Title of the job
FNMV
Important Comment: The number of lines in the input file, and the
*exact* typography for text input needs to be *rigorously* followed !!!!!!!!!
Temperatures (Next two lines: "List", or "Interval", then no of temps.)
List
1
Values (If "Interval", give start and finish temp.)
TEMPV
Pressure (in atm or bar - if given in atm, enter as a negative number. -1 is the G09 default)
PRV
Calculated properties of the species (e.g. from Gaussian output)
Electronic Energy
ELENV
Nature of species (Atom = 0, Linear = 1, or General = 3)
3
Rotational factor (symmetry factor)
ROTFACTV
Electronic degeneracy (multiplicity)
MULTIV
Molecular Weight (amu)
MOLWEIV
Moments of Inertia (in amu x au2; none for Atom, 1 for Linear, 3 for General)
MOMINV
Vibrational Frequencies (first line: number; then freqs. in cm-1)
VIBFREQV
produced from your desired output, this
Code:
awk '
# parse form file, fill in values found in data file
# do this first so we don''t overwrite values by accident should a pattern fit
/FNMV/ {print FNMV; next}
/TEMPV/ {print TEMPV; next}
/PRV/ {print PRV; next}
/ELENV/ {print ELENV; next}
/ROTFACTV/ {print ROTFACTV; next}
/MULTIV/ {print MULTIV; next}
/MOLWEIV/ {print MOLWEIV; next}
/MOMINV/ {for (i=1; i<=3; i++) print MOMINV[i]; next}
/VIBFREQV/ {print 3 * FC
for (i=3; i<=5; i++) for (j=1; j<=FC; j++) print FR[j,i]
next}
FNR != NR {print; next}
# parse data file, save relevant fields
NR==1 {FNMV=FILENAME
gsub (/^.*\/|\..*$/, "", FNMV)
}
/SCF Done:/ {ELENV = $5}
/Molecular mass/ {MOLWEIV = $(NF-1)}
/ Temp.*Kelvin/ {TEMPV = $2}
/Kelvin.*Pressure/ {PRV = ($NF=="Atm."?"-":"") $(NF-1)}
/Multiplicity/ {MULTIV = $NF "."}
/Rotational.*ber/ {ROTFACTV = $NF}
/Frequencies --/ {FC++;for (i=3; i<=5; i++) FR[FC,i]=$i}
/Eigenvalues -- / {gsub (/\.[0-9][0-9][0-9][0-9][0-9]/,"& ")
for (i=1; i<=3; i++) MOMINV[i] = $(i+2)
}
' /tmp/feco4_s.log.txt templform
will yield (pretty close to what you requested?):
Code:
Title of the job
feco4_s
Important Comment: The number of lines in the input file, and the
*exact* typography for text input needs to be *rigorously* followed !!!!!!!!!
Temperatures (Next two lines: "List", or "Interval", then no of temps.)
List
1
Values (If "Interval", give start and finish temp.)
298.150
Pressure (in atm or bar - if given in atm, enter as a negative number. -1 is the G09 default)
-1.00000
Calculated properties of the species (e.g. from Gaussian output)
Electronic Energy
-1715.82310939
Nature of species (Atom = 0, Linear = 1, or General = 3)
3
Rotational factor (symmetry factor)
2.
Electronic degeneracy (multiplicity)
1.
Molecular Weight (amu)
167.91460
Moments of Inertia (in amu x au2; none for Atom, 1 for Linear, 3 for General)
1284.73849
1536.05333
2170.19761
Vibrational Frequencies (first line: number; then freqs. in cm-1)
21
45.7886
96.4952
353.2741
427.8395
499.7992
640.4272
2062.0748
66.7894
96.9991
363.5129
430.9072
537.9941
640.7995
2062.6585
79.7836
335.4020
422.7705
448.4787
595.3209
2042.2981
2151.4066
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