 RESP-C2 project. RESP input generated by R.E.D.
 &cntrl
  ioutopt=1, iqopt=1, nmol=40, ihfree=1, irstrnt=1, qwt= 0.0100 
 &end 
  1.0
 Alpha-Methyl-Glucose 
    0   27          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Alpha-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Beta-Methyl-Glucose 
    0   27
    6    0                      1
    1    0                      2
    8    0                      3
    6    0                      4
    1    0                      5
    8    0                      6
    1    0                      7
    6    0                      8
    1    0                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    8    0                     14
    1    0                     15
    6    0                     16
    1    0                     17
    8    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    8    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Heptan-1-ol 
    0   24          Column not used by RESP (Added by R.E.D. for information)
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    1    0                     24

  1.0
 Heptan-1-ol 
    0   24
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    1    0                     24

  1.0
 Heptan-1-ol 
    0   24
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    1    0                     24

  1.0
 Heptan-1-ol 
    0   24
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    1    0                     24

  1.0
 Octan-1-ol 
    0   27          Column not used by RESP (Added by R.E.D. for information)
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Octan-1-ol 
    0   27
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Octan-1-ol 
    0   27
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Octan-1-ol 
    0   27
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    1    0                     27

  1.0
 Nonan-1-ol 
    0   30          Column not used by RESP (Added by R.E.D. for information)
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    1    0                     30

  1.0
 Nonan-1-ol 
    0   30
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    1    0                     30

  1.0
 Nonan-1-ol 
    0   30
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    1    0                     30

  1.0
 Nonan-1-ol 
    0   30
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    1    0                     30

  1.0
 Decan-1-ol 
    0   33          Column not used by RESP (Added by R.E.D. for information)
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    1    0                     33

  1.0
 Decan-1-ol 
    0   33
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    1    0                     33

  1.0
 Decan-1-ol 
    0   33
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    1    0                     33

  1.0
 Decan-1-ol 
    0   33
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    1    0                     33

  1.0
 Undecan-1-ol 
    0   36          Column not used by RESP (Added by R.E.D. for information)
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    1    0                     36

  1.0
 Undecan-1-ol 
    0   36
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    1    0                     36

  1.0
 Undecan-1-ol 
    0   36
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    1    0                     36

  1.0
 Undecan-1-ol 
    0   36
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    1    0                     36

  1.0
 Dodecan-1-ol 
    0   39          Column not used by RESP (Added by R.E.D. for information)
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    6    0                     36
    1    0                     37
    1    0                     38
    1    0                     39

  1.0
 Dodecan-1-ol 
    0   39
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    6    0                     36
    1    0                     37
    1    0                     38
    1    0                     39

  1.0
 Dodecan-1-ol 
    0   39
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    6    0                     36
    1    0                     37
    1    0                     38
    1    0                     39

  1.0
 Dodecan-1-ol 
    0   39
    8    0                      1
    1    0                      2
    6    0                      3
    1    0                      4
    1    0                      5
    6    0                      6
    1    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    1    0                     17
    6    0                     18
    1    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    1    0                     29
    6    0                     30
    1    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    1    0                     35
    6    0                     36
    1    0                     37
    1    0                     38
    1    0                     39
                    Intra and/or inter-molecular charge constraints for atom or group of atoms
    1  0.000000
    1    2
    1  0.000000
    1    5
    1  0.000000
    1    9
    1  0.000000
    1   13
    1  0.000000
    1   17
    1  0.000000
    1   20
    1  0.000000
    1   21
    1  0.000000
    9    2
    1  0.000000
    9    5
    1  0.000000
    9    9
    1  0.000000
    9   13
    1  0.000000
    9   17
    1  0.000000
    9   20
    1  0.000000
    9   21
    1  0.000000
   17    4
    1  0.000000
   17    5
    1  0.000000
   17    7
    1  0.000000
   17    8
    1  0.000000
   17   10
    1  0.000000
   17   11
    1  0.000000
   17   13
    1  0.000000
   17   14
    1  0.000000
   17   16
    1  0.000000
   17   17
    1  0.000000
   17   19
    1  0.000000
   17   20
    1  0.000000
   17   22
    1  0.000000
   17   23
    1  0.000000
   17   24
    1  0.000000
   21    4
    1  0.000000
   21    5
    1  0.000000
   21    7
    1  0.000000
   21    8
    1  0.000000
   21   10
    1  0.000000
   21   11
    1  0.000000
   21   13
    1  0.000000
   21   14
    1  0.000000
   21   16
    1  0.000000
   21   17
    1  0.000000
   21   19
    1  0.000000
   21   20
    1  0.000000
   21   22
    1  0.000000
   21   23
    1  0.000000
   21   25
    1  0.000000
   21   26
    1  0.000000
   21   27
    1  0.000000
   25    4
    1  0.000000
   25    5
    1  0.000000
   25    7
    1  0.000000
   25    8
    1  0.000000
   25   10
    1  0.000000
   25   11
    1  0.000000
   25   13
    1  0.000000
   25   14
    1  0.000000
   25   16
    1  0.000000
   25   17
    1  0.000000
   25   19
    1  0.000000
   25   20
    1  0.000000
   25   22
    1  0.000000
   25   23
    1  0.000000
   25   25
    1  0.000000
   25   26
    1  0.000000
   25   28
    1  0.000000
   25   29
    1  0.000000
   25   30
    1  0.000000
   29    4
    1  0.000000
   29    5
    1  0.000000
   29    7
    1  0.000000
   29    8
    1  0.000000
   29   10
    1  0.000000
   29   11
    1  0.000000
   29   13
    1  0.000000
   29   14
    1  0.000000
   29   16
    1  0.000000
   29   17
    1  0.000000
   29   19
    1  0.000000
   29   20
    1  0.000000
   29   22
    1  0.000000
   29   23
    1  0.000000
   29   25
    1  0.000000
   29   26
    1  0.000000
   29   28
    1  0.000000
   29   29
    1  0.000000
   29   31
    1  0.000000
   29   32
    1  0.000000
   29   33
    1  0.000000
   33    4
    1  0.000000
   33    5
    1  0.000000
   33    7
    1  0.000000
   33    8
    1  0.000000
   33   10
    1  0.000000
   33   11
    1  0.000000
   33   13
    1  0.000000
   33   14
    1  0.000000
   33   16
    1  0.000000
   33   17
    1  0.000000
   33   19
    1  0.000000
   33   20
    1  0.000000
   33   22
    1  0.000000
   33   23
    1  0.000000
   33   25
    1  0.000000
   33   26
    1  0.000000
   33   28
    1  0.000000
   33   29
    1  0.000000
   33   31
    1  0.000000
   33   32
    1  0.000000
   33   34
    1  0.000000
   33   35
    1  0.000000
   33   36
    1  0.000000
   37    4
    1  0.000000
   37    5
    1  0.000000
   37    7
    1  0.000000
   37    8
    1  0.000000
   37   10
    1  0.000000
   37   11
    1  0.000000
   37   13
    1  0.000000
   37   14
    1  0.000000
   37   16
    1  0.000000
   37   17
    1  0.000000
   37   19
    1  0.000000
   37   20
    1  0.000000
   37   22
    1  0.000000
   37   23
    1  0.000000
   37   25
    1  0.000000
   37   26
    1  0.000000
   37   28
    1  0.000000
   37   29
    1  0.000000
   37   31
    1  0.000000
   37   32
    1  0.000000
   37   34
    1  0.000000
   37   35
    1  0.000000
   37   37
    1  0.000000
   37   38
    1  0.000000
   37   39
    6  0.000000
    1   24    1   25    1   26    1   27    9   14    9   15
    6  0.000000
    1   14    1   15    9   24    9   25    9   26    9   27
    6  0.000000
    1   24    1   25    1   26    1   27   17    1   17    2
    6  0.000000
    1   24    1   25    1   26    1   27   21    1   21    2
    6  0.000000
    1   24    1   25    1   26    1   27   25    1   25    2
    6  0.000000
    1   24    1   25    1   26    1   27   29    1   29    2
    6  0.000000
    1   24    1   25    1   26    1   27   33    1   33    2
    6  0.000000
    1   24    1   25    1   26    1   27   37    1   37    2
    6  0.000000
    9   24    9   25    9   26    9   27   17    1   17    2
    6  0.000000
    9   24    9   25    9   26    9   27   21    1   21    2
    6  0.000000
    9   24    9   25    9   26    9   27   25    1   25    2
    6  0.000000
    9   24    9   25    9   26    9   27   29    1   29    2
    6  0.000000
    9   24    9   25    9   26    9   27   33    1   33    2
    6  0.000000
    9   24    9   25    9   26    9   27   37    1   37    2
                    Inter-'molecular' charge equivalencing (i. e. for different orientations or conformations)
    8
    1    1    2    1    3    1    4    1    5    1    6    1    7    1    8    1
    8
    1    2    2    2    3    2    4    2    5    2    6    2    7    2    8    2
    8
    1    3    2    3    3    3    4    3    5    3    6    3    7    3    8    3
    8
    1    4    2    4    3    4    4    4    5    4    6    4    7    4    8    4
    8
    1    5    2    5    3    5    4    5    5    5    6    5    7    5    8    5
    8
    1    6    2    6    3    6    4    6    5    6    6    6    7    6    8    6
    8
    1    7    2    7    3    7    4    7    5    7    6    7    7    7    8    7
    8
    1    8    2    8    3    8    4    8    5    8    6    8    7    8    8    8
    8
    1    9    2    9    3    9    4    9    5    9    6    9    7    9    8    9
    8
    1   10    2   10    3   10    4   10    5   10    6   10    7   10    8   10
    8
    1   11    2   11    3   11    4   11    5   11    6   11    7   11    8   11
    8
    1   12    2   12    3   12    4   12    5   12    6   12    7   12    8   12
    8
    1   13    2   13    3   13    4   13    5   13    6   13    7   13    8   13
    8
    1   14    2   14    3   14    4   14    5   14    6   14    7   14    8   14
    8
    1   15    2   15    3   15    4   15    5   15    6   15    7   15    8   15
    8
    1   16    2   16    3   16    4   16    5   16    6   16    7   16    8   16
    8
    1   17    2   17    3   17    4   17    5   17    6   17    7   17    8   17
    8
    1   18    2   18    3   18    4   18    5   18    6   18    7   18    8   18
    8
    1   19    2   19    3   19    4   19    5   19    6   19    7   19    8   19
    8
    1   20    2   20    3   20    4   20    5   20    6   20    7   20    8   20
    8
    1   21    2   21    3   21    4   21    5   21    6   21    7   21    8   21
    8
    1   22    2   22    3   22    4   22    5   22    6   22    7   22    8   22
    8
    1   23    2   23    3   23    4   23    5   23    6   23    7   23    8   23
    8
    1   24    2   24    3   24    4   24    5   24    6   24    7   24    8   24
    8
    1   25    2   25    3   25    4   25    5   25    6   25    7   25    8   25
    8
    1   26    2   26    3   26    4   26    5   26    6   26    7   26    8   26
    8
    1   27    2   27    3   27    4   27    5   27    6   27    7   27    8   27
    8
    9    1   10    1   11    1   12    1   13    1   14    1   15    1   16    1
    8
    9    2   10    2   11    2   12    2   13    2   14    2   15    2   16    2
    8
    9    3   10    3   11    3   12    3   13    3   14    3   15    3   16    3
    8
    9    4   10    4   11    4   12    4   13    4   14    4   15    4   16    4
    8
    9    5   10    5   11    5   12    5   13    5   14    5   15    5   16    5
    8
    9    6   10    6   11    6   12    6   13    6   14    6   15    6   16    6
    8
    9    7   10    7   11    7   12    7   13    7   14    7   15    7   16    7
    8
    9    8   10    8   11    8   12    8   13    8   14    8   15    8   16    8
    8
    9    9   10    9   11    9   12    9   13    9   14    9   15    9   16    9
    8
    9   10   10   10   11   10   12   10   13   10   14   10   15   10   16   10
    8
    9   11   10   11   11   11   12   11   13   11   14   11   15   11   16   11
    8
    9   12   10   12   11   12   12   12   13   12   14   12   15   12   16   12
    8
    9   13   10   13   11   13   12   13   13   13   14   13   15   13   16   13
    8
    9   14   10   14   11   14   12   14   13   14   14   14   15   14   16   14
    8
    9   15   10   15   11   15   12   15   13   15   14   15   15   15   16   15
    8
    9   16   10   16   11   16   12   16   13   16   14   16   15   16   16   16
    8
    9   17   10   17   11   17   12   17   13   17   14   17   15   17   16   17
    8
    9   18   10   18   11   18   12   18   13   18   14   18   15   18   16   18
    8
    9   19   10   19   11   19   12   19   13   19   14   19   15   19   16   19
    8
    9   20   10   20   11   20   12   20   13   20   14   20   15   20   16   20
    8
    9   21   10   21   11   21   12   21   13   21   14   21   15   21   16   21
    8
    9   22   10   22   11   22   12   22   13   22   14   22   15   22   16   22
    8
    9   23   10   23   11   23   12   23   13   23   14   23   15   23   16   23
    8
    9   24   10   24   11   24   12   24   13   24   14   24   15   24   16   24
    8
    9   25   10   25   11   25   12   25   13   25   14   25   15   25   16   25
    8
    9   26   10   26   11   26   12   26   13   26   14   26   15   26   16   26
    8
    9   27   10   27   11   27   12   27   13   27   14   27   15   27   16   27
    4
   17    1   18    1   19    1   20    1
    4
   17    2   18    2   19    2   20    2
    4
   17    3   18    3   19    3   20    3
    4
   17    4   18    4   19    4   20    4
    4
   17    5   18    5   19    5   20    5
    4
   17    6   18    6   19    6   20    6
    4
   17    7   18    7   19    7   20    7
    4
   17    8   18    8   19    8   20    8
    4
   17    9   18    9   19    9   20    9
    4
   17   10   18   10   19   10   20   10
    4
   17   11   18   11   19   11   20   11
    4
   17   12   18   12   19   12   20   12
    4
   17   13   18   13   19   13   20   13
    4
   17   14   18   14   19   14   20   14
    4
   17   15   18   15   19   15   20   15
    4
   17   16   18   16   19   16   20   16
    4
   17   17   18   17   19   17   20   17
    4
   17   18   18   18   19   18   20   18
    4
   17   19   18   19   19   19   20   19
    4
   17   20   18   20   19   20   20   20
    4
   17   21   18   21   19   21   20   21
    4
   17   22   18   22   19   22   20   22
    4
   17   23   18   23   19   23   20   23
    4
   17   24   18   24   19   24   20   24
    4
   21    1   22    1   23    1   24    1
    4
   21    2   22    2   23    2   24    2
    4
   21    3   22    3   23    3   24    3
    4
   21    4   22    4   23    4   24    4
    4
   21    5   22    5   23    5   24    5
    4
   21    6   22    6   23    6   24    6
    4
   21    7   22    7   23    7   24    7
    4
   21    8   22    8   23    8   24    8
    4
   21    9   22    9   23    9   24    9
    4
   21   10   22   10   23   10   24   10
    4
   21   11   22   11   23   11   24   11
    4
   21   12   22   12   23   12   24   12
    4
   21   13   22   13   23   13   24   13
    4
   21   14   22   14   23   14   24   14
    4
   21   15   22   15   23   15   24   15
    4
   21   16   22   16   23   16   24   16
    4
   21   17   22   17   23   17   24   17
    4
   21   18   22   18   23   18   24   18
    4
   21   19   22   19   23   19   24   19
    4
   21   20   22   20   23   20   24   20
    4
   21   21   22   21   23   21   24   21
    4
   21   22   22   22   23   22   24   22
    4
   21   23   22   23   23   23   24   23
    4
   21   24   22   24   23   24   24   24
    4
   21   25   22   25   23   25   24   25
    4
   21   26   22   26   23   26   24   26
    4
   21   27   22   27   23   27   24   27
    4
   25    1   26    1   27    1   28    1
    4
   25    2   26    2   27    2   28    2
    4
   25    3   26    3   27    3   28    3
    4
   25    4   26    4   27    4   28    4
    4
   25    5   26    5   27    5   28    5
    4
   25    6   26    6   27    6   28    6
    4
   25    7   26    7   27    7   28    7
    4
   25    8   26    8   27    8   28    8
    4
   25    9   26    9   27    9   28    9
    4
   25   10   26   10   27   10   28   10
    4
   25   11   26   11   27   11   28   11
    4
   25   12   26   12   27   12   28   12
    4
   25   13   26   13   27   13   28   13
    4
   25   14   26   14   27   14   28   14
    4
   25   15   26   15   27   15   28   15
    4
   25   16   26   16   27   16   28   16
    4
   25   17   26   17   27   17   28   17
    4
   25   18   26   18   27   18   28   18
    4
   25   19   26   19   27   19   28   19
    4
   25   20   26   20   27   20   28   20
    4
   25   21   26   21   27   21   28   21
    4
   25   22   26   22   27   22   28   22
    4
   25   23   26   23   27   23   28   23
    4
   25   24   26   24   27   24   28   24
    4
   25   25   26   25   27   25   28   25
    4
   25   26   26   26   27   26   28   26
    4
   25   27   26   27   27   27   28   27
    4
   25   28   26   28   27   28   28   28
    4
   25   29   26   29   27   29   28   29
    4
   25   30   26   30   27   30   28   30
    4
   29    1   30    1   31    1   32    1
    4
   29    2   30    2   31    2   32    2
    4
   29    3   30    3   31    3   32    3
    4
   29    4   30    4   31    4   32    4
    4
   29    5   30    5   31    5   32    5
    4
   29    6   30    6   31    6   32    6
    4
   29    7   30    7   31    7   32    7
    4
   29    8   30    8   31    8   32    8
    4
   29    9   30    9   31    9   32    9
    4
   29   10   30   10   31   10   32   10
    4
   29   11   30   11   31   11   32   11
    4
   29   12   30   12   31   12   32   12
    4
   29   13   30   13   31   13   32   13
    4
   29   14   30   14   31   14   32   14
    4
   29   15   30   15   31   15   32   15
    4
   29   16   30   16   31   16   32   16
    4
   29   17   30   17   31   17   32   17
    4
   29   18   30   18   31   18   32   18
    4
   29   19   30   19   31   19   32   19
    4
   29   20   30   20   31   20   32   20
    4
   29   21   30   21   31   21   32   21
    4
   29   22   30   22   31   22   32   22
    4
   29   23   30   23   31   23   32   23
    4
   29   24   30   24   31   24   32   24
    4
   29   25   30   25   31   25   32   25
    4
   29   26   30   26   31   26   32   26
    4
   29   27   30   27   31   27   32   27
    4
   29   28   30   28   31   28   32   28
    4
   29   29   30   29   31   29   32   29
    4
   29   30   30   30   31   30   32   30
    4
   29   31   30   31   31   31   32   31
    4
   29   32   30   32   31   32   32   32
    4
   29   33   30   33   31   33   32   33
    4
   33    1   34    1   35    1   36    1
    4
   33    2   34    2   35    2   36    2
    4
   33    3   34    3   35    3   36    3
    4
   33    4   34    4   35    4   36    4
    4
   33    5   34    5   35    5   36    5
    4
   33    6   34    6   35    6   36    6
    4
   33    7   34    7   35    7   36    7
    4
   33    8   34    8   35    8   36    8
    4
   33    9   34    9   35    9   36    9
    4
   33   10   34   10   35   10   36   10
    4
   33   11   34   11   35   11   36   11
    4
   33   12   34   12   35   12   36   12
    4
   33   13   34   13   35   13   36   13
    4
   33   14   34   14   35   14   36   14
    4
   33   15   34   15   35   15   36   15
    4
   33   16   34   16   35   16   36   16
    4
   33   17   34   17   35   17   36   17
    4
   33   18   34   18   35   18   36   18
    4
   33   19   34   19   35   19   36   19
    4
   33   20   34   20   35   20   36   20
    4
   33   21   34   21   35   21   36   21
    4
   33   22   34   22   35   22   36   22
    4
   33   23   34   23   35   23   36   23
    4
   33   24   34   24   35   24   36   24
    4
   33   25   34   25   35   25   36   25
    4
   33   26   34   26   35   26   36   26
    4
   33   27   34   27   35   27   36   27
    4
   33   28   34   28   35   28   36   28
    4
   33   29   34   29   35   29   36   29
    4
   33   30   34   30   35   30   36   30
    4
   33   31   34   31   35   31   36   31
    4
   33   32   34   32   35   32   36   32
    4
   33   33   34   33   35   33   36   33
    4
   33   34   34   34   35   34   36   34
    4
   33   35   34   35   35   35   36   35
    4
   33   36   34   36   35   36   36   36
    4
   37    1   38    1   39    1   40    1
    4
   37    2   38    2   39    2   40    2
    4
   37    3   38    3   39    3   40    3
    4
   37    4   38    4   39    4   40    4
    4
   37    5   38    5   39    5   40    5
    4
   37    6   38    6   39    6   40    6
    4
   37    7   38    7   39    7   40    7
    4
   37    8   38    8   39    8   40    8
    4
   37    9   38    9   39    9   40    9
    4
   37   10   38   10   39   10   40   10
    4
   37   11   38   11   39   11   40   11
    4
   37   12   38   12   39   12   40   12
    4
   37   13   38   13   39   13   40   13
    4
   37   14   38   14   39   14   40   14
    4
   37   15   38   15   39   15   40   15
    4
   37   16   38   16   39   16   40   16
    4
   37   17   38   17   39   17   40   17
    4
   37   18   38   18   39   18   40   18
    4
   37   19   38   19   39   19   40   19
    4
   37   20   38   20   39   20   40   20
    4
   37   21   38   21   39   21   40   21
    4
   37   22   38   22   39   22   40   22
    4
   37   23   38   23   39   23   40   23
    4
   37   24   38   24   39   24   40   24
    4
   37   25   38   25   39   25   40   25
    4
   37   26   38   26   39   26   40   26
    4
   37   27   38   27   39   27   40   27
    4
   37   28   38   28   39   28   40   28
    4
   37   29   38   29   39   29   40   29
    4
   37   30   38   30   39   30   40   30
    4
   37   31   38   31   39   31   40   31
    4
   37   32   38   32   39   32   40   32
    4
   37   33   38   33   39   33   40   33
    4
   37   34   38   34   39   34   40   34
    4
   37   35   38   35   39   35   40   35
    4
   37   36   38   36   39   36   40   36
    4
   37   37   38   37   39   37   40   37
    4
   37   38   38   38   39   38   40   38
    4
   37   39   38   39   39   39   40   39






