BMIM-OTF NVT at 308.00 K and exp. density
units kJ
molecules 2
BMIM
nummols 256
atoms 25
CR     12.011000000  -0.11000 1
NA     14.006740000   0.15000 1
CW     12.011000000  -0.13000 1
CW     12.011000000  -0.13000 1
NA     14.006740000   0.15000 1
HCR     1.007940000   0.21000 1
HCW     1.007940000   0.21000 1
HCW     1.007940000   0.21000 1
C_a     12.011000000  -0.17000 1
H_a      1.007940000   0.13000 1
H_a      1.007940000   0.13000 1
H_a      1.007940000   0.13000 1
C_a     12.011000000  -0.17000 1
H_a      1.007940000   0.13000 1
H_a      1.007940000   0.13000 1
C_b     12.011000000   0.01000 1
HC      1.007940000   0.06000 1
HC      1.007940000   0.06000 1
CS     12.011000000  -0.12000 1
HC      1.007940000   0.06000 1
HC      1.007940000   0.06000 1
CT     12.011000000  -0.18000 1
HC      1.007940000   0.06000 1
HC      1.007940000   0.06000 1
HC      1.007940000   0.06000 1
bonds 10
harm    1     2     3992.00000   1.3150
harm    1     5     3992.00000   1.3150
harm    2     3     3574.00000   1.3780
harm    5     4     3574.00000   1.3780
harm    2     9     2820.00000   1.4660
harm    5    13     2820.00000   1.4660
harm    3     4     4352.00000   1.3410
harm    13   16     2242.00000   1.5290
harm    16   19     2242.00000   1.5290
harm    19   22     2242.00000   1.5290
constrains 15
   1     6     1.080000
   4     8     1.080000
   3     7     1.080000
   9    10     1.090000
   9    11     1.090000
   9    12     1.090000
  13    14     1.090000
  13    15     1.090000
  16    17     1.090000
  16    18     1.090000
  19    20     1.090000
  19    21     1.090000
  22    23     1.090000
  22    24     1.090000
  22    25     1.090000
angles 45
harm   5   1   2   585.20   109.8000
harm   6   1   2   292.60   125.1000
harm   6   1   5   292.60   125.1000
harm   1   2   3   585.20   108.0000
harm   1   5   4   585.20   108.0000
harm   2   3   7   292.60   122.0000
harm   5   4   8   292.60   122.0000
harm   2   3   4   585.20   107.1000
harm   5   4   3   585.20   107.1000
harm   8   4   3   292.60   130.9000
harm   7   3   4   292.60   130.9000
harm   9   2   1   585.20   126.4000
harm  13   5   1   585.20   126.4000
harm   9   2   3   585.20   125.6000
harm  13   5   4   585.20   125.6000
harm  10   9   2   313.20   110.7000
harm  11   9   2   313.20   110.7000
harm  12   9   2   313.20   110.7000
harm  10   9  11   276.20   107.8000
harm  10   9  12   276.20   107.8000
harm  11   9  12   276.20   107.8000
harm  14  13   5   313.20   110.7000
harm  15  13   5   313.20   110.7000
harm  16  13   5   488.30   112.7000
harm  14  13  15   276.20   107.8000
harm  17  16  13   313.20   110.7000
harm  18  16  13   313.20   110.7000
harm  14  13  16   313.20   110.7000
harm  15  13  16   313.20   110.7000
harm  17  16  18   276.20   107.8000
harm  17  16  19   313.20   110.7000
harm  18  16  19   313.20   110.7000
harm  13  16  19   488.30   112.7000
harm  20  19  21   276.20   107.8000
harm  20  19  22   313.20   107.8000
harm  21  19  22   313.20   107.8000
harm  20  19  16   313.20   110.7000
harm  21  19  16   313.20   110.7000
harm  22  19  16   488.30   112.7000
harm  23  22  24   276.20   107.8000
harm  23  22  25   276.20   107.8000
harm  24  22  25   276.20   107.8000
harm  23  22  19   313.20   110.7000
harm  24  22  19   313.20   110.7000
harm  25  22  19   313.20   110.7000
dihedrals 64
cos3     6     1     2     9    0.000000   19.460000   0.000000   0.500000   0.500000
cos3     6     1     5    13    0.000000   19.460000   0.000000   0.500000   0.500000
cos3     6     1     2     3    0.000000   19.460000   0.000000   0.500000   0.500000
cos3     6     1     5     4    0.000000   19.460000   0.000000   0.500000   0.500000
cos3     1     2     3     7    0.000000   12.550000   0.000000   0.500000   0.500000
cos3     1     5     4     8    0.000000   12.550000   0.000000   0.500000   0.500000
cos3     1     2     3     4    0.000000   12.550000   0.000000   0.000000   0.000000
cos3     1     5     4     3    0.000000   12.550000   0.000000   0.000000   0.000000
cos3     2     3     4     8    0.000000   44.980000   0.000000   0.500000   0.500000
cos3     5     4     3     7    0.000000   44.980000   0.000000   0.500000   0.500000
cos3     2     3     4     5    0.000000   44.980000   0.000000   0.000000   0.000000
cos3     2     1     5     4    0.000000   19.460000   0.000000   0.000000   0.000000
cos3     5     1     2     3    0.000000   19.460000   0.000000   0.000000   0.000000
cos3     2     1     5    13    0.000000   19.460000   0.000000   0.500000   0.500000
cos3     5     1     2     9    0.000000   19.460000   0.000000   0.500000   0.500000
cos3     7     3     4     8    0.000000   44.980000   0.000000   0.500000   0.500000
cos3     3     4     5    13    0.000000   12.550000   0.000000   0.500000   0.500000
cos3     4     3     2     9    0.000000   12.550000   0.000000   0.500000   0.500000
cos3     7     3     2     9    0.000000   12.550000   0.000000   0.500000   0.500000
cos3     8     4     5    13    0.000000   12.550000   0.000000   0.500000   0.500000
cos3    10     9     2     1    0.000000    0.000000   0.000000   0.500000   0.500000
cos3    11     9     2     1    0.000000    0.000000   0.000000   0.500000   0.500000
cos3    12     9     2     1    0.000000    0.000000   0.000000   0.500000   0.500000
cos3    10     9     2     3    0.000000    0.000000   0.519000   0.500000   0.500000
cos3    11     9     2     3    0.000000    0.000000   0.519000   0.500000   0.500000
cos3    12     9     2     3    0.000000    0.000000   0.519000   0.500000   0.500000
cos3    14    13     5     1    0.000000    0.000000   0.000000   0.500000   0.500000
cos3    15    13     5     1    0.000000    0.000000   0.000000   0.500000   0.500000
cos3    14    13     5     4    0.000000    0.000000   0.519000   0.500000   0.500000
cos3    15    13     5     4    0.000000    0.000000   0.519000   0.500000   0.500000
cos3    14    13    16    17    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    14    13    16    18    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    15    13    16    17    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    15    13    16    18    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    14    13    16    19    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    15    13    16    19    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    13    16    19    20    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    13    16    19    21    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    13    16    19    22    7.280000   -0.656900   1.167300   0.500000   0.500000
cos3    16    13     5     1   -5.269100    0.000000   0.000000   0.500000   0.500000
cos3    16    13     5     4   -7.153500    6.106400   0.793900   0.500000   0.500000
cos3    16    19    22    23    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    16    19    22    24    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    16    19    22    25    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    17    16    19    20    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    17    16    19    21    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    18    16    19    20    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    18    16    19    21    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    17    16    19    22    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    18    16    19    22    0.000000    0.000000   1.531300   0.500000   0.500000
cos3    17    16    13     5    0.000000    0.000000   0.367000   0.500000   0.500000
cos3    18    16    13     5    0.000000    0.000000   0.367000   0.500000   0.500000
cos3    19    16    13     5   -7.479700    3.164200  -1.202600   0.500000   0.500000
cos3    20    19    22    23    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    20    19    22    24    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    20    19    22    25    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    21    19    22    23    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    21    19    22    24    0.000000    0.000000   1.330500   0.500000   0.500000
cos3    21    19    22    25    0.000000    0.000000   1.330500   0.500000   0.500000
cos3     1     3     2     9    0.000000    8.370000   0.000000   0.000000   0.000000
cos3     1     4     5    13    0.000000    8.370000   0.000000   0.000000   0.000000
cos3     2     5     1     6    0.000000    9.200000   0.000000   0.000000   0.000000
cos3     5     3     4     8    0.000000    9.200000   0.000000   0.000000   0.000000
cos3     2     4     3     7    0.000000    9.200000   0.000000   0.000000   0.000000
finish
OTF
nummols 256
atoms 8
CF     12.011000000   0.35000 1
F      18.998000000  -0.16000 1
F      18.998000000  -0.16000 1
F      18.998000000  -0.16000 1
S      32.066000000   1.02000 1
OF     15.999000000  -0.63000 1
OF     15.999000000  -0.63000 1
OF     15.999000000  -0.63000 1
bonds 7
harm    1     2     3698.00000   1.3230
harm    1     3     3698.00000   1.3230
harm    1     4     3698.00000   1.3230
harm    1     5     1950.00000   1.8180
harm    5     6     5331.00000   1.4370
harm    5     7     5331.00000   1.4370
harm    5     8     5331.00000   1.4370
angles 12
harm   2   1   3   781.00   107.1000
harm   2   1   4   781.00   107.1000
harm   3   1   4   781.00   107.1000
harm   2   1   5   694.00   111.7000
harm   3   1   5   694.00   111.7000
harm   4   1   5   694.00   111.7000
harm   1   5   6   870.00   102.6000
harm   1   5   7   870.00   102.6000
harm   1   5   8   870.00   102.6000
harm   6   5   7   969.00   115.3000
harm   6   5   8   969.00   115.3000
harm   7   5   8   969.00   115.3000
dihedrals 9 
cos3     6     5     1     2    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     6     5     1     3    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     6     5     1     4    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     7     5     1     2    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     7     5     1     3    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     7     5     1     4    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     8     5     1     2    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     8     5     1     3    0.000000    0.000000   1.451000   0.500000   0.500000
cos3     8     5     1     4    0.000000    0.000000   1.451000   0.500000   0.500000
finish
vdW 120
CR    CR    lj    0.29288000 3.55000000
CR    NA    lj    0.45642051 3.39669000 
CR    CW    lj    0.29288000 3.55000000
CR    HCR   lj    0.19173497 2.93104100 
CR    HCW   lj    0.19173497 2.93104100 
CR    C_a    lj    0.28438685 3.52491100 
CR    H_a    lj    0.19173497 2.97909400 
CR    C_b    lj    0.28438685 3.52491100 
CR    HC    lj    0.19173497 2.97909400 
CR    CS    lj    0.28438685 3.52491100 
CR    CT    lj    0.28438685 3.52491100 
CR    CF    lj    0.28438685 3.52491100
CR    F     lj    0.25484533 3.23612400 
CR    S     lj    0.55349117 3.55000000
CR    OF    lj    0.50728304 3.24160500  
NA    NA    lj    0.71128000 3.25000000
NA    CW    lj    0.45642051 3.39669000 
NA    HCR   lj    0.29879737 2.80446100 
NA    HCW   lj    0.29879737 2.80446100 
NA    C_a    lj    0.44318490 3.37268400 
NA    H_a    lj    0.29879737 2.85043900
NA    C_b    lj    0.44318490 3.37268400
NA    HC    lj    0.29879737 2.85043900
NA    CS    lj    0.44318490 3.37268400
NA    CT    lj    0.44318490 3.37268400
NA    CF    lj    0.44318490 3.37268400
NA    F     lj    0.39714776 3.09636900
NA    S     lj    0.86255370 3.39669000
NA    OF    lj    0.79054352 3.10161200 
CW    CW    lj    0.29288000 3.55000000
CW    HCR   lj    0.19173497 2.93104100
CW    HCW   lj    0.19173497 2.93104100
CW    C_a    lj    0.28438685 3.52491100
CW    H_a    lj    0.19173497 2.97909400
CW    C_b    lj    0.28438685 3.52491100
CW    HC    lj    0.19173497 2.97909400
CW    CS    lj    0.28438685 3.52491100
CW    CT    lj    0.28438685 3.52491100
CW    CF    lj    0.28438685 3.52491100                      
CW    F     lj    0.25484533 3.23612400                      
CW    S     lj    0.55349117 3.55000000                      
CW    OF    lj    0.50728304 3.24160500                      
HCR   HCR   lj    0.12552000 2.42000000 
HCR   HCW   lj    0.12552000 2.42000000 
HCR   C_a    lj    0.18617490 2.91032600
HCR   H_a    lj    0.12552000 2.45967500
HCR   C_b    lj    0.18617490 2.91032600
HCR   HC    lj    0.12552000 2.45967500
HCR   CS    lj    0.18617490 2.91032600
HCR   CT    lj    0.18617490 2.91032600
HCR   CF    lj    0.18617490 2.91032600                      
HCR   F     lj    0.16683543 2.67189000                      
HCR   S     lj    0.36234503 2.93104100                       
HCR   OF    lj    0.33209470 2.67641600                      
HCW   HCW   lj    0.12552000 2.42000000
HCW   C_a    lj    0.18617490 2.91032600
HCW   H_a    lj    0.12552000 2.45967500
HCW   C_b    lj    0.18617490 2.91032600
HCW   HC    lj    0.12552000 2.45967500
HCW   CS    lj    0.18617490 2.91032600
HCW   CT    lj    0.18617490 2.91032600
HCW   CF    lj    0.18617490 2.91032600                     
HCW   F     lj    0.16683543 2.67189100                     
HCW   S     lj    0.36234503 2.93104100                     
HCW   OF    lj    0.33209470 2.67641600                     
C_a    C_a    lj    0.27614000 3.50000000
C_a    H_a    lj    0.18617490 2.95804000 
C_a    C_b    lj    0.27614000 3.50000000 
C_a    HC    lj    0.18617490 2.95804000
C_a    CS    lj    0.27614000 3.50000000
C_a    CT    lj    0.27614000 3.50000000
C_a    CF    lj    0.27614000 3.50000000                       
C_a    F     lj    0.24745514 3.21325400                      
C_a    S     lj    0.53744064 3.52491100                      
C_a    OF    lj    0.49257248 3.21869500                        
H_a    H_a    lj    0.12552000 2.50000000
H_a    C_b    lj    0.18617490 2.95804000 
H_a    HC    lj    0.12552000 2.50000000
H_a    CS    lj    0.18617490 2.95804000
H_a    CT    lj    0.18617490 2.95804000
H_a    CF    lj    0.18617490 2.95804000                      
H_a    F     lj    0.16683543 2.71569500                      
H_a    S     lj    0.36234503 2.97909400                     
H_a    OF    lj    0.33209470 2.72029400                     
C_b    C_b    lj    0.27614000 3.50000000
C_b    HC    lj    0.18617490 2.95804000 
C_b    CS    lj    0.27614000 3.50000000
C_b    CT    lj    0.27614000 3.50000000
C_b    CF    lj    0.27614000 3.50000000                      
C_b    F     lj    0.24745514 3.21325400                      
C_b    S     lj    0.53744064 3.52491100                       
C_b    OF    lj    0.49257248 3.21869500                      
HC    HC    lj    0.12552000 2.50000000
HC    CS    lj    0.18617490 2.95804000 
HC    CT    lj    0.18617490 2.95804000
HC    CF    lj    0.18617490 2.95804000                      
HC    F     lj    0.16683543 2.71569500                     
HC    S     lj    0.36234503 2.97909400                     
HC    OF    lj    0.33209470 2.72029400                      
CS    CS    lj    0.27614000 3.50000000
CS    CT    lj    0.27614000 3.50000000 
CS    CF    lj    0.27614000 3.50000000                      
CS    F     lj    0.24745514 3.21325400                      
CS    S     lj    0.53744064 3.52491100                      
CS    OF    lj    0.49257248 3.21869500                      
CT    CT    lj    0.27614000 3.50000000
CT    CF    lj    0.27614000 3.50000000                     
CT    F     lj    0.24745514 3.21325400                     
CT    S     lj    0.53744064 3.52491100                      
CT    OF    lj    0.49257248 3.21869500                     
CF    CF    lj    0.27614000 3.50000000                      
CF    F     lj    0.24745514 3.21325400                      
CF    S     lj    0.53744064 3.52491100                      
CF    OF    lj    0.49257248 3.21869500                      
F     F     lj    0.22175000 2.95000000                      
F     S     lj    0.48161240 3.23612400                      
F     OF    lj    0.44140505 2.95499600                      
S     S     lj    1.04600000 3.55000000                      
S     OF    lj    0.95867484 3.24160500                      
OF    OF    lj    0.87864000 2.96000000                      
close
