[Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt based cluster
Ganesh Subramanian
gunkanna at gmail.com
Fri Aug 28 16:03:16 CDT 2015
Dear Bruce,
Thanks for the response and sorry for the delay in getting back to you.
I retried the FEFF simulation using structural information from another
article (Randaccio, Lucio, et al. *Inorganic chemistry* 39.15 (2000):
3403-3413). The structural data from this article seems to be widely used
by many others in simulating for optical absorption. But here with FEFF, I
still run into the same issue of "ATOMS VERY CLOSE TOGETHER" and a couple
of other issues. With two different articles suggesting smaller bond
distances for a few of their atoms, it seems like the distances are what
they are.
I have attached the log files and input file for this trial run.
Is there any way to circumvent this error without altering the structure ?
Thanks,
Ganesh
> From: Bruce Ravel <bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt
> based cluster
> Message-ID: <55BA3978.4080801 at bnl.gov>
> Content-Type: text/plain; charset=windows-1252; format=flowed
>
> On 07/29/2015 06:01 PM, Ganesh Subramanian wrote:
> > 1. *Using the FOLP card*: The actual cluster size is about 180 atoms
> > extending upto 18 A in radial distance from the central cobalt atom. But
> > there are quite a few instances of Hydrogen atoms that are too close. I
> > tried the FOLP with the recommendation for Hydrogen of 0.8, I seem to
> > get a syntax type error, that i cant figure out. I checked the crystal
> > structure and the smallest hydrogen bond distance is 0.89 A. (I have
> > attached the corresponding input and log file with suffix 'full cluster')
>
> In Feff the "TWO ATOMS VERY CLOSE TOGETHER" message gets shouted at you
> when you have atoms that are separated by 1.75 Angstroms or less. That
> message has nothing to do with the FOLP setting.
>
> > 2. *SCF for small cluster*: Since the problem with the hydrogen
> > distances persisted, I decided to run the calculation for a smaller
> > cluster (about 50 atoms). I used the conditions as prescribed for small
> > clusters - SCF 5.0 1, FMS 5.0 1, RPATH -1. Those hydrogens that were too
> > close (within this smaller cluster, there were about 3 of them, and none
> > in the first or second shell of co-ordination) were removed manually.
> > Now, I did not have the error on distances, did not require the FOLP
> > card to be manually altered, but the log1 file seems to suggest that the
> > SCF is not calculated. I cant figure why that is the case. (I have
> > attached the corresponding input and log file with suffix 'small
> cluster')
>
> When I ran feff 8.40, I got same the contents of the log1.dat file, but
> with these additional lines:
>
> Core-valence separation
> WARNING: fatal error in subroutine corval. Try
> to reduce ca1 in SCF card. If does not help,
> SEND bug report to AUTHORS
> CORVAL-1
>
> I don't quite know what that means, but it gives some hints. The source
> code corval.f tells us that is "Finds the core-valence separation for
> the cluster of atoms." I simply am not knowledgeable enough about the
> details of Feff to know why your cluster triggered this warning.
>
> B
>
>
>
> --
> Bruce Ravel ------------------------------------ bravel at bnl.gov
>
> National Institute of Standards and Technology
> Synchrotron Science Group at NSLS-II
> Building 535A
> Upton NY, 11973
>
> Homepage: http://bruceravel.github.io/home/
> Software: https://github.com/bruceravel
> Demeter: http://bruceravel.github.io/demeter/
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 30 Jul 2015 10:51:30 -0400
> From: Bruce Ravel <bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt
> based cluster
> Message-ID: <55BA39F2.4090609 at bnl.gov>
> Content-Type: text/plain; charset=windows-1252; format=flowed
>
> On 07/30/2015 10:49 AM, Bruce Ravel wrote:
> >> 1. *Using the FOLP card*: The actual cluster size is about 180 atoms
> >> extending upto 18 A in radial distance from the central cobalt atom. But
> >> there are quite a few instances of Hydrogen atoms that are too close. I
> >> tried the FOLP with the recommendation for Hydrogen of 0.8, I seem to
> >> get a syntax type error, that i cant figure out. I checked the crystal
> >> structure and the smallest hydrogen bond distance is 0.89 A. (I have
> >> attached the corresponding input and log file with suffix 'full
> cluster')
> >
> > In Feff the "TWO ATOMS VERY CLOSE TOGETHER" message gets shouted at you
> > when you have atoms that are separated by 1.75 Angstroms or less. That
> > message has nothing to do with the FOLP setting.
>
> Oops! That message is triggered for atoms separated by 1.75 bohr, which
> is about 0.92 Angstrom.
>
> B
>
>
> --
> Bruce Ravel ------------------------------------ bravel at bnl.gov
>
> National Institute of Standards and Technology
> Synchrotron Science Group at NSLS-II
> Building 535A
> Upton NY, 11973
>
> Homepage: http://bruceravel.github.io/home/
> Software: https://github.com/bruceravel
> Demeter: http://bruceravel.github.io/demeter/
>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 30 Jul 2015 15:58:12 +0000
> From: "Fowler, Joseph W." <joe.fowler at nist.gov>
> To: "ifeffit at millenia.cars.aps.anl.gov"
> <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)
> Message-ID: <D1759C33-50D0-46D4-84D0-4D649CA779A8 at nist.gov>
> Content-Type: text/plain; charset="windows-1252"
>
> Dear Ie-Rang,
>
> I?m the demeter maintainer on MacPorts, but I admit I am anything but a
> MacPorts guru.
>
> I notice that the error you showed is a failure to install gcc49. I don?t
> know if that new GCC is compatible with your old version of OS X, but
> that?s an issue that?s beyond my expertise. You might edit your variants
> file (it?s /opt/local/etc/macports/variants.conf on my installation) to
> insist on an earlier version by adding a line containing, e.g., ?+gcc47? or
> whatever is your installed and preferred version of GCC.
>
> In fact, the port demeter does not depend (directly) on gcc, which you can
> see by issuing the command
>
> > port echo depof:demeter
> > port echo depof:demeter-devel
>
> So it looks to me like you have several steps to get ready for installing
> demeter.
>
> I admit that I recently discovered?but have not fixed?a flaw in the
> demeter port description file. The code depends on ports p5.16-file-which
> and p5.16-math-round, but these are not made explicit. I need to figure out
> how to add these to the explicit dependency list. I?m just back from
> vacation and a conference, so I have no excuses now. If you get far enough
> that you can install *but not run* demeter?s executables, then a workaround
> for this is
>
> > sudo port install p5.16-file-which p5.16-math-round
>
> And for MacPorts users in general: I understand that the project as a
> whole is in the process of trying to move to Perl 5.22 instead of 5.16.
> I?ll be updating the port file to reflect that change, too.
>
> Joe Fowler
> NIST Boulder Laboratories
>
>
> On Jul 29, 2015, at 4:01 PM, ifeffit-request at millenia.cars.aps.anl.gov
> <mailto:ifeffit-request at millenia.cars.aps.anl.gov> wrote:
>
> Send Ifeffit mailing list submissions to
> ifeffit at millenia.cars.aps.anl.gov<mailto:ifeffit at millenia.cars.aps.anl.gov
> >
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> or, via email, send a message with subject or body 'help' to
> ifeffit-request at millenia.cars.aps.anl.gov
>
> You can reach the person managing the list at
> ifeffit-owner at millenia.cars.aps.anl.gov
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
> Today's Topics:
>
> 1. HELP: failed to install gcc49 on mac (v10.6.8) (Ie-Rang Jeon)
> 2. Re: HELP: failed to install gcc49 on mac (v10.6.8) (Bruce Ravel)
> 3. Error in Running XANES on FEFF8.4 for Cobalt based cluster
> (Ganesh Subramanian)
>
> From: Ie-Rang Jeon <jeon at northwestern.edu>
> Subject: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)
> Date: July 29, 2015 at 1:11:08 PM MDT
> To: "ifeffit at millenia.cars.aps.anl.gov" <ifeffit at millenia.cars.aps.anl.gov
> >
> Reply-To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>
>
> Hello,
>
> I'm trying to install MacPorts package on my mac (v.10.6.8), and I can't
> do this. Below are error messages that I got.
> Could you please help me to figure out what the problem is?
>
> Thank you.
> Ie-Rang
>
>
> -----------------------------------
>
> ---> Building gcc49
> Error: org.macports.build for port gcc49 returned: command execution failed
> Error: Failed to install gcc49
> Please see the log file for port gcc49 for details:
>
> /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_lang_gcc49/gcc49/main.log
> Error: The following dependencies were not installed:
> .
> .
> .
> Error: Processing of port demeter-devel failed
>
>
>
>
>
>
> From: Bruce Ravel <bravel at bnl.gov>
> Subject: Re: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)
> Date: July 29, 2015 at 1:21:06 PM MDT
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Reply-To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>
>
> On 07/29/2015 03:11 PM, Ie-Rang Jeon wrote:
> Hello,
>
> I'm trying to install MacPorts package on my mac (v.10.6.8), and I can't
> do this. Below are error messages that I got.
> Could you please help me to figure out what the problem is?
>
> Thank you.
> Ie-Rang
>
> Perhaps there's anything useful in that log file?
> B
>
>
>
>
> -----------------------------------
>
> ---> Building gcc49
> Error: org.macports.build for port gcc49 returned: command execution failed
> Error: Failed to install gcc49
> Please see the log file for port gcc49 for details:
>
> /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_lang_gcc49/gcc49/main.log
> Error: The following dependencies were not installed:
> .
> .
> .
> Error: Processing of port demeter-devel failed
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
>
> --
> Bruce Ravel ------------------------------------ bravel at bnl.gov
>
> National Institute of Standards and Technology
> Synchrotron Science Group at NSLS-II
> Building 535A
> Upton NY, 11973
>
> Homepage: http://bruceravel.github.io/home/
> Software: https://github.com/bruceravel
> Demeter: http://bruceravel.github.io/demeter/
>
>
>
> -------------- next part --------------
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>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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>
> End of Ifeffit Digest, Vol 149, Issue 27
> ****************************************
>
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Feff 8.40
XANES:
FOLP:
Expert option, please read documentation carefully and check your results.
MeCbl-Groundstate-Kedge
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 16 150
16 4.95600E+00 4.13500E+00 1.05780E+01
150 4.38400E+00 3.71300E+00 1.03550E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 152 15
152 4.79000E+00 3.73400E+00 8.80800E+00
15 4.43900E+00 3.75600E+00 9.28400E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 15 62
15 4.43900E+00 3.75600E+00 9.28400E+00
62 4.21300E+00 3.31200E+00 9.47500E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 12 207
12 5.31500E+00 4.78100E+00 5.80300E+00
207 5.63800E+00 4.60700E+00 5.31500E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 151 39
151 3.27300E+00 3.45000E+00 9.23200E+00
39 3.46800E+00 2.61800E+00 9.18500E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 151 116
151 3.27300E+00 3.45000E+00 9.23200E+00
116 2.59700E+00 2.90000E+00 9.53600E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 168 34
168 6.56100E+00 4.52400E+00 5.18900E+00
34 6.35700E+00 3.74800E+00 5.35400E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 168 103
168 6.56100E+00 4.52400E+00 5.18900E+00
103 7.05900E+00 4.19700E+00 4.83600E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 57 117
57 4.50300E+00 1.84500E+00 9.53000E+00
117 3.80000E+00 1.85700E+00 9.70800E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 199 142
199 1.93500E+00 7.39000E+00 1.14500E+01
142 1.67300E+00 7.27900E+00 1.22390E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 35 169
35 4.75700E+00 5.49400E+00 4.57000E+00
169 5.22900E+00 4.76100E+00 4.49000E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 101 181
101 4.97300E+00 2.58300E+00 5.99200E+00
181 5.30200E+00 1.77600E+00 6.11100E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 181 102
181 5.30200E+00 1.77600E+00 6.11100E+00
102 4.99900E+00 1.26800E+00 6.76500E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 226 26
226 9.23600E+00 2.33500E+00 1.38350E+01
26 8.94100E+00 1.76200E+00 1.41230E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 85 179
85 1.00220E+01 3.26800E+00 1.43880E+01
179 9.98600E+00 2.39300E+00 1.44790E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 80 178
80 9.56100E+00 4.13700E+00 1.52920E+01
178 1.00360E+01 4.86800E+00 1.54080E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 178 79
178 1.00360E+01 4.86800E+00 1.54080E+01
79 1.05840E+01 4.93500E+00 1.60910E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 166 206
166 3.54600E+00 8.25000E-01 6.20900E+00
206 3.57400E+00 2.48000E-01 6.92600E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 166 167
166 3.54600E+00 8.25000E-01 6.20900E+00
167 3.16400E+00 5.45000E-01 6.61000E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 179 86
179 9.98600E+00 2.39300E+00 1.44790E+01
86 1.06720E+01 1.95700E+00 1.48160E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 96 180
96 1.31900E+01 8.09800E+00 7.39000E+00
180 1.29360E+01 8.00800E+00 6.55300E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 180 95
180 1.29360E+01 8.00800E+00 6.55300E+00
95 1.35060E+01 8.16700E+00 5.90100E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 206 167
206 3.57400E+00 2.48000E-01 6.92600E+00
167 3.16400E+00 5.45000E-01 6.61000E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 143 200
143 -9.70000E-02 5.74800E+00 6.86200E+00
200 -6.62000E-01 5.34300E+00 7.33400E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 162 204
162 1.17990E+01 8.22100E+00 1.44600E+01
204 1.25300E+01 8.67700E+00 1.41230E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 129 184
129 5.74000E-01 4.96500E+00 1.37990E+01
184 2.11000E-01 4.22900E+00 1.34780E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 183 124
183 4.62200E+00 2.38800E+00 1.58030E+01
124 5.27700E+00 1.82000E+00 1.56510E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 183 123
183 4.62200E+00 2.38800E+00 1.58030E+01
123 3.98000E+00 2.17800E+00 1.63630E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 182 114
182 2.46900E+00 2.13800E+00 4.13400E+00
114 2.68500E+00 2.69100E+00 3.48300E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 182 113
182 2.46900E+00 2.13800E+00 4.13400E+00
113 2.50900E+00 1.26800E+00 4.00100E+00
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 160 203
160 -3.97000E-01 8.66400E+00 1.39840E+01
203 -5.53000E-01 8.86500E+00 1.48640E+01
Run continues in case you really meant it.
WARNING: TWO ATOMS VERY CLOSE TOGETHER. CHECK INPUT.
atoms 203 161
203 -5.53000E-01 8.86500E+00 1.48640E+01
161 -9.69000E-01 8.22800E+00 1.53400E+01
Run continues in case you really meant it.
-------------- next part --------------
Calculating potentials ...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
free atom potential and density for atom type 3
free atom potential and density for atom type 4
free atom potential and density for atom type 5
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
overlapped potential and density for unique potential 3
overlapped potential and density for unique potential 4
overlapped potential and density for unique potential 5
muffin tin radii and interstitial parameters
FOLP for POTENTIAL type 4 is too big.
Reduce overlap using FOLP and rerun
MOVRLP-1
-------------- next part --------------
6.722 6.622 12.389 2 C 3.16 1
7.869 6.901 13.431 2 C 3.87 2
8.645 8.082 12.743 2 C 3.84 3
8.427 7.736 11.276 2 C 3.13 4
9.285 8.212 10.231 2 C 2.82 5
8.934 8.084 8.922 2 C 2.92 6
9.748 8.531 7.702 2 C 3 7
8.65 8.536 6.605 2 C 3.66 8
7.716 7.488 7.136 2 C 3.13 9
6.883 6.723 6.34 2 C 3.29 10
6.012 5.718 6.754 2 C 2.79 11
5.315 4.781 5.803 2 C 3.08 12
4.292 4.094 6.742 2 C 3.16 13
4.861 4.378 8.13 2 C 2.87 14
4.439 3.756 9.284 2 C 3 15
4.956 4.135 10.578 2 C 3 16
4.717 3.383 11.924 2 C 3.47 17
5.284 4.435 12.921 2 C 3.53 18
6.343 5.15 12.106 2 C 3.11 19
5.464 7.469 12.6 2 C 3.45 20
7.342 7.309 14.833 2 C 4.76 21
8.809 5.712 13.542 2 C 4.21 22
9.934 5.826 14.583 2 C 5.21 23
8.306 9.544 12.988 2 C 4.9 24
9.098 0.174 14.185 2 C 8.61 25
8.941 1.762 14.123 2 C 13.69 26
10.62 8.803 10.671 2 C 3.95 27
10.466 9.892 7.802 2 C 3.37 28
10.781 7.383 7.439 2 C 3.47 29
11.718 7.635 6.277 2 C 4.37 30
7.961 9.913 6.471 2 C 4.45 31
6.717 9.901 5.584 2 C 7.92 32
6.236 1.332 5.328 2 C 9.4 33
6.357 3.748 5.354 2 C 3.87 34
4.757 5.494 4.57 2 C 4.37 35
2.822 4.612 6.676 2 C 3.9 36
2.042 4.098 5.432 2 C 5.08 37
2.087 2.613 5.305 2 C 5.21 38
3.468 2.618 9.185 2 C 3.71 39
5.597 2.104 11.902 2 C 4.37 40
5.791 3.876 14.266 2 C 4.82 41
4.609 3.548 15.195 2 C 5.84 42
3.299 2.977 12.285 2 C 4.26 43
2.241 4.098 12.187 2 C 4.95 44
0.876 3.536 12.602 2 C 5.87 45
-1.123 3.837 13.955 2 C 5.79 46
-2.22 4.483 13.139 2 C 4.76 47
-3.58 3.988 13.595 2 C 5.63 48
1.517 8.396 9.311 2 C 2.97 49
1.016 8.194 10.761 2 C 3.4 50
-0.287 7.437 10.478 2 C 3.55 51
0.092 6.532 9.324 2 C 3.76 52
-1.026 6.149 8.419 2 C 4.87 53
3.807 7.38 9.309 2 C 2.74 54
6.105 0.005 9.731 2 C 2.97 55
5.834 1.366 9.731 2 C 3.82 56
4.503 1.845 9.53 2 C 4.37 57
3.437 0.928 9.374 2 C 3.87 58
3.757 9.573 9.384 2 C 2.9 59
5.066 9.109 9.525 2 C 2.87 60
6.959 2.352 9.938 2 C 5.03 61
4.213 3.312 9.475 2 C 6.42 62
8.127 4.921 9.399 2 C 2.92 63
6.671 6.255 9.525 0 Co 2.43 64
9.618 7.96 12.942 1 H 4.58 65
9.034 8.251 5.726 1 H 4.42 66
6.907 6.903 5.406 1 H 3.95 67
4.303 3.108 6.578 1 H 3.79 68
4.557 5.091 13.12 1 H 4.26 69
7.18 4.6 12.123 1 H 3.71 70
5.652 8.4 12.356 1 H 5.13 71
5.194 7.426 13.54 1 H 5.13 72
4.74 7.124 12.038 1 H 5.13 73
6.77 6.596 15.188 1 H 7.19 74
6.822 8.137 14.757 1 H 7.19 75
8.099 7.453 15.437 1 H 7.19 76
9.224 5.561 12.657 1 H 5.05 77
8.27 4.91 13.757 1 H 5.05 78
10.584 4.935 16.091 1 H 8.92 79
9.561 4.137 15.292 1 H 8.92 80
7.337 9.624 13.168 1 H 5.84 81
8.503 0.062 12.168 1 H 5.84 82
10.055 9.927 14.123 1 H 10.34 83
8.742 9.833 15.042 1 H 10.34 84
10.022 3.268 14.388 1 H 19.74 85
10.672 1.957 14.816 1 H 19.74 86
11.294 8.641 9.976 1 H 5.92 87
10.904 8.38 11.508 1 H 5.92 88
10.52 9.768 10.808 1 H 5.92 89
9.853 0.559 8.173 1 H 5.05 90
10.753 0.176 6.908 1 H 5.05 91
11.249 9.807 8.384 1 H 5.05 92
11.32 7.249 8.258 1 H 4.18 93
10.283 6.543 7.267 1 H 4.18 94
13.506 8.167 5.901 1 H 5.61 95
13.19 8.098 7.39 1 H 5.61 96
7.705 0.231 7.374 1 H 5.29 97
8.611 0.561 6.099 1 H 5.29 98
6.928 9.463 4.72 1 H 9.47 99
5.998 9.383 6.024 1 H 9.47 100
4.973 2.583 5.992 1 H 25.66 101
4.999 1.268 6.765 1 H 25.66 102
7.059 4.197 4.836 1 H 5.84 103
5.925 3.069 4.797 1 H 5.84 104
6.755 3.323 6.141 1 H 5.84 105
4.038 6.103 4.843 1 H 6.55 106
4.403 4.832 3.939 1 H 6.55 107
5.471 6.007 4.137 1 H 6.55 108
2.345 4.325 7.494 1 H 4.66 109
2.83 5.602 6.662 1 H 4.66 110
1.099 4.391 5.5 1 H 6.08 111
2.43 4.506 4.616 1 H 6.08 112
2.509 1.268 4.001 1 H 9.24 113
2.685 2.691 3.483 1 H 9.24 114
3.371 2.351 8.248 1 H 5.53 115
2.597 2.9 9.536 1 H 5.53 116
3.8 1.857 9.708 1 H 5.53 117
5.523 1.643 12.763 1 H 6.55 118
6.532 2.352 11.744 1 H 6.55 119
5.289 1.51 11.187 1 H 6.55 120
6.323 3.057 14.104 1 H 5.76 121
6.378 4.543 14.702 1 H 5.76 122
3.98 2.178 16.363 1 H 11.53 123
5.277 1.82 15.651 1 H 11.53 124
3.299 2.627 13.21 1 H 5.13 125
3.024 2.237 11.689 1 H 5.13 126
2.49 4.848 12.786 1 H 5.92 127
2.196 4.44 11.262 1 H 5.92 128
0.574 4.965 13.799 1 H 5.68 129
-1.223 4.101 14.903 1 H 6.95 130
-1.213 2.853 13.9 1 H 6.95 131
-2.089 4.309 12.161 1 H 5.68 132
-3.677 4.142 14.56 1 H 8.45 133
-3.66 3.03 13.411 1 H 8.45 134
-4.284 4.474 13.116 1 H 8.45 135
1.134 9.241 8.937 1 H 3.55 136
0.852 9.063 11.229 1 H 4.11 137
-1.002 8.075 10.197 1 H 4.26 138
0.527 5.705 9.682 1 H 4.5 139
-1.709 5.67 8.954 1 H 5.84 140
-1.445 6.975 8.073 1 H 5.84 141
1.673 7.279 12.239 1 H 5.61 142
-0.097 5.748 6.862 1 H 8.92 143
3.506 6.48 9.261 1 H 3.32 144
6.99 9.691 9.87 1 H 3.55 145
2.542 1.224 9.271 1 H 4.66 146
7.816 1.88 9.905 1 H 7.58 147
6.857 2.785 10.812 1 H 7.58 148
6.931 3.03 9.232 1 H 7.58 149
4.384 3.713 10.355 1 H 9.63 150
3.273 3.45 9.232 1 H 9.63 151
4.79 3.734 8.808 1 H 9.63 152
8.872 5.194 9.973 1 H 4.42 153
8.436 4.861 8.471 1 H 4.42 154
7.793 4.046 9.688 1 H 4.42 155
0.553 2.335 7.581 1 H 11.05 156
-0.181 2.67 8.873 1 H 11.05 157
0.838 7.524 14.605 1 H 8.61 158
2.129 6.716 14.547 1 H 8.61 159
-0.397 8.664 13.984 1 H 14.69 160
-0.969 8.228 15.34 1 H 14.69 161
11.799 8.221 14.46 1 H 18.55 162
12.758 8.348 13.281 1 H 18.55 163
3.624 6.143 15.661 1 H 16.66 164
3.076 7.302 16.486 1 H 16.66 165
3.546 0.825 6.209 1 H 8.45 166
3.164 0.545 6.61 1 H 8.45 167
6.561 4.524 5.189 1 H 28.11 168
5.229 4.761 4.49 1 H 28.11 169
15.711 9.276 4.108 1 H 22.74 170
14.491 8.086 4.791 1 H 22.74 171
-0.119 1.746 11.711 1 H 20.29 172
-1.21 1.568 10.702 1 H 20.29 173
7.377 7.018 11.088 3 N 2.82 174
7.788 7.412 8.473 3 N 2.72 175
5.785 5.402 8.053 3 N 2.55 176
5.794 5.125 10.734 3 N 2.66 177
10.036 4.868 15.408 3 N 7.4 178
9.986 2.393 14.479 3 N 16.53 179
12.936 8.008 6.553 3 N 4.71 180
5.302 1.776 6.111 3 N 21.53 181
2.469 2.138 4.134 3 N 7.69 182
4.622 2.388 15.803 3 N 9.58 183
0.211 4.229 13.478 3 N 4.76 184
2.972 8.442 9.233 3 N 2.83 185
5.07 7.708 9.457 3 N 2.66 186
10.617 6.83 14.779 4 O 7.76 187
8.013 2.328 13.67 4 O 25.82 188
11.32 7.495 5.106 4 O 5.87 189
6.642 1.974 4.474 4 O 11.11 190
1.771 1.845 6.256 4 O 5.47 191
3.715 4.405 15.361 4 O 7.13 192
0.475 2.471 12.116 4 O 11.53 193
-3.169 6.686 11.213 4 O 9.03 194
-2.322 8.297 12.845 4 O 6.79 195
-0.715 6.688 11.609 4 O 4.52 196
-2.141 5.893 13.422 4 O 4.9 197
1.074 7.304 8.558 4 O 3.49 198
1.935 7.39 11.45 4 O 3.75 199
-0.662 5.343 7.334 4 O 5.92 200
-0.226 2.707 7.94 4 O 7.34 201
1.344 6.933 14.086 4 O 5.76 202
-0.553 8.865 14.864 4 O 9.79 203
12.53 8.677 14.123 4 O 12.34 204
3.551 7.075 15.716 4 O 11.08 205
3.574 0.248 6.926 4 O 5.61 206
5.638 4.607 5.315 4 O 18.77 207
15.331 8.74 4.911 4 O 15.16 208
-0.282 1.742 10.795 4 O 13.55 209
7.163 6.862 22.267 4 O 9.4 210
5.645 8.744 22.089 4 O 7.03 211
6.718 8.152 22.491 4 O 10.19 212
6.226 9.365 20.137 4 O 10.34 213
5.181 8.45 20.652 4 O 9.08 214
6.013 9.668 18.775 4 O 8.05 215
7.344 0.734 15.033 4 O 11.05 216
6.406 0.259 15.421 4 O 10.74 217
5.645 3.855 17.91 4 O 15 218
3.94 2.537 17.69 4 O 17.29 219
9.73 7.935 2.965 4 O 12.71 220
9.018 6.189 3.693 4 O 14.29 221
10.301 1.288 13.579 4 O 16.42 222
8.547 2.539 17.195 4 O 18 223
8.294 1.744 18.888 4 O 16.98 224
9.711 2.613 19.092 4 O 18.08 225
9.236 2.335 13.835 4 O 15.79 226
11.479 1.002 14.207 4 O 18.32 227
3.774 1.758 13.446 4 O 13.66 228
-2.15 6.979 12.251 5 P 5.27 229
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