For The Windows-Specific: Sed For Windows And A .bat File To Get Gaussian09 Files Working With aClimax

Provided you’ve installed Sed For Windows and know its proper path, the .bat file below should make all the modifications you need to your Gaussian09 .out files (in differently-named files at that) to get them properly loading in aClimax (see the previous post for all the details). A few simple steps:

1. Download and install Sed for Windows. Currently available at: gnuwin32.sourceforge.net/packages/sed.htm

2. Find its location on your machine. Under XP (where I’m using aClimax), this should be C:\Program Files\GnuWin32\bin

3. Copy + paste the text below into Notepad and save that as “aClimax_converter.bat” or something. NOTE: The quotes are IMPORTANT! You risk saving the file as an aClimax_converter.bat.txt file otherwise. The pause is optional. If there’s something wrong with the conversion, keeping the pause will let you see the error. If, by some miracle, your Sed is installed elsewhere, change the PATH statement below. The .aclimaxconversion_step1 file will be deleted (just there for doing sequential Sed’ing in case additional modifications are needed in the future).

PATH=C:\Program Files\GnuWin32\bin;
sed.exe "s/  Atom  AN/ Atom AN /g" %1 > %1.aclimaxconversion_step1
sed.exe "s/ Atom   / Atom/g" %1.aclimaxconversion_step1 > %1.aClimaxable.out
del %1.aclimaxconversion_step1
pause

4. If the path is right, just drag + drop your .out files onto the .bat file (with a shortcut to the .bat file, or place a copy of the file in your working directory).

5. Finally, try opening one of the .aClimaxeable.out files in aClimax and report back if you’ve any problems.

Stupid-Simple (*nix-Specific) Sed Scripts To Get (All Current) Gaussian09 Output Files Working With aClimax

The following three snippets of Gaussian output are for an optimization and normal mode analysis of simple olde methane (CH4).

...
 ******************************************
 Gaussian 03:  EM64L-G03RevE.01 11-Sep-2007
                31-Aug-2014 
 ******************************************
...
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     T                      T                      T
 Frequencies --  1356.0070              1356.0070              1356.0070
 Red. masses --     1.1789                 1.1789                 1.1789
 Frc consts  --     1.2771                 1.2771                 1.2771
 IR Inten    --    14.1122                14.1122                14.1122
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   1     0.02  -0.42   0.43    -0.34  -0.13  -0.08    -0.36  -0.23  -0.23
   2   6     0.00   0.08  -0.09     0.00   0.09   0.08     0.12   0.00   0.00
...
 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
...
...
 ******************************************
 Gaussian 09:  EM64L-G09RevA.02 11-Jun-2009
                31-Aug-2014 
 ******************************************
...
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     T                      T                      T
 Frequencies --  1356.0058              1356.0058              1356.0058
 Red. masses --     1.1789                 1.1789                 1.1789
 Frc consts  --     1.2771                 1.2771                 1.2771
 IR Inten    --    14.1123                14.1123                14.1123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1    -0.03   0.42   0.43    -0.34  -0.14   0.07    -0.36  -0.23   0.23
     2   6     0.00  -0.08  -0.10     0.01   0.10  -0.08     0.12   0.00   0.00
...
-------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  1 and mass   1.00783
...
...
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                31-Aug-2014 
 ******************************************
...
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     ?A                     ?A                     ?A
 Frequencies --   1356.0132              1356.0132              1356.0132
 Red. masses --      1.1789                 1.1789                 1.1789
 Frc consts  --      1.2771                 1.2771                 1.2771
 IR Inten    --     14.1119                14.1119                14.1119
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1     0.02   0.42   0.43     0.34  -0.14   0.08    -0.36   0.23  -0.23
     2   6     0.00  -0.08  -0.09    -0.01   0.09  -0.08     0.12   0.00   0.00
...
 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  1 and mass   1.00783
...

Two of these things are not like the other. The data’s nearly identical (and thank heavens. Unfortunately, Gaussian09 D.01 didn’t see the fully-optimized methane as belonging to the Td point group – despite all three versions being run with the same exact input file – but a rigorous re-symmetrization would have taken care of that), but there are some subtle formatting differences between all three versions (including differences between both Gaussian09 versions) that cause the venerable, all-encompassing aClimax program (developed by Timmy, the venerable, all-encompassing A. J. Ramirez-Cuesta) to throw out the following errors for all three cases when you use *.log files from a *nix (UNIX, Linux) machine.

Serious Error: A-CLIMAX has encountered an unhanded error. Please Save your data and contact support
aClimax: Quote Error Number 9
Error Loading File: Error reading data. Please check and try again.
aClimax: WARNING loaded file containing no frequencies

Problem number 1 is the existence of *nix newlines (carriage returns) in the *.log files coming off a *nix machine. Performing a conversion from *nix to DOS (for myself, using LineBreak in OSX, but tofrodos works just as well), the Gaussian03 file now opens just fine in aClimax:

File Loaded: Data Loaded Succesfully [sic].

This, unfortunately, does not improve the matter with the Gaussian09 files, which produce the following error:

Error: One of the numbers you have entered is of the wrong type.Please recheck and try again
Error Loading File: Error reading data. Please check and try again.

Given how little of the .log file aClimax actually needs to produce simulated inelastic neutron scattering (INS) spectra, I ran the methane normal mode analyses in three different Gaussian versions to determine what, in G09, was changed to make it just un-G03 enough to fail to load. With those changes figured out, I had a Perl script drafted up that would have converted everything back to the original G03 format. It was awesome. That said, after a small amount of testing to see where aClimax’s sensitivities lay, I discovered that very little of the .log file contents needed to be changed out, meaning that simple sed scripts would work just as well for those of us using our Windows boxes (or VirtualBox emulations) only for that “one stupid program” that keeps us having to log in (and, by that, I mean that we have sed already on our computers).

So, the problems between G09 and aClimax not related to carriage returns lie in two places.

1. The spacing of “Atom AN” – at the top of the eigenvector lists are the column labels, beginning with “Atom AN” – or something very close to “Atom AN” (the “|” in the boxes below mark the left edge of the output):

G03 E01 | Atom AN
G09 A02 |   Atom  AN
G09 D01 |  Atom  AN

Yes, the addition of a space or two results in a read error by aClimax. I would call this an… aggressive stringency in aClimax. That said, what did the original space in G03 versions not do that they do do in G09?

2. The spacing of “Atom N” – In the “Thermochemistry” section below the eigenvectors, atomic masses are listed as “Atom N” – or something very close to “Atom N” (again, the “|” in the boxes below mark the left edge of the output):

G03 E01 |  Atom  1
G09 A02 |    Atom     1
G09 D01 |   Atom     1

This change in spacing is also enough to cause aClimax to error out.

The Solution

A small sed script performs the necessary conversions on your *nix box (including OSX) for all .log files in a directory without issue:

#!/bin/sh

# This section converts all .log files to aClimax-friendly G03-ish format
find . -type f -name '*.log' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aClimaxable.log
rm $i.aclimaxconversion_step1
done

# This section converts all .out files to aClimax-friendly G03-ish format
find . -type f -name '*.out' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aClimaxable.out
rm $i.aclimaxconversion_step1
done

But Wait! Running G0* Jobs Under *nix? Convert To DOS Carriage Returns

The final problem halting your aClimax spectrum generation is the DOS carriage return (^M). For those running DOS-based Gaussian calculations (likely with a .out suffix), your conversion with the short script above (under *nix) likely (hopefully) worked just fine. For those running under *nix, you performed the conversion and still received the following aClimax error:

Serious Error: A-CLIMAX has encountered an unhanded error. Please Save your data and contact support
aClimax: Quote Error Number 9
Error Loading File: Error reading data. Please check and try again.
aClimax: WARNING loaded file containing no frequencies

The solution is an additional line in the sed script that will globally replace all *nix newlines with proper DOS carriage returns. The .out section remains the same.

#!/bin/sh

# This section converts all .log files to aClimax-friendly G03-ish format
find . -type f -name '*.log' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aclimaxconversion_step2
# This section converts your *nix newlines into DOS carriage returns
CR=`echo "\0015"`  # define the Carriage Return
sed -e "s/$/${CR}/g" $i.aclimaxconversion_step2 > $i.aClimaxable.log
done
# this cleans up your folder of temp files
rm *.aclimaxconversion_step1
rm *.aclimaxconversion_step2

# This section converts all .out files to aClimax-friendly G03-ish format
find . -type f -name '*.out' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aClimaxable.out
rm $i.aclimaxconversion_step1
done

Q. But what if I run the *nix-to-DOS version of the script on an already DOS-output file?

A1. The simple answer is that you’ll make your text file double-spaced (which is bad enough). aClimax will then provide the following error when you try to open it:

Error Reading File: Unexpected File End. File May be incorrect or corrupt.
Error Loading File: Error reading data. Please check and try again.

A2. I will assume that your problem is that you’re running the script in DOS to try to get your G09 to read more like G03. In this case (assuming you’re generating .out files), you’ll want to use a text editor to make the replacements described above (which is to say, that Perl script might makes it way to this page eventually. If you write a DOS .bat file or similar script for all OS’s, I’d be happy to link to it).

The Inelastic Neutron Scattering Spectrum Of Nicotinic Acid And Its Assignment By Solid-State Density Functional Theory

Accepted in Chemical Physics Letters.  What began as a reasonably straightforward inelastic neutron scattering (INS) assignment was expanded upon reviewer request to include an analysis of the potential for in-cell nicotinic acid (or niacin, depending on who you ask.   Not to be confused with this Niacin, which would be another post altogether) prototropic tautomerization (technically, one might consider this just proton migration along the chain of the nicotinic acid molecules in the solid-state, which might just be more supported as, providing the punch line early, proton migration does not seem to occur in this system), a point that was mentioned in the paper as a possibility within the crystal cell but not originally examined as part of the spectral assignment.   In the crystal cell picture shown below, tautomerization would result in proton H5 migrating to N’, yielding a chain (if it propagated down the entire one-dimensional chain of nicotinic acid molecules in the solid-state) of zwitterions (molecules with both positive and negative charges on the covalent framework).   Anyone with experience in the solid-state study of amino acids knows that zwitterions are not only stable species in the solid-state, but they can also the dominant species in the solid-state, as ionic interactions and the dipole alignment that results from the alignment of, in this case, zwitterions, can yield greater stability than the neutral species, where only hydrogen bonding and dispersions forces occur in the crystal packing arrangement.

The inelastic neutron scattering assignment by solid-state density functional theory (DFT) strongly supports that, at the 25 K temperature of the neutron experiment, the crystal cell is of the neutral, non-zwitterionic form (as shown below, which labels the possible arrangements of hydrogens in the Z=4 crystal cell).  Furthermore, despite the existence of several potentially stable proton arrangements in the crystal cell (the three additional forms shown below), the nicotinic acid crystal cell seems to prefer the neutral form even through room temperature.  Fortunately, previous studies using other spectroscopic methods seem to agree.  As has been the case for the vast majority of all of the previous INS studies, the solid-state DFT calculations were performed with DMol3 and the INS simulated spectra generated with Dr. A. J. Ramirez-Cuesta’s most excellent aClimax program.

As is often the case when a competent reviewer serves you a critical analysis of your submitted work, the final result is all the better for it.

Matthew R. Hudson, Damian G. Allis, and Bruce S. Hudson

Department of Chemistry, 1-014 Center for Science and Technology, Syracuse University, Syracuse, NY 13244-4100, USA

Keywords: nicotinic acid, niacin, vitamin B3, inelastic neutron scattering spectroscopy, solid-state density functional theory

Abstract: The 25 K inelastic neutron scattering (INS) spectrum of nicotinic acid has been measured and assigned by solid-state density functional theory (DFT). Vibrational mode energies involving the carboxylic acid proton are found to be significantly altered due to intermolecular hydrogen-bonding. There is good overall agreement between experiment and simulation in all regions of the spectrum, with identified deviations considered in detail by spectral region: phonon (25 – 300 cm-1), molecular (300 – 1600 cm-1), and high-frequency (>2000 cm-1). The relative energies, geometries, and vibrational spectra associated with hypothesized tautomerization in the solid-state have also been investigated.

www.elsevier.com/locate/cplett
en.wikipedia.org/wiki/Inelastic_neutron_scattering
en.wikipedia.org/wiki/Nicotinic_acid
en.wikipedia.org/wiki/Niacin
www.niacinb3.com
en.wikipedia.org/wiki/Tautomerization
en.wikipedia.org/wiki/Zwitterion
en.wikipedia.org/wiki/Amino_acids
en.wikipedia.org/wiki/Density_functional_theory
chemistry.syr.edu
www.syr.edu
www.isis.rl.ac.uk/MolecularSpectroscopy/aclimax/
accelrys.com/products/materials-studio/modules/dmol3.html