.432536859 1.7497261942 0 -2.564166295 0.1491084921 1.8872540021 0 -3.5137458889 0.2467264011 1.773147082 0 -0.701994052 2.331563033 0.6236971583 0 -2.2727266092 -0.5012900547 1.2275948177 0 0.7500714566 -0.1853181901 0.6847759263 0 0.3005241734 0.7108203094 1.0279678314 0 -1.0665561791 2.5972446573 -1.1090329842 0 -0.7658495646 1.7632921282 -1.5075598211 0 -0.8328916736 3.3015017005 -1.7196868839 0 3.2702992373 -0.7390001045 0.0820861908 0 2.9142628212 -1.4473043657 -0.474974458 0 3.8998419232 -0.2531317688 -0.4595174984 0 0.0911825157 -0.8589461416 -0.5130562941 0 -1.178660276 -1.2630716427 -0.1044664419 0 -0.0096193969 0.0825135956 -1.5595122414 0 0.9129656571 -1.9153821737 -0.8815794367 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7351,-.1644,.6102;-.4708,1.834,1.4366;-1.3106,1.4325,1.7497;-2.5642,.1491,1.8873;-3.5137,.2467,1.7731;-.702,2.3316,.6237;-2.2727,-.5013,1.2276;.7501,-.1853,.6848;.3005,.7108,1.028;-1.0666,2.5972,-1.109;-.7659,1.7633,-1.5076;-.8329,3.3015,-1.7197;3.2703,-.739,.0821;2.9143,-1.4473,-.475;3.8998,-.2531,-.4595;.0912,-.8589,-.5131;-1.1787,-1.2631,-.1045;-.0096,.0825,-1.5595;.913,-1.9154,-.8816; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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 5H2O-BF3/ CONF33 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.7741036818 19 19 19 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) -0.0180780737 0.000000 3.089101 0.000000 3.622797 0.982058 0.000000 4.495829 2.724735 1.799332 0.000000 5.391794 3.448520 2.502132 0.961380 0.000000 3.488471 0.980761 1.564148 3.134864 3.684254 0.000000 4.069031 2.957081 2.222171 0.971136 1.548317 3.294989 0.000000 0.988033 2.476597 2.828044 3.541464 4.421691 2.906358 3.087361 0.000000 1.731609 1.422504 1.907209 3.043081 3.913992 1.948149 2.851435 1.059688 0.000000 4.293233 2.723588 3.096545 4.148969 4.452037 1.790488 4.063938 3.776313 3.161373 0.000000 3.802076 2.959799 3.319041 4.167048 4.540258 2.206641 3.857471 3.301732 2.945123 0.971970 0.000000 4.902618 3.499581 3.969639 5.093615 5.358966 2.539560 5.022033 4.521629 3.942825 0.960976 1.554214 0.000000 1.722213 4.738250 5.336759 6.171576 7.060780 5.049833 5.665142 2.649782 3.437475 5.599787 5.007888 6.033922 0.000000 2.052795 5.087235 5.576022 6.175908 7.017342 5.344552 5.540627 2.760680 3.707825 5.710283 4.991732 6.175891 0.968903 0.000000 2.416299 5.201353 5.905139 6.888580 7.758604 5.388033 6.403791 3.351874 4.012095 5.762953 5.189705 6.051629 0.962147 1.548436 0.000000 2.108676 3.371825 3.512264 3.718675 4.409620 3.478604 2.957338 1.524044 2.209694 3.693346 2.932520 4.429356 3.236567 2.883990 3.856911 0.000000 3.194939 3.531014 3.274406 2.807282 3.355227 3.698490 1.884590 2.346159 2.714156 3.990459 3.361244 4.854258 4.483603 4.113786 5.190108 1.393831 0.000000 2.795130 3.501058 3.803433 4.290727 4.838645 3.209986 3.637368 2.384469 2.680674 2.764764 1.843800 3.326457 3.758670 3.473565 4.075112 1.411233 2.300959 0.000000 2.442790 4.620276 4.803796 4.900919 5.596254 4.786491 4.073930 2.339471 3.304299 4.932955 4.091811 5.564739 2.805271 2.095141 3.444219 1.388234 2.324718 2.302682 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4195,.2918,1.2045;-1.6215,.7665,1.4681;-2.188,-.0214,1.3173;-2.6018,-1.6414,.6525;-3.4035,-1.8926,.1851;-1.8575,1.402,.7593;-1.8634,-1.8149,.0461;.6008,-.1447,.8646;-.312,.2926,1.1784;-1.851,2.1444,-.87;-1.0782,1.7212,-1.2803;-1.8613,3.0588,-1.1654;3.109,.624,1.2381;3.3181,.1062,.4464;3.5178,1.4867,1.1185;.7064,-.5077,-.6119;-.2368,-1.5049,-.8538;.4115,.6393,-1.3794;2.0134,-.9214,-.8309; 1.2894830 0.7518199 0.6903963 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067609753829 -707.067609754 1 7.049443634926e+02 -2.806084262620e+03 8.303162637653e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8378 158.19 0.0399 0.000 40 42 0.21126 40 44 0.14122 41 42 0.56179 41 43 0.30399 41 44 -0.10180 -706.779575760 2 Singlet-A 7.9207 156.53 0.0475 0.000 39 42 0.13977 39 44 0.11124 40 42 0.53231 40 43 0.29422 40 44 0.10635 41 42 -0.16065 41 43 -0.15332 41 44 0.16860 3 Singlet-A 8.0569 153.89 0.0763 0.000 38 42 0.51081 38 43 -0.20352 39 42 0.35712 41 43 0.14711 4 Singlet-A 8.1670 151.81 0.0153 0.000 38 42 -0.39014 38 43 0.10173 39 42 0.41154 39 43 0.18880 40 44 0.11793 41 42 -0.20664 41 43 0.20717 41 44 -0.11791 5 Singlet-A 8.3385 148.69 0.0136 0.000 39 42 -0.33385 40 42 0.20947 41 42 -0.32356 41 43 0.43396 41 44 -0.17275 6 Singlet-A 8.5485 145.04 0.0156 0.000 40 42 -0.30982 40 43 0.53505 41 43 0.19720 41 44 0.16655 7 Singlet-A 8.6942 142.61 0.0064 0.000 37 42 -0.24145 38 42 0.12912 39 42 -0.19659 39 43 0.53114 40 42 -0.11159 40 44 0.20827 41 43 -0.14404 8 Singlet-A 8.8178 140.61 0.0150 0.000 37 42 0.59971 38 42 -0.11799 38 43 -0.18062 39 42 -0.12066 39 43 0.17821 40 44 0.12304 9 Singlet-A 8.8807 139.61 0.0015 0.000 39 43 0.11111 40 43 -0.28645 40 44 0.15315 41 43 0.18579 41 44 0.58074 10 Singlet-A 8.9912 137.89 0.0010 0.000 39 43 -0.32899 39 44 0.12906 40 43 -0.11484 40 44 0.55353 41 43 -0.13846 41 44 -0.10645 11 Singlet-A 8.9975 137.80 0.0038 0.000 36 42 0.66476 37 42 -0.11005 38 43 -0.15666 12 Singlet-A 9.1289 135.81 0.0012 0.000 36 42 0.20092 37 42 0.19237 38 42 0.18383 38 43 0.61027 13 Singlet-A 9.2195 134.48 0.0045 0.000 39 44 0.65637 40 43 -0.10365 40 44 -0.15605 14 Singlet-A 9.2643 133.83 0.0055 0.000 35 42 0.66028 37 43 -0.11818 15 Singlet-A 9.4661 130.98 0.0021 0.000 34 42 -0.11740 35 42 0.13020 37 43 0.66306 16 Singlet-A 9.5626 129.66 0.0031 0.000 34 42 0.60457 36 43 -0.27351 37 43 0.12573 17 Singlet-A 9.6024 129.12 0.0148 0.000 32 42 -0.11574 34 42 0.26758 36 43 0.58707 38 44 0.10463 41 45 -0.14474 18 Singlet-A 9.6050 129.08 0.0050 0.000 36 43 0.15396 41 45 0.66448 19 Singlet-A 9.6723 128.19 0.0107 0.000 33 42 0.24397 35 43 -0.19645 37 44 -0.13420 38 44 0.58864 20 Singlet-A 9.7173 127.59 0.0688 0.000 33 42 -0.40590 35 43 0.40622 36 43 -0.10873 38 44 0.32034 PT2085.100S Fri Apr 21 22:41:10 2023 -24.65494 -24.65474 -24.65232 -19.17860 -19.16767 -19.14868 -19.14458 -19.14327 -6.87714 -1.21279 -1.17089 -1.16787 -1.07915 -1.05554 -1.04278 -1.03558 -1.02443 -0.61201 -0.59980 -0.57601 -0.57096 -0.56441 -0.55076 -0.53335 -0.51462 -0.50650 -0.45409 -0.43878 -0.43086 -0.42517 -0.41954 -0.41396 -0.40759 -0.39947 -0.38865 -0.37994 -0.37471 -0.35844 -0.34859 -0.34225 -0.33452 -0.01900 0.00065 0.01903 0.04157 0.05625 0.07170 0.07984 0.09337 0.11489 0.11879 0.12452 0.13436 0.14424 0.15169 0.15240 0.15839 0.16326 0.16971 0.17673 0.18565 0.19838 0.20138 0.20644 0.22226 0.22652 0.23300 0.24767 0.25353 0.26565 0.26868 0.27502 0.28183 0.29056 0.29446 0.30996 0.31397 0.32599 0.33045 0.34015 0.35171 0.36695 0.37463 0.38203 0.38844 0.41397 0.42012 0.44871 0.45221 0.48240 0.48647 0.49028 0.50388 0.50739 0.51810 0.53347 0.55250 0.56367 0.57132 0.60475 0.62544 0.62828 0.64960 0.67623 0.75204 0.88394 0.92633 0.93512 0.94341 0.97304 0.97647 0.98456 0.99348 1.00605 1.01490 1.02349 1.02923 1.06248 1.07218 1.08372 1.08872 1.17229 1.21064 1.21763 1.24432 1.25472 1.27322 1.27594 1.30600 1.32476 1.32666 1.33399 1.34454 1.36322 1.37364 1.38028 1.39300 1.40287 1.41531 1.42226 1.44080 1.45238 1.46134 1.46984 1.48754 1.52013 1.54372 1.57157 1.58537 1.59498 1.60974 1.67005 1.70308 1.71949 1.74256 1.75386 1.79499 1.91398 1.93974 1.96190 1.96706 1.99449 2.03193 2.05181 2.06538 2.09037 2.19234 2.20425 2.22290 2.25526 2.25756 2.27980 2.33600 2.39154 2.42056 2.44972 2.45834 2.46171 2.60026 2.65178 2.65761 2.71240 2.74466 2.77313 2.87136 3.06805 3.07325 3.09632 3.10210 3.13704 3.14729 3.18594 3.20370 3.20867 3.25987 3.28630 3.29464 3.30080 3.32594 3.43202 3.59591 3.66035 3.69280 3.69834 3.76999 3.78017 3.79359 3.80360 3.81477 3.83189 3.83853 3.85350 3.86682 3.87839 3.88363 3.90007 3.91827 3.96100 3.97731 4.07588 4.24169 4.25826 4.37060 4.63660 4.65860 4.94213 4.95332 4.96418 4.99344 5.05293 5.31658 5.34793 5.35932 5.37573 5.45320 5.59158 5.61205 5.63521 5.64544 5.78267 6.29807 6.32182 6.35527 6.37773 6.43307 6.44023 6.45068 6.63928 6.65196 14.53279 49.83554 49.85433 49.87022 49.89784 49.94638 66.82247 66.83333 66.83660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491489 -0.702822 0.382418 -0.589460 0.279702 0.380576 0.297101 -0.904977 0.589930 -0.608677 0.298006 0.291778 -0.565239 0.289297 0.280529 0.946915 -0.388368 -0.392317 -0.375882 -0.00000 -0.0668 3.4785 -0.3798 3.4998 -41.4497 -46.0426 -61.4624 8.2608 5.4012 -1.2730 8.2019 3.6090 -11.8108 8.2608 5.4012 -1.2730 10.1109 35.5432 -15.7033 -8.1681 7.1889 -8.6269 -0.1834 5.6666 -14.0824 3.9451 -878.4174 -402.5345 -409.4754 150.3232 3.1769 -18.4405 -29.3383 4.4697 -8.5631 -192.6973 -297.7289 -143.0442 25.1789 49.4295 -1.1900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0676098 RMSD=2.644e-09 PG=C01 [X(B1F3H10O5)] 0 1.735067778 -0.1644288513 0.610242557 0 -0.4707921233 1.8340169567 1.4366461519 0 -1.3105737125 1.432536859 1.7497261942 0 -2.564166295 0.1491084921 1.8872540021 0 -3.5137458889 0.2467264011 1.773147082 0 -0.701994052 2.331563033 0.6236971583 0 -2.2727266092 -0.5012900547 1.2275948177 0 0.7500714566 -0.1853181901 0.6847759263 0 0.3005241734 0.7108203094 1.0279678314 0 -1.0665561791 2.5972446573 -1.1090329842 0 -0.7658495646 1.7632921282 -1.5075598211 0 -0.8328916736 3.3015017005 -1.7196868839 0 3.2702992373 -0.7390001045 0.0820861908 0 2.9142628212 -1.4473043657 -0.474974458 0 3.8998419232 -0.2531317688 -0.4595174984 0 0.0911825157 -0.8589461416 -0.5130562941 0 -1.178660276 -1.2630716427 -0.1044664419 0 -0.0096193969 0.0825135956 -1.5595122414 0 0.9129656571 -1.9153821737 -0.8815794367 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7351,-.1644,.6102;-.4708,1.834,1.4366;-1.3106,1.4325,1.7497;-2.5642,.1491,1.8873;-3.5137,.2467,1.7731;-.702,2.3316,.6237;-2.2727,-.5013,1.2276;.7501,-.1853,.6848;.3005,.7108,1.028;-1.0666,2.5972,-1.109;-.7659,1.7633,-1.5076;-.8329,3.3015,-1.7197;3.2703,-.739,.0821;2.9143,-1.4473,-.475;3.8998,-.2531,-.4595;.0912,-.8589,-.5131;-1.1787,-1.2631,-.1045;-.0096,.0825,-1.5595;.913,-1.9154,-.8816; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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 5H2O-BF3/ CONF33 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 563.7741036818 19 19 19 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) -0.0180780737 0.000000 3.089101 0.000000 3.622797 0.982058 0.000000 4.495829 2.724735 1.799332 0.000000 5.391794 3.448520 2.502132 0.961380 0.000000 3.488471 0.980761 1.564148 3.134864 3.684254 0.000000 4.069031 2.957081 2.222171 0.971136 1.548317 3.294989 0.000000 0.988033 2.476597 2.828044 3.541464 4.421691 2.906358 3.087361 0.000000 1.731609 1.422504 1.907209 3.043081 3.913992 1.948149 2.851435 1.059688 0.000000 4.293233 2.723588 3.096545 4.148969 4.452037 1.790488 4.063938 3.776313 3.161373 0.000000 3.802076 2.959799 3.319041 4.167048 4.540258 2.206641 3.857471 3.301732 2.945123 0.971970 0.000000 4.902618 3.499581 3.969639 5.093615 5.358966 2.539560 5.022033 4.521629 3.942825 0.960976 1.554214 0.000000 1.722213 4.738250 5.336759 6.171576 7.060780 5.049833 5.665142 2.649782 3.437475 5.599787 5.007888 6.033922 0.000000 2.052795 5.087235 5.576022 6.175908 7.017342 5.344552 5.540627 2.760680 3.707825 5.710283 4.991732 6.175891 0.968903 0.000000 2.416299 5.201353 5.905139 6.888580 7.758604 5.388033 6.403791 3.351874 4.012095 5.762953 5.189705 6.051629 0.962147 1.548436 0.000000 2.108676 3.371825 3.512264 3.718675 4.409620 3.478604 2.957338 1.524044 2.209694 3.693346 2.932520 4.429356 3.236567 2.883990 3.856911 0.000000 3.194939 3.531014 3.274406 2.807282 3.355227 3.698490 1.884590 2.346159 2.714156 3.990459 3.361244 4.854258 4.483603 4.113786 5.190108 1.393831 0.000000 2.795130 3.501058 3.803433 4.290727 4.838645 3.209986 3.637368 2.384469 2.680674 2.764764 1.843800 3.326457 3.758670 3.473565 4.075112 1.411233 2.300959 0.000000 2.442790 4.620276 4.803796 4.900919 5.596254 4.786491 4.073930 2.339471 3.304299 4.932955 4.091811 5.564739 2.805271 2.095141 3.444219 1.388234 2.324718 2.302682 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4195,.2918,1.2045;-1.6215,.7665,1.4681;-2.188,-.0214,1.3173;-2.6018,-1.6414,.6525;-3.4035,-1.8926,.1851;-1.8575,1.402,.7593;-1.8634,-1.8149,.0461;.6008,-.1447,.8646;-.312,.2926,1.1784;-1.851,2.1444,-.87;-1.0782,1.7212,-1.2803;-1.8613,3.0588,-1.1654;3.109,.624,1.2381;3.3181,.1062,.4464;3.5178,1.4867,1.1185;.7064,-.5077,-.6119;-.2368,-1.5049,-.8538;.4115,.6393,-1.3794;2.0134,-.9214,-.8309; 1.2894830 0.7518199 0.6903963 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= 441 RedAO= T EigKep= 5.65D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071588689033 -707.107010173247 -0.035421484215 -707.107197448858 -0.000187275611 -707.107464797873 -0.000267349015 -707.107482447375 -0.000017649502 -707.107483566135 -0.000001118759 -707.107483647594 -0.000000081459 -707.107483658486 -0.000000010893 -707.107483658555 -0.000000000068 -707.107483658596 -0.000000000041 -707.107483659 10 7.048251032925e+02 -2.806253904087e+03 8.305652915275e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT973.500S Fri Apr 21 22:43:13 2023 -24.65240 -24.65147 -24.64986 -19.17524 -19.16630 -19.14681 -19.14351 -19.14261 -6.86554 -1.20795 -1.16685 -1.16357 -1.07549 -1.05260 -1.03994 -1.03283 -1.02199 -0.60818 -0.59530 -0.57291 -0.56787 -0.56145 -0.54839 -0.52930 -0.51069 -0.50290 -0.45288 -0.43794 -0.42900 -0.42291 -0.41794 -0.41295 -0.40639 -0.39796 -0.38775 -0.37849 -0.37337 -0.35755 -0.34783 -0.34128 -0.33431 -0.01831 0.00089 0.01867 0.04026 0.05489 0.07157 0.07825 0.09245 0.11274 0.11527 0.12325 0.13308 0.14405 0.14744 0.15166 0.15502 0.16023 0.16634 0.17536 0.18288 0.19522 0.19585 0.20376 0.21644 0.22149 0.22819 0.24038 0.24962 0.25503 0.25840 0.26773 0.27766 0.27887 0.28371 0.30368 0.30452 0.31207 0.32196 0.32864 0.33813 0.35135 0.36497 0.37610 0.37966 0.39596 0.40663 0.41131 0.42221 0.42902 0.44877 0.46712 0.47199 0.47277 0.48039 0.49368 0.50158 0.51534 0.52523 0.53161 0.54337 0.55510 0.57575 0.59670 0.61361 0.61766 0.63441 0.64528 0.64924 0.66543 0.67276 0.69332 0.70004 0.70824 0.72909 0.74988 0.77648 0.78675 0.79751 0.81431 0.82160 0.83702 0.84790 0.85284 0.87163 0.87926 0.88895 0.90720 0.91325 0.92664 0.93428 0.95037 0.97044 0.98182 0.99784 1.00736 1.01281 1.01614 1.03735 1.04618 1.05338 1.06612 1.08546 1.08946 1.09595 1.10863 1.12325 1.13257 1.14476 1.15951 1.17617 1.18007 1.19571 1.20431 1.22136 1.22962 1.23313 1.25144 1.25920 1.26663 1.27648 1.28830 1.29990 1.30506 1.31269 1.32924 1.34242 1.36543 1.37088 1.38402 1.39944 1.40712 1.41369 1.41655 1.43347 1.44293 1.45158 1.46515 1.47752 1.49713 1.51480 1.52239 1.53797 1.54640 1.56308 1.56840 1.60210 1.61884 1.62398 1.63301 1.64385 1.67391 1.68286 1.70211 1.73054 1.75452 1.76255 1.77817 1.79080 1.84807 1.86030 1.88026 1.91083 1.94435 1.99611 2.04243 2.06162 2.08124 2.10477 2.15135 2.17209 2.18970 2.21690 2.28526 2.33191 2.36828 2.37411 2.51692 2.55644 2.58113 2.60603 2.67775 2.69382 2.71312 2.72828 2.73721 2.77659 2.79825 2.80061 2.84132 2.88357 2.89900 2.98672 3.02616 3.06858 3.10402 3.12824 3.14550 3.19955 3.23408 3.27243 3.28223 3.29257 3.31894 3.33422 3.34361 3.34938 3.36183 3.38189 3.40516 3.41516 3.44330 3.45773 3.46010 3.48210 3.48362 3.49998 3.51672 3.55792 3.61288 3.66509 3.67268 3.73574 3.73900 3.78963 3.84169 3.96591 3.98380 4.00315 4.02115 4.06765 4.08203 4.08553 4.12226 4.18099 4.22879 4.24663 4.28159 4.29152 4.32779 4.34704 4.43642 4.55664 4.61633 4.61792 4.62406 4.65200 4.66425 4.67563 4.69811 4.69895 4.70873 4.72927 4.74072 4.76129 4.76689 4.78415 4.80022 4.80447 4.83110 4.88096 4.92686 4.93130 4.94483 4.95956 4.99022 5.02443 5.03807 5.05466 5.07125 5.08198 5.09474 5.11300 5.12029 5.12953 5.15404 5.15778 5.19137 5.19978 5.22178 5.23747 5.26563 5.27259 5.29953 5.31080 5.32646 5.32930 5.37270 5.37417 5.41622 5.43927 5.44724 5.45401 5.46321 5.49646 5.51147 5.53677 5.55432 5.57182 5.60873 5.64372 5.64996 5.67739 5.70561 5.74618 5.75173 5.76574 5.76994 5.79261 5.79976 5.91944 6.08477 6.39520 6.43920 6.47871 6.52535 6.54264 6.59119 6.63961 6.64824 6.65208 6.65850 6.68611 6.70115 6.73717 6.74445 6.76008 6.76936 6.86664 6.89081 6.92167 6.93810 6.95258 6.98244 6.99394 7.00725 7.01366 7.02144 7.03794 7.07311 7.11103 7.14705 7.18282 7.23005 7.33359 7.35693 7.43306 7.45258 7.47269 7.64812 8.01065 8.02889 14.32341 14.33140 14.34035 14.36542 14.38413 14.39220 14.40655 14.41357 14.41985 14.43244 14.44688 14.45365 14.45974 14.46781 14.58006 14.63881 14.65109 14.65850 14.68131 14.79788 14.92264 15.03621 15.04215 15.06788 15.06985 16.01188 19.34136 19.34341 19.36521 19.37271 19.38197 19.39346 19.40089 19.41023 19.45090 19.46725 19.51846 19.57625 19.58738 19.61664 19.64320 49.96914 49.98036 49.98842 50.04070 50.10293 66.97940 67.07447 67.08011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.466137 -0.739880 0.377142 -0.587285 0.235274 0.371352 0.344120 -1.019208 0.674948 -0.612818 0.360384 0.241826 -0.542169 0.306332 0.230278 1.316933 -0.433285 -0.510264 -0.479817 -0.00000 -0.1198 3.3234 -0.1535 3.3291 -41.2973 -46.0382 -60.4381 7.8422 5.1959 -1.1438 7.9606 3.2196 -11.1802 7.8422 5.1959 -1.1438 8.2687 34.4399 -14.1690 -8.0653 7.0918 -7.1850 0.2066 5.3140 -13.2749 4.2863 -881.8870 -404.7888 -404.2814 144.9283 4.3536 -19.0824 -27.9287 4.0596 -7.2294 -192.6626 -292.1609 -142.3324 23.8369 47.2703 -0.5673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1074837 RMSD=2.997e-09 Dipole=0.4549267,1.1013348,-0.5436872 Quadrupole=9.1180834,-3.2818565,-5.836227,-0.0664862,-4.7898107,-4.1993188 PG=C01 [X(B1F3H10O5)] 0 1.735067778 -0.1644288513 0.610242557 0 -0.4707921233 1.8340169567 1.4366461519 0 -1.3105737125 1.432536859 1.7497261942 0 -2.564166295 0.1491084921 1.8872540021 0 -3.5137458889 0.2467264011 1.773147082 0 -0.701994052 2.331563033 0.6236971583 0 -2.2727266092 -0.5012900547 1.2275948177 0 0.7500714566 -0.1853181901 0.6847759263 0 0.3005241734 0.7108203094 1.0279678314 0 -1.0665561791 2.5972446573 -1.1090329842 0 -0.7658495646 1.7632921282 -1.5075598211 0 -0.8328916736 3.3015017005 -1.7196868839 0 3.2702992373 -0.7390001045 0.0820861908 0 2.9142628212 -1.4473043657 -0.474974458 0 3.8998419232 -0.2531317688 -0.4595174984 0 0.0911825157 -0.8589461416 -0.5130562941 0 -1.178660276 -1.2630716427 -0.1044664419 0 -0.0096193969 0.0825135956 -1.5595122414 0 0.9129656571 -1.9153821737 -0.8815794367