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

September 1st, 2014

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).

Remembering The Godfather Of Solar Astronomy, Robert “Barlow Bob” Godfrey

June 20th, 2014

As appeared on the CNY Observers & Observing website on 20 June 2014:

The field of amateur astronomy hosts many different personalities. Some love to know anything and everything about astronomy equipment. Some prefer the study of astronomy through the ages. Some enjoy the banter around a large scope with others at midnight. Some enjoy the quiet solitude of a small dome or open field. Still others enjoy setting their equipment up in the middle of the chaos of a large group of people to show them the sights. Some take their love of outreach well past the observing field, taking it upon themselves to educate others by taking what they know (or don’t yet know) and making it accessible to the larger audience of amateurs and non-observers alike.

Amateur astronomy has seen a few key players pass this year, starting with John Dobson this past January and the noted comet hunter Bill Bradfield just a week ago. Both are noteworthy in their passing in that, amongst a large, large number of astro-hobbyists, their names are held in higher esteem because of their unique contributions to amateur astronomy. In the case of Bill Bradfield, he singly was responsible for finding 18 comets that bear his name, making him responsible for helping map part of the contents of our own Solar System from his home in Australia (reportedly taking 3500 hours to do so). In the case of John Dobson, he not only synthesized many great ideas in scope building with his own to produce the class of telescope that bears his name, but he also made it part of his life’s work to bring the distant heavens to anyone and everyone through his founding of what we call today “sidewalk astronomy.”

2014june20_barlowbob_5_small

Barlow Bob at the center of the 2014 NEAF Solar Star Party. Click for a larger view.

The CNY amateur astronomy community learned of the passing of Barlow Bob on June 13th through an email from Chuck Higgins of MVAS. I suspect most people in the community didn’t even know his real name was Robert Godfrey until the announcement of his passing. The announcement of his passing had much farther to go, as the list of people and clubs that Barlow Bob had made better through his own outreach is as large as his many contributions to solar astronomy. For the record, below is a snippet of his contributions to the CNY astronomy community generally and to me specifically.

The Postman And Telephone Operator of Northeast Astronomy

I have a decent handle on all of the astronomy clubs in the Northeast thanks to Barlow Bob’s habit of forwarding newsletters and email announcements around to his email list. Those who’ve not edited a club newsletter do not know how much this simple gesture was appreciated! In my 2008 reboot of the Syracuse Astronomical Society newsletter the Astronomical Chronicle, the biggest problem facing its monthly continuation was new content. Not only did Barlow Bob provide a steady stream of articles for “Barlow Bob’s Corner,” but I learned about several free sources of space science news from these other newsletters (the NASA News Feed and the NASA Space Place being chief among them – still sources of news and updates freely available to all). He saved myself, and the SAS, several months of organizing content and finding relevant material. Those newsletters remain available in PDF format on the SAS website, many peppered with varied hot topics in solar astronomy that Barlow Bob chose to write about for “Barlow Bob’s Corner.”

As part of his aggregative exploits, amateur astronomers in his email loop were also treated to a yearly events calendar of nearly all of the East Coast star parties and special events. His and Chuck Higgins’ 2014 Events Calendar makes up the majority of the non-celestial phenomena listed in CNYO’s current calendar.

I also had the pleasure of being one of the recipients of his many (many!) phone calls as a regular of his “astro-rounds” call list, during which I learned early on to have a pen and paper ready for all of the companies to check out and solar projects to search for. Barlow Bob loved being on the edge of solar observing technology, both in pure observational astronomy and in solar spectroscopy (his Solar Spectroscopy History article is among the most concise stories of the history of the field). A number of his voice messages lasted little more than 15 seconds, but provided enough detail for a requisite google search and email exchange after.

“You keep writing them, I’ll keep publishing them.”

Barlow Bob was, by all metrics, a prolific writer on the topic of solar astronomy. My Barlow Bob CD contains at least 50 full articles along with pictures, equipment reviews, and society newsletters including his articles. Barlow Bob took great pleasure equally in his own understanding some aspect of solar astronomy and his committing that understanding to keyboard and computer screen for others. While many amateur astronomers delight in knowing something well enough to be able to talk about it with authority, precious few in the community actually take the next step and distill all they know into something others far beyond their immediate sphere can appreciate. Even those who’ve never been to NEAF likely knew of Barlow Bob through his writings. Along with his founding of the NEAF Solar Star Party, his many articles will serve as his lasting contribution to the field. We will continue to include Barlow Bob’s articles on the CNYO website and we hope that other societies will consider doing the same. Some of those articles are available on his dedicated webpage at NEAF Solar, http://www.neafsolar.com/barlowbob.html.

The Bob-o-Scope Comes To Syracuse

2014june20_barlowbob_3_small

Barlow Bob and “the works” at Darling Hill Observatory. Click for a larger view.

While Syracuse only managed to have one solar session hosted by Barlow Bob, that one session provided a number of lasting memories. After a few months of planning around available weekends and Barlow Bob’s own vacation schedule, we finally settled on the early afternoon of 30 July 2011 for a solar session (with a lecture by CNY’s own Bob Piekiel to follow that evening, making for one of the better amateur astronomy weekends in Syracuse) at Darling Hill Observatory, home of the Syracuse Astronomical Society.

2014june20_barlowbob_1_small

Very likely him at Darling Hill Observatory. Click for a larger view.

Our initial plan was for an 11 a.m. set-up and a noon to 3-ish observing session. Saturday morning started a bit earlier than I expected with a phone call at 9:30 a.m. – Barlow Bob, ever ready to be out and about on a clear day, was outside the locked front gate of Darling Hill Observatory. A frantic prep and drive out later, Barlow Bob and I set up and placed his many scopes on the observing grounds to the delight of about 30 attendees. I myself took one look through the Bob-o-Scope and began calling people, telling them “you have to come and see this.” A full day of observing in, Barlow Bob didn’t end up leaving Darling Hill until just before 5 p.m. The hour we took to leisurely pack his station wagon with all of his gear was full of shop talk, people and equipment to be made aware of, and plans on a similar event at some point in the future. That hang and the view through his Bob-o-Scope are two of my favorite memories during my tenure as SAS president.

Barlow Bob and a spectroscopy mini-lecture at Darling Hill Observatory, 30 July 2011.

The Sun, being the excellent, usually accessible target that it is, is ideal for hosting impromptu observing sessions at most any location. Members of CNYO now do as a small group (and with cheaper equipment) what Barlow Bob would do single-handedly – set up and observe “with attitude.”

Not Just NEAF

Barlow Bob is known to many in the community as the founder of the NEAF Solar Star Party and as the author of articles for “Barlow Bob’s Corner.” To those of us with a bent towards public outreach, Barlow Bob is an example of someone who could take some fancy equipment and his own know-how and run a one-host show. Barlow Bob committed a great deal of his own time and talent to doing for our nearest star what those like John Dobson did for far more distant objects. Despite the many, many amateur astronomers in the world today, it’s still a field where a single person can have a strong influence simply by being a perfectly-polished primary mirror that reflects their own love of the field for others to appreciate. Amateur astronomy outreach can learn a lot from Barlow Bob’s example and CNYO will continue in his footsteps of making safe, variously-filtered solar sights available to the public as part of our observing efforts. May we all become a bit more familiar with our nearest star, following in Barlow Bob’s footsteps to observe it “with attitude.”

2014june20_barlowbob_4

“It’s like looking in a mirror!” Barlow Bob and I at Kopernik’s 2013 Astrofest.

* Announcement of his passing on Cloudy Nights: cloudynights.com/ubbthreads/showflat.php/Cat/0/Number/6581115/Main/6578514

* David Eicher’s announcement at astronomy.com: cs.astronomy.com/asy/b/daves-universe/archive/2014/06/16/solar-astronomy-guru-quot-barlow-bob-quot-dies.aspx

* A memorial webpage at forevermissed.com: http://www.forevermissed.com/robert-a-godfrey/

Gig Announcement: Juneteenth Jazz at the Hotel Utica, Saturday, June 14th

June 10th, 2014

2014june10_Juneteenth2014_small

The Matthew Rockwell Group (like on the facebook) will be making the trip out to Utica this coming Saturday, June 14th as part of the entertainment for the For The Good, Inc.’s Juneteenth Jazz Night event, sharing the stage with some notable Utica heavy hitters.

2014june10_sparkytown

The band at Sparkytown, 23 May 2014. Photo by Jack M. Hardendorf.

From the website:

For the Good will host the 2014 Juneteenth Jazz Night at The Hotel Utica on June 14th, 2014.  The fun starts at 6:30 PM and the event will end at 10:30.  The price of tickets is $35.00 pre sale, $40 at the door.  A Soul Food meal will be offered and Night Over packages at the hotel are an option as well.  For more information contact the offices of For The Good, Inc. at (315) 797-2417.

About For The Good, Inc.

For the Good, Inc. is a 501(c)(3) not-for-profit organization founded in 2002 and based in historic Utica, New York. FTG works to benefit the Utica community providing low-income residents and their neighborhoods with programs to overcome poverty through their own means. For The Good has established itself a valuable, productive contributor to the community. FTG is home to the Utica Phoenix, an independent paid monthly newspaper, Mohawk Valley Entrepreneurs Guild, Utica’s Urban Community Gardening Initiative which has fed hundreds of Utica residents at risk for hunger since 2008, The Oneida County Black History Archive and the Study Buddy Club, which connects inner city teens with Hamilton College mentors for academic tutoring. For The Good also promotes the art of Paul Parker as executor of the Paul Parker Utica Trust.

For the Good invites collaboration with individuals, businesses, other not-for-profits, and the greater Utica community on youth empowerment and economic development projects. We strive to give under-represented Utica residents a voice, and facilitate a better quality of life for the entire community.

Generating Molecular Orbitals (And Visualizing Assorted Properties) With The Gaussian09 cubegen Utility

June 7th, 2014

To begin, this post owes its existence to the efforts of Dr. Douglas Fox at Gaussian, Inc., who provided me with an alternative explanation of how the cubegen utility works. After much wailing and gnashing of teeth, I intend on taking Dr. Fox’s advice and asking Gaussian Support for assistance earlier in my endeavors. What follows below, I hope, will save you some significant frustration (and, given how little there is online that really describes the extra workings of cubegen in a clear and example’ed way, it is my expectation that this page appeared early in your search list).

What I wanted out of cubegen that I couldn’t figure out how to get:

The situation was simple. I wanted my molecule centered and bound within an arbitrarily-sized box (X,Z,Y) for making images and doing additional post-processing. Specifically, I wanted to be able to take many different molecules (from hydrogen gas to big biomolecules) defined within the same-sized box for layering and presentation (different boxes for each, but all the same size).

I am assuming for this that you’re using cubegen from a terminal (not within GaussView or the like) to produce .cub/.cube files for use in some kind of rendering-capable program (like VESTA or VMD) and that cubegen and formchk are in your PATH (either properly placed or by running the Gaussian install script). I’ll be demonstrating usage with benzene (C6H6) and the benzene cation (C6H6+).

1. The Checkpoint File

To extract any kind of data for making .cub/.cube files, you need a checkpoint file (.chk) from your run. This is performed by adding a %chk=FILENAME.chk line to the top of the input file (which, if you’re a Gaussian user, you likely already know). If you want additional properties cube’d, check the Gaussian Tech Document, specifically looking at the Pop keyword for most of the properties you’d want visualized (this data gets placed into the .chk file for .cub/.cube generation after the run). For the standard molecular orbitals, they’re already saved in the .chk file (or their coefficients, anyway).

For benzene.gjf:

%chk=benzene.chk
# b3lyp/6-31G(d,p)

Benzene

0 1
 C                  1.20809735    0.69749533   -0.00000000
 C                  0.00000000    1.39499067   -0.00000000
 C                 -1.20809735    0.69749533   -0.00000000
 C                 -1.20809735   -0.69749533   -0.00000000
 C                  0.00000000   -1.39499067   -0.00000000
 C                  1.20809735   -0.69749533   -0.00000000
 H                  2.16038781    1.24730049   -0.00000000
 H                  0.00000000    2.49460097   -0.00000000
 H                 -2.16038781    1.24730049   -0.00000000
 H                 -2.16038781   -1.24730049   -0.00000000
 H                  0.00000000   -2.49460097   -0.00000000
 H                  2.16038781   -1.24730049   -0.00000000

For benzenecation.gjf:

%chk=benzenecation.chk
# b3lyp/6-31G(d,p)

Benzene cation

1 2
 C                  1.20809735    0.69749533   -0.00000000
 C                  0.00000000    1.39499067   -0.00000000
 C                 -1.20809735    0.69749533   -0.00000000
 C                 -1.20809735   -0.69749533   -0.00000000
 C                  0.00000000   -1.39499067   -0.00000000
 C                  1.20809735   -0.69749533   -0.00000000
 H                  2.16038781    1.24730049   -0.00000000
 H                  0.00000000    2.49460097   -0.00000000
 H                 -2.16038781    1.24730049   -0.00000000
 H                 -2.16038781   -1.24730049   -0.00000000
 H                  0.00000000   -2.49460097   -0.00000000
 H                  2.16038781   -1.24730049   -0.00000000

2. Convert The .chk To .fchk With formchk

As per the Gaussian Tech Doc:

formchk converts the data in a Gaussian checkpoint file into a formatted form which is suitable for input into a variety of visualization software.

Basically, making the .chk file something that cubegen can manipulate to generate .cub/.cube files of orbitals, densities, electrostatic potentials, etc. This run is simple for most users (for the rest, see formchk).

formchk benzene.chk benzene.fchk
formchk benzenecation.chk benzenecation.fchk

3. Using cubegen

And now the fun begins. A typical cubegen run looks like the following:

cubegen 0 MO=HOMO benzene.fchk benzene_HOMO.cub 0 h

cubegen – run cubegen
0 – an old memory flag (must be there, but not important)
MO=HOMO – generate the highest occupied molecular orbital
benzene.fchk – the .fchk file
benzene_HOMO.cub – the generated .cub file
0 – use the default grid point specification (80*80*80 points total in the whole cube file)
h – write out the .cub file with headers

The output you find summarized in VESTA is below for this case.

DEFAULT:
OpenGL version: 2.1 INTEL-8.26.34
Video configuration: Intel HD Graphics 4000 OpenGL Engine
Maximum supported width and height of the viewport: 16384 x 16384
OpenGL depth buffer bit: 16

/Users/damianallis/benzene_HOMO_default_0.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 87 91 65

Lattice parameters

a b c alpha beta gamma
9.39704 9.82909 7.02078 90.0000 90.0000 90.0000

Unit-cell volume = 648.469273 Å^3

Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
====================================================================================

====================================================================================
Title Benzene

Lattice type P
Space group name P 1
Space group number 1
Setting number 1

Lattice parameters

a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000

Unit-cell volume = 1.000000 Å^3

Structure parameters

x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================

Number of polygons and unique vertices on isosurface = 16904 (8460)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 39 ms

For the coarse grid (-2) case:

cubegen 0 MO=HOMO benzene.fchk benzene_HOMO_default_m2.cub -2 h

The output you find summarized in VESTA is below for this case.

/Users/damianallis/benzene_HOMO_default_m2.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 54 56 40

Lattice parameters

a b c alpha beta gamma
9.52518 9.87796 7.05569 90.0000 90.0000 90.0000

Unit-cell volume = 663.865482 Å^3

Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
====================================================================================

====================================================================================
Title Benzene

Lattice type P
Space group name P 1
Space group number 1
Setting number 1

Lattice parameters

a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000

Unit-cell volume = 1.000000 Å^3

Structure parameters

x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================

Number of polygons and unique vertices on isosurface = 6516 (3266)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 10 ms

For the medium grid (-3) case:

cubegen 0 MO=HOMO benzene.fchk benzene_HOMO_default_m3.cub -3 h

The output you find summarized in VESTA is below for this case.

/Users/damianallis/benzene_HOMO_default_m3.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 107 111 79

Lattice parameters

a b c alpha beta gamma
9.43701 9.78980 6.96751 90.0000 90.0000 90.0000

Unit-cell volume = 643.703858 Å^3

Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
====================================================================================

====================================================================================
Title Benzene

Lattice type P
Space group name P 1
Space group number 1
Setting number 1

Lattice parameters

a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000

Unit-cell volume = 1.000000 Å^3

Structure parameters

x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================

Number of polygons and unique vertices on isosurface = 25532 (12774)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 51 ms

For the fine grid (-4) case:

cubegen 0 MO=HOMO benzene.fchk benzene_HOMO_default_m4.cub -4 h

The output you find summarized in VESTA is below for this case.

/Users/damianallis/benzene_HOMO_default_m4.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 212 221 157

Lattice parameters

a b c alpha beta gamma
9.34876 9.74564 6.92337 90.0000 90.0000 90.0000

Unit-cell volume = 630.786281 Å^3

Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
====================================================================================

====================================================================================
Title Benzene

Lattice type P
Space group name P 1
Space group number 1
Setting number 1

Lattice parameters

a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000

Unit-cell volume = 1.000000 Å^3

Structure parameters

x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================

Number of polygons and unique vertices on isosurface = 100680 (50348)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 155 ms

These all generate a file containing the highest occupied molecular orbital (or one of the degenerate HOMO’s in this case. Do I have to qualify that this doesn’t mean what 99.5% of the people coming to this page thinks this means?). The box is generated by something in cubegen to be 9.3ish x 9.7ish x 6.9ish Angstroms on a side and containing X points per Angstrom (and you can change the fineness of the grid points). The image below shows the four cases for the benzene HOMO. Click to see larger versions if you want to see the influence of grid fineness on the final image.

benzene_homo_gaussian_defaults_small

Click for a larger view.

Now, then, while the boxes are almost all identical, the same molecule and input gives four slightly different results. Fine for individual images, but not ideal for the obsessive-compulsive image maker. Also, you see how a box simply bounds the molecule, meaning no standardization of size if you needed that standardization for some reason.

   a        b        c       alpha    beta     gamma
 9.39704  9.82909  7.02078  90.0000  90.0000  90.0000 < - default (0)
 9.52518  9.87796  7.05569  90.0000  90.0000  90.0000 <- coarse (-2)
 9.43701  9.78980  6.96751  90.0000  90.0000  90.0000 <- medium (-3)
 9.34876  9.74564  6.92337  90.0000  90.0000  90.0000 <- fine (-4)

So, for a specific case - suppose I wanted this orbital in a box exactly 15 x 20 x 25 Angstroms on a side with the molecule offset from the center by -1.0 Angstrom in each direction.

I was pleased to finally discover that cubegen allows for that, although you have to ask Gaussian Support to find out how (until now, that is) and you need to do a little bit of math to get the placement right (or use the excel file I've linked in a .zip file found at 2014june7_cubegen_excel_file.xlsx).

You begin with the following:

cubegen 0 MO=HOMO benzene.fchk benzene_HOMO.cub -1 h

But for -1, Where do the numbers go?

From the Gaussian Tech Doc:

A value of -1 says to read the cube specification from the input stream, according to the following format:

IFlag, X0, Y0, Z0 Output unit number and initial point.
N1, X1, Y1, Z1 Number of points and step-size in the X-direction.
N2, X2, Y2, Z2 Number of points and step-size in the Y-direction.
N3, X3, Y3, Z3 Number of points and step-size in the Z-direction.

IFlag is the output unit number. If IFlag is less than 0, then a formatted file will be produced; otherwise, an unformatted file will be written.

Admittedly, “input stream” made no sense to me upon first and second read. I just knew that the program didn’t do anything when I ran it. Now obvious, this means you input the cube specifications by typing in (or, better, pasting in) the 16 numbers it asks for.

Continuing…

The -1 tells cubegen to “expect more input.” In this case, without explanation first, my input would look as below:

-12  -6.50000  -9.00000 -11.50000
 60   0.25000   0.00000   0.00000
 80   0.00000   0.25000   0.00000
100   0.00000   0.00000   0.25000

Which you just paste into your terminal at the new line (having pressed ENTER after typing out the cubegen line above).

How this works (and note the use of minus signs!):

-[# Atoms] -[Start Point For Box In X] -[Start Point For Box In Y] -[Start Point For Box In Z]
[Number of Points In X]   [Grid Fineness In X]   [Grid Fineness In Y]   [Grid Fineness In Z]
[Number of Points In Y]   [Grid Fineness In X]   [Grid Fineness In Y]   [Grid Fineness In Z]
[Number of Points In Y]   [Grid Fineness In X]   [Grid Fineness In Y]   [Grid Fineness In Z]

Assuming orthogonality in your box, the off-diagonals for the grid fineness matrix are zero.

-[# Atoms] -[Start Point For Box In X] -[Start Point For Box In Y] -[Start Point For Box In Z]
[Number of Points In X]  [Grid Fineness In X]   0.000   0.000
[Number of Points In Y]  0.000   [Grid Fineness In Y]   0.000
[Number of Points In Y]  0.000   0.000   [Grid Fineness In Z]

4. -6.5, -9, -11.5?

You build the box around your molecule in cubegen, which means you combine (1) where you want the molecule positions with (2) the number of grid points along each direction and (3) the fineness of the grid to generate the box. Here, I’m starting my hypothetical box at -6.5 in X, -9 in Y, and -11.5 in Z, then building out my molecule 121*.25 points in X, 161*.25 in Y, 201*.25 in Z. This will produce the intended box size with the molecule technically centered at the origin in the box (0,0,0), but the generation of all 121, 161, and 201 points in X, Y, and Z will result in the box going from -6.5 to 8.5, -9 to 11, and -11.5 to 13.5 (and there’s your asymmetry in the box). Alternatively, you could think of it as generating a box 15 x 20 x 25, then placing the center of the molecule at 6.5, 9, 11.5 (but you don’t specify the box size directly, instead relying on the relative position of the molecule and the fineness of the grid to determine the position (from which you could work back to get the number of points you needed in each direction if you knew the size of the box you wanted. Yes, you might have to re-read that a few times).

I demonstrate this below for a benzene orbital “walk” along X using direct output from VESTA. The rest of the numbers in my matrix above are the same except for the “-[Start Point For The Box In X]” value.

benzene_homo_walk

The benzene walk (numbers show the spacing based on the cubegen input above).

5. Formula For Boxes And Grid Points

You can, in fact, work from the box size you want and relative position of the molecule in that box with some simple math. That looks like the table below:

-(# Atoms)           -(X Position)  -(Y Position)  -(Z Position)
(Box Size / X Mesh)    X Mesh         0.00000        0.00000
(Box Size / Y Mesh)    0.00000        Y Mesh         0.00000
(Box Size / Z Mesh)    0.00000        0.00000        Z Mesh

You specify # Atoms, X Position, Y Position, Z Position, X Mesh, Y Mesh and Z Mesh, then decide on how big your box is going to be. Also, note that X Position, Y Position, Z Position all need to be 1/2 the size of your box if you want the molecule centered. A way to help force this is to force the molecule to have its center of mass shifted to the origin using Symm=COM in your input file.

As mentioned above, a simple excel file for performing this task is provided for download at 2014june7_cubegen_excel_file.xlsx.

6. Lastly, A Procedure For Scripting The Generation Of Many Orbitals

That first stone passed, everything about making custom .cub/.cube files finally made sense. But it lead to another problem. Suppose I want to generate many molecular orbitals. Does one have to paste in the IFlag…Z3 block each time?

Thankfully, this process can be scripted to automation as well, although it’s not just a matter of pasting IFlag…Z3 below each run of cubegen. Doing that produces the following…

Example:

This isn’t a cubegen problem, it’s a Linux issue with the interpretation of stdin. The cubegen script needs to be fed in the matrix in a file (say cubegen.dat if you always want the same .cub/.cube file generated) or via the use of an EOF call.

Cubegen.dat:

cubegen 0 MO=1 benzene.fchk benzene_MO1.cub -1 h < cubegen.dat
cubegen 0 MO=2 benzene.fchk benzene_MO2.cub -1 h < cubegen.dat
cubegen 0 MO=3 benzene.fchk benzene_MO3.cub -1 h < cubegen.dat
...

EOF

cubegen 0 MO=1 benzene.fchk benzene_MO1.cub -1 h << EOF
-12  -6.50000  -9.00000 -11.50000
 60   0.25000   0.00000   0.00000
 80   0.00000   0.25000   0.00000
100   0.00000   0.00000   0.25000
EOF
cubegen 0 MO=2 benzene.fchk benzene_MO2.cub -1 h << EOF
-12  -6.50000  -9.00000 -11.50000
 60   0.25000   0.00000   0.00000
 80   0.00000   0.25000   0.00000
100   0.00000   0.00000   0.25000
EOF
cubegen 0 MO=3 benzene.fchk benzene_MO3.cub -1 h << EOF
-12  -6.50000  -9.00000 -11.50000
 60   0.25000   0.00000   0.00000
 80   0.00000   0.25000   0.00000
100   0.00000   0.00000   0.25000
EOF
...

7. What’s The Deal With The Benzene Cation?

Nothing, except I saw a question in my perusing of cubegen problems and found one related to UHF wavefunctions. How do you render alpha spin orbitals and beta spin orbitals? The answer is you dig into the .log file for the orbital energies and count (to the best of my knowledge).

Benzene (21 alpha/beta-occupied)

 Alpha  occ. eigenvalues -- -10.18955 -10.18928 -10.18928 -10.18872 -10.18872
 Alpha  occ. eigenvalues -- -10.18845  -0.84761  -0.73971  -0.73971  -0.59595
 Alpha  occ. eigenvalues --  -0.59595  -0.51588  -0.45423  -0.43943  -0.41518
 Alpha  occ. eigenvalues --  -0.41518  -0.36090  -0.33862  -0.33862  -0.24750
 Alpha  occ. eigenvalues --  -0.24750
 Alpha virt. eigenvalues --   0.00266   0.00266   0.08636   0.14126   0.14126
 Alpha virt. eigenvalues --   0.16238   0.17957   0.17957   0.18681   0.29989
 Alpha virt. eigenvalues --   0.29989   0.31908   0.31908   0.46637   0.52628
 Alpha virt. eigenvalues --   0.54782   0.55099   0.56222   0.59294   0.60077
 Alpha virt. eigenvalues --   0.60077   0.60084   0.60084   0.62384   0.62384
 Alpha virt. eigenvalues --   0.66653   0.66653   0.74180   0.81178   0.81178
 Alpha virt. eigenvalues --   0.82134   0.83694   0.83694   0.91676   0.93745
 Alpha virt. eigenvalues --   0.93745   0.95812   1.08054   1.08054   1.12992
 Alpha virt. eigenvalues --   1.12992   1.20098   1.26111   1.30051   1.40786
 Alpha virt. eigenvalues --   1.40786   1.42585   1.42585   1.42914   1.42914
 Alpha virt. eigenvalues --   1.74102   1.76078   1.80542   1.87583   1.90680
 Alpha virt. eigenvalues --   1.90680   1.97195   1.97195   1.97924   1.97924
 Alpha virt. eigenvalues --   2.02762   2.07664   2.07664   2.29609   2.29609
 Alpha virt. eigenvalues --   2.34429   2.34429   2.35491   2.39944   2.40328
 Alpha virt. eigenvalues --   2.40328   2.44636   2.44636   2.48731   2.48731
 Alpha virt. eigenvalues --   2.50802   2.58538   2.58538   2.60300   2.65987
 Alpha virt. eigenvalues --   2.75521   2.80103   2.80103   3.03123   3.03123
 Alpha virt. eigenvalues --   3.18490   3.20485   3.21867   3.21867   3.37166
 Alpha virt. eigenvalues --   3.48298   3.48298   3.93339   4.13215   4.16289
 Alpha virt. eigenvalues --   4.16289   4.43754   4.43754   4.82384

RHF wave functions are easy as the alpha and beta spin orbitals are identical (so you just call one).

Benzene Cation (21 alpha occ, 20 beta occ)

 Alpha  occ. eigenvalues --  -10.44746 -10.44745 -10.44690 -10.44689 -10.41307
 Alpha  occ. eigenvalues --  -10.41306  -1.09893  -0.99649  -0.97270  -0.83278
 Alpha  occ. eigenvalues --   -0.83268  -0.74423  -0.68358  -0.67574  -0.65278
 Alpha  occ. eigenvalues --   -0.63494  -0.61047  -0.56837  -0.56618  -0.51141
 Alpha  occ. eigenvalues --   -0.47878
 Alpha virt. eigenvalues --   -0.25225  -0.22671  -0.10624  -0.07758  -0.05310
 Alpha virt. eigenvalues --   -0.04280  -0.01821  -0.00871   0.00401   0.08260
 Alpha virt. eigenvalues --    0.08579   0.09642   0.10056   0.25206   0.29439
 Alpha virt. eigenvalues --    0.31399   0.31852   0.34121   0.36475   0.36906
 Alpha virt. eigenvalues --    0.37451   0.38343   0.38500   0.39459   0.40284
 Alpha virt. eigenvalues --    0.43576   0.45334   0.52549   0.60260   0.60770
 Alpha virt. eigenvalues --    0.61287   0.62929   0.64337   0.70989   0.71650
 Alpha virt. eigenvalues --    0.71731   0.74333   0.85713   0.86949   0.90112
 Alpha virt. eigenvalues --    0.90952   0.98816   1.00856   1.05831   1.15646
 Alpha virt. eigenvalues --    1.17792   1.17972   1.18789   1.20601   1.20854
 Alpha virt. eigenvalues --    1.49713   1.52475   1.57000   1.65756   1.66784
 Alpha virt. eigenvalues --    1.68337   1.73545   1.74011   1.74167   1.74723
 Alpha virt. eigenvalues --    1.80258   1.82880   1.84586   2.04024   2.06015
 Alpha virt. eigenvalues --    2.12117   2.12667   2.14025   2.17682   2.18940
 Alpha virt. eigenvalues --    2.19096   2.22084   2.22451   2.24748   2.25480
 Alpha virt. eigenvalues --    2.28544   2.35165   2.36888   2.39005   2.41062
 Alpha virt. eigenvalues --    2.52629   2.57091   2.57724   2.79730   2.80863
 Alpha virt. eigenvalues --    2.95189   2.99029   2.99731   3.01110   3.14403
 Alpha virt. eigenvalues --    3.25310   3.26537   3.70063   3.88553   3.90763
 Alpha virt. eigenvalues --    3.92953   4.18629   4.20462   4.58339
  Beta  occ. eigenvalues --  -10.44304 -10.44303 -10.44252 -10.44250 -10.41463
  Beta  occ. eigenvalues --  -10.41462  -1.08758  -0.97673  -0.97028  -0.82708
  Beta  occ. eigenvalues --   -0.82377  -0.74165  -0.67883  -0.67164  -0.64793
  Beta  occ. eigenvalues --   -0.63478  -0.57727  -0.56637  -0.56323  -0.47270
  Beta virt. eigenvalues --   -0.41639  -0.21435  -0.21139  -0.10438  -0.05496
  Beta virt. eigenvalues --   -0.05056  -0.04232  -0.01054  -0.00739   0.00754
  Beta virt. eigenvalues --    0.08748   0.08784   0.10027   0.10356   0.25410
  Beta virt. eigenvalues --    0.30875   0.31655   0.33033   0.34430   0.37599
  Beta virt. eigenvalues --    0.38243   0.38423   0.38827   0.38857   0.40471
  Beta virt. eigenvalues --    0.40510   0.45633   0.45687   0.53548   0.60543
  Beta virt. eigenvalues --    0.61003   0.61366   0.63303   0.64325   0.71163
  Beta virt. eigenvalues --    0.71910   0.72371   0.74501   0.86611   0.87153
  Beta virt. eigenvalues --    0.90721   0.90982   0.99163   1.02443   1.07028
  Beta virt. eigenvalues --    1.17547   1.18130   1.19642   1.19672   1.20955
  Beta virt. eigenvalues --    1.21374   1.51458   1.52709   1.57335   1.66396
  Beta virt. eigenvalues --    1.67580   1.68460   1.73895   1.74747   1.75260
  Beta virt. eigenvalues --    1.75568   1.80924   1.84865   1.84936   2.06229
  Beta virt. eigenvalues --    2.06582   2.12479   2.12665   2.14334   2.18350
  Beta virt. eigenvalues --    2.18883   2.19283   2.22289   2.22978   2.25783
  Beta virt. eigenvalues --    2.25938   2.29233   2.36212   2.37068   2.39062
  Beta virt. eigenvalues --    2.42549   2.53376   2.57824   2.57840   2.79980
  Beta virt. eigenvalues --    2.80952   2.95964   2.99101   2.99875   3.01115
  Beta virt. eigenvalues --    3.14561   3.25632   3.26592   3.70353   3.89317
  Beta virt. eigenvalues --    3.92008   3.93146   4.19813   4.20623   4.58989

In the case of UHF wave functions, you specify alpha or beta using AMO= or BMO= when you run cubegen.

Play Softly And Carry A Thin Pair Of Sticks, Or A Drummer’s Guide To CNY Venues, Part 1: The Buzz Cafe, Syracuse

June 4th, 2014

This (what I hope will be a) series of posts stems from a gig that changed the way I approached all the songs I played that evening (specifically, this gig). Changed in the kind of way that I wish the band had had proper notice of the situation we (well, I) were walking into in terms of the room, the acoustics, and the management. On the plus side, Syracuse is undergoing what I think is a slow expansion of mom+pop places that open their doors to live music. This is just fine for most styles of music and small groups. On the down side, these tend to be small places. This is just fine for most styles of music and small groups.

This can be a problem for a set drummer, which can then be a problem for the rest of the band. You rehearse and rehearse with a group at one volume, playing at a level at which you are comfortable playing all the complicated fills and patterns you like. Everyone gets used to hearing certain things and you get use to executing those things. Then you find yourself at a venue with your full kit and an owner who doesn’t seem to like loud noises. And by loud noises, I mean sounds generated by the lightest sticks you own using little more than your fingers to propel them several inches. And I understand the hesitancy an owner might have when confronted by a drummer they’ve never heard, as I’ve certainly sat near my share of drummers who didn’t adjust their playing volume to the room. But with this new adjustment, you’re not playing the same song you (and the band) have grown accustomed to. Now, the whole band may find itself reacting to this new dynamic from the drummer, while all the others in the band had to do was turn their volume knobs down a bit.

What’s a drummer to do? You can drag a percussion rig around and hope for a rehearsal or two to get used to it, or see this as a golden opportunity to handle the situation with finesse and no small amount of restrained motion (and brushes and various brush-stick intermediates). Grooving a forte tune at pianissimo ain’t all that easy if you’ve not tried it, but your surprise, volume-reduced, 2-or-3-hour gig gives you plenty of time to find out what you can and cannot do with the music you’re most comfortable with.

And so…

My band Funktion Key 3 had a gig at The Buzz Cafe on 17 May 2014 from 7 to 9 p.m. A 6 p.m. arrival had me rolling gear directly into the band area next to the front door (no steps!) and moving the drum riser out of the way (the riser not being deep enough for a small set and a drum throne by about 12 inches). A stripped-out Pearl S830 Snare Stand (it’s time had come) and plastic bushing removal later, the quick drum tapping to get positions tightened up was enough for the owner to begin playing the levels game – specifically, that my tapping for placement was too loud. If a free-form linear pattern wasn’t going to fly, you can imagine what playing hi-hat and snare together would mean to him.

2014may17_thebuzzcafe_small

The muted, muffled kit for the evening. Click for a larger view.

To a medium-sized bright room and hardwood floor was added a boomy mix at the very front of the room where the band was, which didn’t provide enough feedback to know how loud the band was or wasn’t (from the drum throne, anyway). The first set turned into a brush-and-Hot Rod-heavy one where I was asking for volume feedback every few songs (don’t remember complaints). By the second set, we’d all adjusted to the new, more open, less busy drum sound and I was back to a light pair of trusty Vater Super Jazz’s throughout. As you might expect, dropping the level by two-thirds of what you’re used to (and this from rehearsals in a smallish space) has a significant affect on what you play. Crash cymbals get taps that don’t bring out the cymbal’s bottom end, you ride the ride cymbal mid-way to reduce the ringing, your ghost strokes have almost nowhere else to go when your 2 + 4 are at near-ghost stroke levels, and you’re heal-down on the bass drum pedal and hi-hat. The result (for me, anyway) was playing everything music simpler than normal, which by itself is a very good lesson in adjusting to new feels for the same songs.

Now, to reiterate, there are some real lead pipes out there who perform for themselves and not the room. The owner was very, very cool about everything else and I’m appreciative that we had “the discussion” before the gig started, as nothing puts me off more than someone on stage asking for volume (and tempo, don’t get me started) changes mid-tune. You can either play to make your statement, or you can play with the hopes of getting invited back. And we definitely enjoyed the whole experience enough to endeavor the latter.

Our taste for the evening was free eats, a healthy tip jar (I’ve made less playing “legit” gigs than the band made this night), a very easy load/unload, and a knowledge that the band can back-off to fit the space.

With that, three vids from the first and second sets are below from youtube (the Canon T3i at HD only gives you 12 minutes of video, so “Barrelhouse” gets chopped slightly at the end).

Set 1 (Tune 1 of 2)


Inaudible Melodies – by Jack Johnson

Set 1 (most of Tune 2)


Mama Just Wants To Barrelhouse All Night Long – by Bruce Cockburn

Set 2 (all of 1)


Song From The Soul – a Sean Kelly original.

Obligatory

  • CNYO

  • Sol. Sys. Amb.

  • Ubuntu 4 Nano

  • NMT Review

  • N-Fact. Collab.

  • Pres. Asn. CNY

  • T R P Nanosys

  • Nano Gallery

  • nano gallery
  • Aerial Photos

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    Syracuse Scenes

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