*  Generate ethanol and obtain vibrational potential energy function
*  from the gaussian frequencies.
*

!data required from gaussian
!1) cartesian coordinates in Input or Z-matrix orientation
!2) Force Constants in Cartesian Coordinates from the
!gaussian frequency calculation (see etoh_g92.sec).  copy
!this data to filename fort.2; charmm reads fort.2
!by default.  to obtain for Force Constants in Cartesian 
!Coordinates from gaussian98 include the following 
!command in the input deck: IOP(7/33=1)

!copy force constants in cartesian coordinates to fort.2
system "cp etoh_g92.sec fort.2"

!for definitions of normal modes see
!Pulay et al., JACS, 1979, 101:2550.

!note the use of SCALE 0.81; this scales the force
!constants by 0.81, thereby scaling the frequencies
!by 0.9

!MOLVIB does NOT conform to the CHARMM convention
!based on free format reading and the free inclusion 
!of comments.  note that the cartesian coordinates
!are free format.  

!use CAPITALs for all MOLVIB commands.

bomlev -1

MOLVIB NDI1 21 NDI2 21 NDI3 23 NATOm 9 NOTOpology
GFX
DIM     21   21   23
PRNT     0
CART     9    0                    !Z-matrix orientation
    0.000000    0.000000    0.000000 1.00800
    0.000000    0.000000    0.952600 15.99900
    1.318401    0.000000    1.540646 12.01100
    1.141375    0.000000    3.050806 12.01100
    2.106244    0.000000    3.547482 1.00800
    0.589282   -0.877254    3.363281 1.00800
    0.589282    0.877254    3.363281 1.00800
    1.866679   -0.880248    1.219244 1.00800
    1.866679    0.880248    1.219244 1.00800
IC             
1  1  2  0  0  ! 1 ho1 to o1
1  2  3  0  0  ! 2  o1 to c1
1  3  4  0  0  ! 3  c1 to c2
1  4  5  0  0  ! 4  c2 to h21
1  4  6  0  0  ! 5  c2 to h22
1  4  7  0  0  ! 6  c2 to h23
1  3  8  0  0  ! 7  c1 to h11
1  3  9  0  0  ! 8  c1 to h12
2  1  2  3  0  ! 9 ho1 to o1  to c1
2  2  3  4  0  !10  o1 to c1  to c2, gamma
2  8  3  9  0  !11 h11 to c1  to h12, alpha
2  2  3  8  0  !12  o1 to c1  to h11, beta 1
2  2  3  9  0  !13  o1 to c1  to h12, beta 2
2  4  3  8  0  !14  c2 to c1  to h11, beta 3
2  4  3  9  0  !15  c2 to c1  to h12, beta 4
2  5  4  6  0  !16 h21 to c2  to h22, alpha 1
2  5  4  7  0  !17 h21 to c2  to h23, alpha 2
2  6  4  7  0  !18 h22 to c2  to h23, alpha 3
2  3  4  5  0  !19  c1 to c2  to h21, beta 1
2  3  4  6  0  !20  c1 to c2  to h22, beta 2
2  3  4  7  0  !21  c1 to c2  to h23, beta 3
4  1  2  3  4  !22 ho1 to o1  to c1  to c2
4  2  3  4  5  !23  o1 to c1  to c2  to h21
UMAT     0    1    0           ! row normalization
  1  1     1.
  2  2     1.
  3  3     1.
  4  4     1.       4  5     1.       4  6     1.
  5  4     2.       5  5    -1.       5  6    -1.
  6  5     1.       6  6    -1.
  7  7     1.       7  8     1.
  8  7     1.       8  8    -1.
  9  9     1.
 10 11     5.      10 10     1.
 11 11     1.      11 10     5.
 12 12     1.      12 13    -1.
 12 14     1.      12 15     1.
 13 12     1.      13 13     1.
 13 14    -1.      13 15    -1.
 14 12     1.      14 13    -1.
 14 14    -1.      14 15     1.
 15 16     1.      15 17     1.      15 18     1.
 15 19    -1.      15 20    -1.      15 21    -1.
 16 16     2.      16 17    -1.      16 18    -1.
 17 17     1.      17 18    -1.
 18 19     2.      18 20    -1.      18 21    -1.
 19 20     1.      19 21    -1.
 20 22     1.
 21 23     1.
-1
FMAT     1    1    2
PED      0   10
  1  sOH
  2  sOC
  3  sCC
  4  sCH3
  5  asCH3
  6  asCH3'
  7  sCH2
  8  asCH2
  9  dHOC
 10  scCH2
 11  scOCC
 12  rCH2
 13  wCH2
 14  twCH2
 15  dCH3
 16  asdCH3
 17  asdCH3'
 18  rCH3
 19  rCH3'
 20  tOC
 21  tCC
 -1       
SCAL
 0.81
END

stop