Conversion of standardized ReadMe file for
file /./ftp/cats/J/ApJ/820/117 into FORTRAN code for reading data files line by line.
Note that special values are assigned to unknown or unspecified
numbers (also called NULL numbers);
when necessary, the coordinate components making up the right ascension
and declination are converted into floating-point numbers
representing these angles in degrees.
program load_ReadMe
C=============================================================================
C F77-compliant program generated by readme2f_1.81 (2015-09-23), on 2026-Jun-15
C=============================================================================
* This code was generated from the ReadMe file documenting a catalogue
* according to the "Standard for Documentation of Astronomical Catalogues"
* currently in use by the Astronomical Data Centers (CDS, ADC, A&A)
* (see full documentation at URL http://vizier.u-strasbg.fr/doc/catstd.htx)
* Please report problems or questions to
C=============================================================================
implicit none
* Unspecified or NULL values, generally corresponding to blank columns,
* are assigned one of the following special values:
* rNULL__ for unknown or NULL floating-point values
* iNULL__ for unknown or NULL integer values
real*4 rNULL__
integer*4 iNULL__
parameter (rNULL__=--2147483648.) ! NULL real number
parameter (iNULL__=(-2147483647-1)) ! NULL int number
integer idig ! testing NULL number
C=============================================================================
Cat. J/ApJ/820/117 Energies & IR intensities of amide polymers (Forstel+, 2016)
*================================================================================
*On the formation of amide polymers via carbonyl-amino group linkages in
*energetically processed ices of astrophysical relevance.
* Forstel M., Maksyutenko P., Jones B.M., Sun B.J., Lee H.C., Chang A.H.H.,
* Kaiser R.I.
* <Astrophys. J., 820, 117 (2016)>
* =2016ApJ...820..117F (SIMBAD/NED BibCode)
C=============================================================================
C Internal variables
integer*4 i__
c - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
C Declarations for 'table3.dat' ! Calculated minimum energy structures and energies of
the molecules under discussion
integer*4 nr__
parameter (nr__=74) ! Number of records
character*98 ar__ ! Full-size record
character*33 Mol ! Molecular identifier
character*1 f_Mol ! [e] e: Geometry optimization by MP2/cc-pVTZ
integer*4 Mass ! [30/103] Molecular mass (in u)
real*8 UB3LYP ! [-394/-114.1] B3LYP/cc-pVTZ energy with
* zero-point energy correction in hartree (1)
real*8 ZPE ! [0.023/0.091] Zero-point energy by
* B3LYP/cc-pVTZ in hartree (1)
real*8 CCSD_T ! [-393.4/-113.9] CCSD(T)/cc-pVTZ energy (1)
real*8 CCSD_T__CBS ! [-393.6/-113.9] CCSD(T)/CBS energy (1)
real*4 IP1 ! (eV) [0/10.8] Relative ionization potential by
* CCSD(T)/cc-pVTZ with B3LYP/cc-pVTZ
* zero-point energy correction
real*4 IP2 ! (eV) [0/10.9] Relative ionization potential by
* CCSD(T)/CBS with B3LYP/cc-pVTZ
* zero-point energy correction
*Note (1): The optimized geometries and harmonic frequencies of the molecules
* (and its cations) are predicted by the hybrid density functional
* B3LYP (Lee et al. 1988PhRvB..37..785L; Becke 1992JChPh..96.2155B,
* 1992JChPh..97.9173B, 1993JChPh..98.5648B) level of theory with
* the cc-pVTZ basis set. The energies of these species were refined
* employing the CCSD(T)/cc-pVTZ with B3LYP/cc-pVTZ zero-point energy
* corrections (Purvis & Bartlett 1982JChPh..76.1910P;
* Hampel et al. 1992CPL...190....1H; Knowles et al. 1993JChPh..99.5219K;
* Deegan & Knowles 1994CPL...227..321D). The energies extrapolated to
* complete basis set CCSD(T)/CBS limit were obtained from
* Zhu & Lin (2009CPL...478...11Z).
* See section 2.2 for further explanations.
c - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
C Declarations for 'table4.dat' ! Geometries underlying the calculated energies
shown in table 3
integer*4 nr__1
parameter (nr__1=772) ! Number of records
character*65 ar__1 ! Full-size record
character*33 Mol_1 ! Molecular identifier
character*1 Atom ! [CHNO] Atom identifier
real*8 X ! (0.1nm) [-3.66/3.57] The X value in Angstroms
real*8 Y ! (0.1nm) [-2.79/2.83] The Y value in Angstroms
real*8 Z ! (0.1nm) [-3.25/3.25] The Z value in Angstroms
c - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
C Declarations for 'table5.dat' ! Calculated infrared band positions and intensities
of the molecules under discussion
integer*4 nr__2
parameter (nr__2=1860) ! Number of records
character*67 ar__2 ! Full-size record
character*33 Mol_2 ! Molecular identifier
character*8 NMode ! Normal mode ({nu}_1_ to {nu}_30_)
real*8 Freq ! (cm-1) [23.3/3718.5] Frequency
real*8 IRInt ! [0/27947.5] Infrared intensity
C=============================================================================
C Loading file 'table3.dat' ! Calculated minimum energy structures and energies of
* the molecules under discussion
C Format for file interpretation
1 format(
+ A33,1X,A1,1X,I3,1X,F11.6,1X,F8.6,1X,F12.7,1X,F12.7,1X,F5.2,1X,
+ F5.2)
C Effective file loading
open(unit=1,status='old',file=
+'table3.dat')
write(6,*) '....Loading file: table3.dat'
do i__=1,74
read(1,'(A98)')ar__
read(ar__,1)
+ Mol,f_Mol,Mass,UB3LYP,ZPE,CCSD_T,CCSD_T__CBS,IP1,IP2
c ..............Just test output...........
write(6,1)
+ Mol,f_Mol,Mass,UB3LYP,ZPE,CCSD_T,CCSD_T__CBS,IP1,IP2
c .......End.of.Just test output...........
end do
close(1)
C=============================================================================
C Loading file 'table4.dat' ! Geometries underlying the calculated energies
* shown in table 3
C Format for file interpretation
2 format(A33,1X,A1,1X,F9.6,1X,F9.6,1X,F9.6)
C Effective file loading
open(unit=1,status='old',file=
+'table4.dat')
write(6,*) '....Loading file: table4.dat'
do i__=1,772
read(1,'(A65)')ar__1
read(ar__1,2)Mol_1,Atom,X,Y,Z
c ..............Just test output...........
write(6,2)Mol_1,Atom,X,Y,Z
c .......End.of.Just test output...........
end do
close(1)
C=============================================================================
C Loading file 'table5.dat' ! Calculated infrared band positions and intensities
* of the molecules under discussion
C Format for file interpretation
3 format(A33,1X,A8,1X,F11.6,1X,F12.6)
C Effective file loading
open(unit=1,status='old',file=
+'table5.dat')
write(6,*) '....Loading file: table5.dat'
do i__=1,1860
read(1,'(A67)')ar__2
read(ar__2,3)Mol_2,NMode,Freq,IRInt
c ..............Just test output...........
write(6,3)Mol_2,NMode,Freq,IRInt
c .......End.of.Just test output...........
end do
close(1)
C=============================================================================
stop
end