 RESP-A1A project. RESP input generated by R.E.D.
 &cntrl
  ioutopt=1, iqopt=1, nmol=20, ihfree=1, irstrnt=1, qwt= 0.0005 
 &end 
  1.0
 beta-naphtalene-alanine 
    0   38          Column not used by RESP (Added by R.E.D. for information)
    1    0                      1
    6    0                      2
    1    0                      3
    1    0                      4
    6    0                      5
    8    0                      6
    7    0                      7
    1    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    1    0                     13
    6    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    6    0                     19
    1    0                     20
    6    0                     21
    1    0                     22
    6    0                     23
    1    0                     24
    6    0                     25
    1    0                     26
    6    0                     27
    1    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    8    0                     32
    7    0                     33
    1    0                     34
    6    0                     35
    1    0                     36
    1    0                     37
    1    0                     38

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

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

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

  1.0
 Methylammonium 
    1    8          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    7    0                      5
    1    0                      6
    1    6                      7
    1    6                      8

  1.0
 Methylammonium 
    1    8
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    7    0                      5
    1    0                      6
    1    6                      7
    1    6                      8

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

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

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

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

  1.0
 Acetate 
   -1    7          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    6    0                      5
    8    0                      6
    8    6                      7

  1.0
 Acetate 
   -1    7
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    6    0                      5
    8    0                      6
    8    6                      7

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

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

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

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

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

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

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

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






