[Pw_forum] premature termination of neb.x
Francesco Pelizza
francesco.pelizza at strath.ac.uk
Fri Sep 23 19:14:38 CEST 2016
The interruption occurs at the 7th day, I can't say if exactly at 168
hours or around, but not with a discrepancies of 2-3 days so far.
I use mpirun on 8 or 12 threads depending on the machine and I leave NEB
to default internal settings
Attached input file and first output as it came with the interruption.
the command is normally:
""mpirun -np 8 neb.x -inp input_file.in >output_file.out""
So potentially it could be just and hardware fail? sounds reasonable,
the only strange thing is that I have the crash in a week and not
casually, but I appreciate the information you gave me
Thank you
On 23/09/16 17:57, Paolo Giannozzi wrote:
> On Fri, Sep 23, 2016 at 5:48 PM, Francesco Pelizza
> <francesco.pelizza at strath.ac.uk
> <mailto:francesco.pelizza at strath.ac.uk>> wrote:
>
> After 7 days, neb.x stops to work, no closing/cleaning comments,
>
> nothing else, just it stops to work.
>
>
> reproducibly, for all jobs, after exactly 7 days and never 9 or 4?
> under which conditions? serial, parallel, with image parallelization,
> ... ?
>
> A parallel code may hang if any two processes that should go in
> parallel for some reason don't. This may be caused by subtle buildups
> of numerical differences, coupled to replicated checks; or by a
> process dying for whatever reason.
>
> Paolo
>
>
> I happens with several systems, is not a problem of convergence of a
> determined image or anything else, the output file is just
> interrupted/truncated.
>
>
> I can anyway easily restart the job, its not the issue of loosing CPU
> time, but when you queue for HPC it becomes a problem.
>
>
> Anyway, Somebody encountered that problem? Is a known problem?
>
> Some feedback?
>
>
> Thank you
>
>
> Francesco Pelizza
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax +39-0432-558222
> <tel:%2B39-0432-558222>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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BEGIN
BEGIN_PATH_INPUT
&PATH
opt_scheme= 'quick-min', restart_mode= 'from_scratch', string_method= 'neb', nstep_path= 5550, num_of_images= 10, CI_scheme= 'no-CI', restart_mode= 'restart',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix= 'apvdf_2', pseudo_dir= './PseudoUsvdW-DF', outdir= './temp', disk_io= 'high',
etot_conv_thr=1.0d-4, forc_conv_thr=1.0d-3, tstress=.true., tprnfor=.true.,
/
&SYSTEM
ibrav= 8, celldm(1)= 9.476724, celldm(2)= 1.930303, celldm(3)= 0.945855, nat= 24, ntyp= 3, ecutwfc= 80.0, ecutrho= 800.0,
input_dft='vdW-DF',
/
&ELECTRONS
conv_thr=1.0d-8,
/
&IONS
/
ATOMIC_SPECIES
F 18.9984032 F.pbe-n-rrkjus_psl.0.1.UPF
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {crystal}
C 0.320748708 0.189632478 0.191701629
C 0.233696717 0.190681522 0.880081026
F 0.599188878 0.172329824 0.207524684
F 0.215260443 0.064948951 0.301341462
H 0.016119962 0.185093992 0.874008758
H 0.309820988 0.095030043 0.788958450
C -0.320746722 0.689632490 0.308301497
C -0.233697448 0.690681463 -0.380081321
F -0.599186374 0.672330284 0.292502795
F -0.215255783 0.564949418 0.198657820
H -0.016122956 0.685094266 -0.374010080
H -0.309823080 0.595030126 -0.288958606
C -0.320748708 -0.189632478 -0.191701629
C -0.233696717 -0.190681522 -0.880081026
F -0.599188878 -0.172329824 -0.207524684
F -0.215260443 -0.064948951 -0.301341462
H -0.016119962 -0.185093992 -0.874008758
H -0.309820988 -0.095030043 -0.788958450
C 0.320746722 0.310367510 0.691698503
C 0.233697448 0.309318537 1.380081321
F 0.599186374 0.327669716 0.707497205
F 0.215255783 0.435050582 0.801342180
H 0.016122956 0.314905734 1.374010080
H 0.309823080 0.404969874 1.288958606
LAST_IMAGE
ATOMIC_POSITIONS {crystal}
C 0.324426092 0.188488614 0.197877111
C 0.234569297 0.189979332 0.885923835
F 0.604597415 0.172770702 0.211622721
F 0.221883389 0.061055596 0.309392086
H 0.015486216 0.186538233 0.881209353
H 0.308037592 0.092572051 0.792504426
C 0.824426092 -0.188488614 -0.197877111
C 0.734569297 -0.189979332 -0.885923835
F 1.104597415 -0.172770702 -0.211622721
F 0.721883389 -0.061055596 -0.309392086
H 0.515486216 -0.186538233 -0.881209353
H 0.808037592 -0.092572051 -0.792504426
C 0.324426092 0.311511386 0.697877111
C 0.234569297 0.310020668 1.385923835
F 0.604597415 0.327229298 0.711622721
F 0.221883389 0.438944404 0.809392086
H 0.015486216 0.313461767 1.381209353
H 0.308037592 0.407427949 1.292504426
C 0.824426092 0.688488614 0.302122889
C 0.734569297 0.689979332 -0.385923835
F 1.104597415 0.672770702 0.288377279
F 0.721883389 0.561055596 0.190607914
H 0.515486216 0.686538233 -0.381209353
H 0.808037592 0.592572051 -0.292504426
END_POSITIONS
K_POINTS automatic
3 2 4 0 0 0
END_ENGINE_INPUT
END
-------------- next part --------------
Program NEB v.5.4.0 starts on 7Sep2016 at 10:37:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
parsing_file_name: apvdf.NEB-UsvdW-DF-80.0-10.0-3-2-4-A9.476724-B18.292945-C8.96361-0-0-0-8.in
Reading input from pw_1.in
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = VDW-DF ( 1 4 4 0 1 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Reading input from pw_2.in
Warning: card &IONS ignored
Warning: card / ignored
IMPORTANT: XC functional enforced from input :
Exchange-correlation = VDW-DF ( 1 4 4 0 1 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
WARNING: atom 7 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 8 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 9 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 10 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 11 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 12 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 13 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 14 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 15 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 16 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 17 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 18 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 19 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 20 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 21 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 22 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 23 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
WARNING: atom 24 moved more than 1/2 alat from image 1 to image 2
You can set minimum_image to true to avoid jumps in the path
initial path length = 73.0493 bohr
initial inter-image distance = 8.1166 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = quick-min
num_of_images = 10
nstep_path = 550
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.0500 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 1.7 self-consistency for image 1
tcpu = 753.0 self-consistency for image 2
tcpu = 1938.4 self-consistency for image 3
tcpu = 2724.4 self-consistency for image 4
tcpu = 3470.2 self-consistency for image 5
tcpu = 4303.5 self-consistency for image 6
tcpu = 5288.3 self-consistency for image 7
tcpu = 6178.9 self-consistency for image 8
tcpu = 7002.4 self-consistency for image 9
tcpu = 7594.2 self-consistency for image 10
activation energy (->) = ********** eV
activation energy (<-) = ********** eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6776.0262304 22.315212 F
3 -6642.1356709 199.384363 F
4 -6010.7988054 ********** F
5 -1419.9956593 ********** F
6 -1217.0795247 ********** F
7 -5903.1605712 ********** F
8 -6440.2753651 640.179869 F
9 -6765.1625007 35.286215 F
10 -6808.4980068 0.538717 T
path length = 73.049 bohr
inter-image distance = 8.117 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 8001.2 self-consistency for image 2
tcpu = 8845.6 self-consistency for image 3
tcpu = 10190.2 self-consistency for image 4
tcpu = 11085.7 self-consistency for image 5
tcpu = 11866.4 self-consistency for image 6
tcpu = 12613.8 self-consistency for image 7
tcpu = 13490.1 self-consistency for image 8
tcpu = 14323.9 self-consistency for image 9
activation energy (->) = ********** eV
activation energy (<-) = ********** eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6787.2459685 5.935150 F
3 -6718.2301757 41.550422 F
4 -6457.4574539 250.409820 F
5 -4679.9252912 ********** F
6 -4341.9909219 ********** F
7 -6331.9094203 228.447358 F
8 -6609.6007891 119.960179 F
9 -6780.1564457 17.026155 F
10 -6808.4980068 0.538717 T
path length = 73.236 bohr
inter-image distance = 8.137 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 15330.8 self-consistency for image 2
tcpu = 16387.1 self-consistency for image 3
tcpu = 17995.7 self-consistency for image 4
tcpu = 18899.8 self-consistency for image 5
tcpu = 19744.3 self-consistency for image 6
tcpu = 20632.0 self-consistency for image 7
tcpu = 21730.9 self-consistency for image 8
tcpu = 22666.7 self-consistency for image 9
activation energy (->) = ********** eV
activation energy (<-) = ********** eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6790.5133011 4.004904 F
3 -6745.8836216 18.103692 F
4 -6622.8106454 96.692356 F
5 -5795.5239656 598.518814 F
6 -5490.3245122 668.132021 F
7 -6505.1368918 104.591965 F
8 -6682.7350187 88.314300 F
9 -6786.1106271 6.663593 F
10 -6808.4980068 0.538717 T
path length = 73.631 bohr
inter-image distance = 8.181 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 24182.9 self-consistency for image 2
tcpu = 24923.2 self-consistency for image 3
tcpu = 26282.3 self-consistency for image 4
tcpu = 27158.6 self-consistency for image 5
tcpu = 27987.5 self-consistency for image 6
tcpu = 28849.3 self-consistency for image 7
tcpu = 30010.7 self-consistency for image 8
tcpu = 31317.8 self-consistency for image 9
activation energy (->) = 790.812265 eV
activation energy (<-) = 790.752603 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6792.0914648 3.710598 F
3 -6758.2155896 10.048579 F
4 -6690.0580771 43.744843 F
5 -6253.4299568 262.993436 F
6 -6017.7454041 341.765764 F
7 -6592.7690969 60.870418 F
8 -6716.3186133 45.513416 F
9 -6789.1996738 6.426736 F
10 -6808.4980068 0.538717 T
path length = 74.302 bohr
inter-image distance = 8.256 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 32487.8 self-consistency for image 2
tcpu = 33263.4 self-consistency for image 3
tcpu = 35332.3 self-consistency for image 4
tcpu = 36300.5 self-consistency for image 5
tcpu = 37120.6 self-consistency for image 6
tcpu = 38032.6 self-consistency for image 7
tcpu = 39274.9 self-consistency for image 8
tcpu = 41155.0 self-consistency for image 9
activation energy (->) = 520.123940 eV
activation energy (<-) = 520.064278 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6793.4423842 3.052912 F
3 -6765.5280292 6.578470 F
4 -6720.1817954 26.266765 F
5 -6458.3409779 145.656748 F
6 -6288.4337291 171.712038 F
7 -6645.2572795 41.300179 F
8 -6733.9777497 28.459700 F
9 -6791.7454826 7.529850 F
10 -6808.4980068 0.538717 T
path length = 75.097 bohr
inter-image distance = 8.344 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 41778.4 self-consistency for image 2
tcpu = 42496.7 self-consistency for image 3
tcpu = 43826.8 self-consistency for image 4
tcpu = 45082.2 self-consistency for image 5
tcpu = 46075.6 self-consistency for image 6
tcpu = 47473.2 self-consistency for image 7
tcpu = 48657.4 self-consistency for image 8
tcpu = 49808.0 self-consistency for image 9
activation energy (->) = 364.380475 eV
activation energy (<-) = 364.320813 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6794.3599743 3.957659 F
3 -6770.6013549 5.330006 F
4 -6736.3955415 16.767600 F
5 -6562.8156175 92.844618 F
6 -6444.1771943 101.901025 F
7 -6679.8942741 31.160843 F
8 -6744.4548908 15.980742 F
9 -6794.3943363 3.982031 F
10 -6808.4980068 0.538717 T
path length = 76.209 bohr
inter-image distance = 8.468 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 50433.1 self-consistency for image 2
tcpu = 50996.0 self-consistency for image 3
tcpu = 52359.9 self-consistency for image 4
tcpu = 53417.4 self-consistency for image 5
tcpu = 54370.8 self-consistency for image 6
tcpu = 55817.3 self-consistency for image 7
tcpu = 57335.6 self-consistency for image 8
tcpu = 58702.4 self-consistency for image 9
activation energy (->) = 264.766223 eV
activation energy (<-) = 264.706561 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6795.0653902 2.381267 F
3 -6774.1266081 7.284739 F
4 -6746.7866851 10.115859 F
5 -6623.2991382 57.151131 F
6 -6543.7914457 70.598474 F
7 -6703.9996095 23.359968 F
8 -6752.3544260 17.139470 F
9 -6796.4000581 3.161391 F
10 -6808.4980068 0.538717 T
path length = 77.251 bohr
inter-image distance = 8.583 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 59325.6 self-consistency for image 2
tcpu = 59924.7 self-consistency for image 3
tcpu = 60887.0 self-consistency for image 4
tcpu = 62238.7 self-consistency for image 5
tcpu = 63250.6 self-consistency for image 6
tcpu = 64381.1 self-consistency for image 7
tcpu = 65866.7 self-consistency for image 8
tcpu = 67219.5 self-consistency for image 9
activation energy (->) = 197.741729 eV
activation energy (<-) = 197.682066 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6795.5693427 2.427335 F
3 -6777.0710140 9.575313 F
4 -6754.2086677 5.941914 F
5 -6664.5112819 37.205762 F
6 -6610.8159407 45.732555 F
7 -6721.2897460 17.284280 F
8 -6758.3387204 8.288573 F
9 -6797.5211692 2.821688 F
10 -6808.4980068 0.538717 T
path length = 78.505 bohr
inter-image distance = 8.723 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 67842.5 self-consistency for image 2
tcpu = 68417.2 self-consistency for image 3
tcpu = 69432.2 self-consistency for image 4
tcpu = 70520.1 self-consistency for image 5
tcpu = 71472.7 self-consistency for image 6
tcpu = 72818.8 self-consistency for image 7
tcpu = 74286.1 self-consistency for image 8
tcpu = 75466.8 self-consistency for image 9
activation energy (->) = 151.815821 eV
activation energy (<-) = 151.756159 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6796.0492295 2.880935 F
3 -6778.7741303 5.836889 F
4 -6760.2381477 6.461855 F
5 -6693.6590371 24.544475 F
6 -6656.7418481 33.246256 F
7 -6734.1583082 12.696019 F
8 -6763.0385884 11.713724 F
9 -6798.2794042 2.257842 F
10 -6808.4980068 0.538717 T
path length = 79.545 bohr
inter-image distance = 8.838 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 76058.7 self-consistency for image 2
tcpu = 76713.1 self-consistency for image 3
tcpu = 77402.3 self-consistency for image 4
tcpu = 78300.8 self-consistency for image 5
tcpu = 79210.8 self-consistency for image 6
tcpu = 80972.7 self-consistency for image 7
tcpu = 82532.0 self-consistency for image 8
tcpu = 83545.1 self-consistency for image 9
activation energy (->) = 119.809378 eV
activation energy (<-) = 119.749716 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6796.4024556 3.094714 F
3 -6780.6843294 6.693545 F
4 -6765.5418191 5.508242 F
5 -6714.2815843 14.363294 F
6 -6688.7482910 24.836707 F
7 -6744.1872322 9.804391 F
8 -6766.6467608 14.611391 F
9 -6798.8975588 2.052567 F
10 -6808.4980068 0.538717 T
path length = 80.841 bohr
inter-image distance = 8.982 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 84165.7 self-consistency for image 2
tcpu = 84724.8 self-consistency for image 3
tcpu = 85693.5 self-consistency for image 4
tcpu = 86552.9 self-consistency for image 5
tcpu = 87473.0 self-consistency for image 6
tcpu = 88984.2 self-consistency for image 7
tcpu = 90409.1 self-consistency for image 8
tcpu = 91410.1 self-consistency for image 9
activation energy (->) = 97.645335 eV
activation energy (<-) = 97.585673 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6796.7174129 1.736049 F
3 -6783.2694026 4.171142 F
4 -6770.0767765 4.403724 F
5 -6729.1988955 10.305473 F
6 -6710.9123341 17.684071 F
7 -6752.2257894 8.461387 F
8 -6768.7526362 11.266390 F
9 -6799.4608915 1.673484 F
10 -6808.4980068 0.538717 T
path length = 82.087 bohr
inter-image distance = 9.121 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 92053.1 self-consistency for image 2
tcpu = 92687.4 self-consistency for image 3
tcpu = 93625.7 self-consistency for image 4
tcpu = 94426.6 self-consistency for image 5
tcpu = 95385.2 self-consistency for image 6
tcpu = 96877.8 self-consistency for image 7
tcpu = 97986.1 self-consistency for image 8
tcpu = 99067.7 self-consistency for image 9
activation energy (->) = 82.305644 eV
activation energy (<-) = 82.245981 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6796.9777525 1.969651 F
3 -6785.2825675 7.016932 F
4 -6773.7441064 5.084783 F
5 -6740.1599847 8.247776 F
6 -6726.2520255 13.555270 F
7 -6758.7870402 7.138995 F
8 -6771.5901903 4.307023 F
9 -6799.8595648 1.986271 F
10 -6808.4980068 0.538717 T
path length = 83.553 bohr
inter-image distance = 9.284 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 99638.9 self-consistency for image 2
tcpu = 100246.2 self-consistency for image 3
tcpu = 101157.6 self-consistency for image 4
tcpu = 102011.6 self-consistency for image 5
tcpu = 102969.6 self-consistency for image 6
tcpu = 104234.0 self-consistency for image 7
tcpu = 105541.7 self-consistency for image 8
tcpu = 106506.9 self-consistency for image 9
activation energy (->) = 71.471512 eV
activation energy (<-) = 71.411850 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6797.2230413 2.864365 F
3 -6785.9391950 6.855784 F
4 -6775.7257022 12.333835 F
5 -6748.4038147 6.673431 F
6 -6737.0861567 10.189546 F
7 -6764.0646547 6.072188 F
8 -6774.0030846 5.097900 F
9 -6800.1320828 1.210834 F
10 -6808.4980068 0.538717 T
path length = 84.803 bohr
inter-image distance = 9.423 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 107078.7 self-consistency for image 2
tcpu = 107728.0 self-consistency for image 3
tcpu = 108460.7 self-consistency for image 4
tcpu = 109136.1 self-consistency for image 5
tcpu = 110162.2 self-consistency for image 6
tcpu = 111439.6 self-consistency for image 7
tcpu = 112505.2 self-consistency for image 8
tcpu = 113426.7 self-consistency for image 9
activation energy (->) = 63.461781 eV
activation energy (<-) = 63.402119 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6797.4076504 2.994081 F
3 -6786.9264940 2.112106 F
4 -6777.6422105 5.519730 F
5 -6754.8108968 5.676065 F
6 -6745.0958881 7.512542 F
7 -6768.4937155 4.325632 F
8 -6775.6745258 16.656508 F
9 -6800.3726209 1.104246 F
10 -6808.4980068 0.538717 T
path length = 86.038 bohr
inter-image distance = 9.560 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 113994.3 self-consistency for image 2
tcpu = 114621.8 self-consistency for image 3
tcpu = 115338.1 self-consistency for image 4
tcpu = 116058.8 self-consistency for image 5
tcpu = 116978.5 self-consistency for image 6
tcpu = 118331.0 self-consistency for image 7
tcpu = 119350.3 self-consistency for image 8
tcpu = 120189.3 self-consistency for image 9
activation energy (->) = 57.109143 eV
activation energy (<-) = 57.049481 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6797.6084146 1.602981 F
3 -6787.6958746 1.985982 F
4 -6778.8173958 3.628628 F
5 -6759.9788922 4.631125 F
6 -6751.4485263 5.715826 F
7 -6772.1328298 4.176381 F
8 -6776.3693636 10.513492 F
9 -6800.6023828 0.931506 F
10 -6808.4980068 0.538717 T
path length = 87.139 bohr
inter-image distance = 9.682 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 120754.5 self-consistency for image 2
tcpu = 121433.2 self-consistency for image 3
tcpu = 122180.4 self-consistency for image 4
tcpu = 122872.0 self-consistency for image 5
tcpu = 123946.0 self-consistency for image 6
tcpu = 125251.9 self-consistency for image 7
tcpu = 126197.1 self-consistency for image 8
tcpu = 127006.7 self-consistency for image 9
activation energy (->) = 51.670126 eV
activation energy (<-) = 51.610463 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6797.8003748 1.728539 F
3 -6788.6056866 1.768410 F
4 -6780.3342650 4.301133 F
5 -6764.2695194 3.627998 F
6 -6756.8875435 4.749724 F
7 -6774.5987008 7.431489 F
8 -6778.4975989 3.534921 F
9 -6800.8322414 1.738433 F
10 -6808.4980068 0.538717 T
path length = 88.408 bohr
inter-image distance = 9.823 bohr
------------------------------ iteration 17 ------------------------------
tcpu = 127574.0 self-consistency for image 2
tcpu = 128230.6 self-consistency for image 3
tcpu = 129052.8 self-consistency for image 4
tcpu = 129877.2 self-consistency for image 5
tcpu = 130929.7 self-consistency for image 6
tcpu = 132353.6 self-consistency for image 7
tcpu = 133071.5 self-consistency for image 8
tcpu = 133886.1 self-consistency for image 9
activation energy (->) = 46.712369 eV
activation energy (<-) = 46.652707 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6798.0265213 2.541714 F
3 -6788.8952965 6.794138 F
4 -6781.4852209 8.121041 F
5 -6767.9058885 2.759467 F
6 -6761.8452998 4.327052 F
7 -6775.3258377 8.027221 F
8 -6779.7654978 3.559050 F
9 -6800.9955966 1.217252 F
10 -6808.4980068 0.538717 T
path length = 89.517 bohr
inter-image distance = 9.946 bohr
------------------------------ iteration 18 ------------------------------
tcpu = 134424.6 self-consistency for image 2
tcpu = 135250.7 self-consistency for image 3
tcpu = 135920.4 self-consistency for image 4
tcpu = 136614.3 self-consistency for image 5
tcpu = 137653.7 self-consistency for image 6
tcpu = 139115.6 self-consistency for image 7
tcpu = 139683.9 self-consistency for image 8
tcpu = 140463.4 self-consistency for image 9
activation energy (->) = 42.101678 eV
activation energy (<-) = 42.042015 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6798.1490350 3.717706 F
3 -6789.4683078 1.456351 F
4 -6782.5075947 4.965011 F
5 -6771.0333914 2.166059 F
6 -6766.4559914 3.987272 F
7 -6776.9466117 2.578000 F
8 -6781.1734488 6.157841 F
9 -6801.1172027 0.823824 F
10 -6808.4980068 0.538717 T
path length = 90.432 bohr
inter-image distance = 10.048 bohr
------------------------------ iteration 19 ------------------------------
tcpu = 140959.0 self-consistency for image 2
tcpu = 141784.8 self-consistency for image 3
tcpu = 142430.8 self-consistency for image 4
tcpu = 143150.4 self-consistency for image 5
tcpu = 144213.5 self-consistency for image 6
tcpu = 145395.0 self-consistency for image 7
tcpu = 146074.7 self-consistency for image 8
tcpu = 146737.6 self-consistency for image 9
activation energy (->) = 37.856437 eV
activation energy (<-) = 37.796775 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6798.3948097 2.206415 F
3 -6789.6045419 1.293823 F
4 -6783.1045194 2.675070 F
5 -6773.6834496 2.440354 F
6 -6770.7012323 3.798575 F
7 -6777.6867110 2.859476 F
8 -6781.3320228 18.642065 F
9 -6801.2123764 0.854233 F
10 -6808.4980068 0.538717 T
path length = 91.280 bohr
inter-image distance = 10.142 bohr
------------------------------ iteration 20 ------------------------------
tcpu = 147269.6 self-consistency for image 2
tcpu = 147892.6 self-consistency for image 3
tcpu = 148597.1 self-consistency for image 4
tcpu = 149288.4 self-consistency for image 5
tcpu = 150433.0 self-consistency for image 6
tcpu = 151698.6 self-consistency for image 7
tcpu = 152319.2 self-consistency for image 8
tcpu = 153100.1 self-consistency for image 9
activation energy (->) = 34.036365 eV
activation energy (<-) = 33.976702 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6798.5690099 2.446570 F
3 -6789.7943186 1.320489 F
4 -6783.6762141 3.597954 F
5 -6774.8585244 7.383848 F
6 -6774.5213045 3.669723 F
7 -6778.6411720 3.784888 F
8 -6780.7861830 15.579186 F
9 -6801.3348563 0.837594 F
10 -6808.4980068 0.538717 T
path length = 92.192 bohr
inter-image distance = 10.244 bohr
------------------------------ iteration 21 ------------------------------
tcpu = 153638.4 self-consistency for image 2
tcpu = 154691.7 self-consistency for image 3
tcpu = 155403.5 self-consistency for image 4
tcpu = 156264.3 self-consistency for image 5
tcpu = 156923.0 self-consistency for image 6
tcpu = 157965.3 self-consistency for image 7
tcpu = 158613.9 self-consistency for image 8
tcpu = 159277.7 self-consistency for image 9
activation energy (->) = 32.266721 eV
activation energy (<-) = 32.207059 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6798.8573695 3.798673 F
3 -6789.9491061 3.227736 F
4 -6784.0913375 5.093335 F
5 -6776.2909478 2.904890 F
6 -6777.8521487 4.083863 F
7 -6779.2358882 6.001261 F
8 -6783.4669752 10.250043 F
9 -6801.4698995 1.468703 F
10 -6808.4980068 0.538717 T
path length = 92.731 bohr
inter-image distance = 10.303 bohr
------------------------------ iteration 22 ------------------------------
tcpu = 159822.8 self-consistency for image 2
tcpu = 160391.8 self-consistency for image 3
tcpu = 161007.0 self-consistency for image 4
tcpu = 161661.0 self-consistency for image 5
tcpu = 162355.6 self-consistency for image 6
tcpu = 163636.3 self-consistency for image 7
tcpu = 164194.3 self-consistency for image 8
tcpu = 164909.7 self-consistency for image 9
activation energy (->) = 31.483013 eV
activation energy (<-) = 31.423350 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6799.3378309 3.503618 F
3 -6790.0110082 4.122132 F
4 -6784.5367192 3.541984 F
5 -6777.0746565 2.524027 F
6 -6780.8599463 3.454966 F
7 -6780.2145774 3.574947 F
8 -6783.9361309 10.064872 F
9 -6801.6089752 1.467554 F
10 -6808.4980068 0.538717 T
path length = 93.270 bohr
inter-image distance = 10.363 bohr
------------------------------ iteration 23 ------------------------------
tcpu = 165464.5 self-consistency for image 2
tcpu = 165987.7 self-consistency for image 3
tcpu = 166612.8 self-consistency for image 4
tcpu = 167339.0 self-consistency for image 5
tcpu = 168055.4 self-consistency for image 6
tcpu = 169058.9 self-consistency for image 7
tcpu = 169747.3 self-consistency for image 8
tcpu = 170351.6 self-consistency for image 9
activation energy (->) = 30.494446 eV
activation energy (<-) = 30.434784 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6799.7647153 4.185309 F
3 -6790.1454072 2.873981 F
4 -6784.8636274 2.351907 F
5 -6778.0632229 5.177365 F
6 -6783.0092116 4.058246 F
7 -6781.0020056 4.001529 F
8 -6784.9061208 9.121886 F
9 -6801.7220507 0.726487 F
10 -6808.4980068 0.538717 T
path length = 93.915 bohr
inter-image distance = 10.435 bohr
------------------------------ iteration 24 ------------------------------
tcpu = 170851.6 self-consistency for image 2
tcpu = 171350.0 self-consistency for image 3
tcpu = 171944.3 self-consistency for image 4
tcpu = 172621.8 self-consistency for image 5
tcpu = 173441.5 self-consistency for image 6
tcpu = 174549.5 self-consistency for image 7
tcpu = 175252.1 self-consistency for image 8
tcpu = 175919.4 self-consistency for image 9
activation energy (->) = 29.730210 eV
activation energy (<-) = 29.670548 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6800.0857282 2.526124 F
3 -6790.2454012 1.400706 F
4 -6785.2163296 3.154476 F
5 -6778.8274590 6.806740 F
6 -6784.0334005 4.318451 F
7 -6782.1408893 4.762148 F
8 -6785.0770960 10.354140 F
9 -6801.8275454 0.734686 F
10 -6808.4980068 0.538717 T
path length = 94.590 bohr
inter-image distance = 10.510 bohr
------------------------------ iteration 25 ------------------------------
tcpu = 176489.8 self-consistency for image 2
tcpu = 176999.5 self-consistency for image 3
tcpu = 177571.2 self-consistency for image 4
tcpu = 178475.9 self-consistency for image 5
tcpu = 179133.1 self-consistency for image 6
tcpu = 179732.4 self-consistency for image 7
tcpu = 180556.5 self-consistency for image 8
tcpu = 181118.1 self-consistency for image 9
activation energy (->) = 28.875981 eV
activation energy (<-) = 28.816319 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6800.3659352 2.006669 F
3 -6790.3179637 1.766210 F
4 -6785.5124942 4.282735 F
5 -6779.6816881 3.731166 F
6 -6784.8410959 2.511829 F
7 -6782.7589369 6.108033 F
8 -6785.5646982 12.898379 F
9 -6801.9825459 0.674264 F
10 -6808.4980068 0.538717 T
path length = 95.042 bohr
inter-image distance = 10.560 bohr
------------------------------ iteration 26 ------------------------------
tcpu = 181655.7 self-consistency for image 2
tcpu = 182158.9 self-consistency for image 3
tcpu = 182776.3 self-consistency for image 4
tcpu = 183423.3 self-consistency for image 5
tcpu = 184136.8 self-consistency for image 6
tcpu = 184962.8 self-consistency for image 7
tcpu = 185509.0 self-consistency for image 8
tcpu = 186172.3 self-consistency for image 9
activation energy (->) = 28.186517 eV
activation energy (<-) = 28.126854 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6800.6780482 2.218052 F
3 -6790.3796887 2.701900 F
4 -6785.8456579 3.008484 F
5 -6780.3711526 2.906536 F
6 -6785.7848701 2.325494 F
7 -6783.7579495 3.004066 F
8 -6784.9964173 13.981882 F
9 -6802.1777735 1.309912 F
10 -6808.4980068 0.538717 T
path length = 95.558 bohr
inter-image distance = 10.618 bohr
------------------------------ iteration 27 ------------------------------
tcpu = 186723.3 self-consistency for image 2
tcpu = 187236.5 self-consistency for image 3
tcpu = 187858.7 self-consistency for image 4
tcpu = 188597.3 self-consistency for image 5
tcpu = 189322.4 self-consistency for image 6
tcpu = 190192.5 self-consistency for image 7
tcpu = 190860.4 self-consistency for image 8
tcpu = 191434.8 self-consistency for image 9
activation energy (->) = 27.330132 eV
activation energy (<-) = 27.270470 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6800.9268021 3.968008 F
3 -6790.4306795 3.351402 F
4 -6786.1059791 2.264974 F
5 -6781.2275370 4.837746 F
6 -6787.0182727 2.194889 F
7 -6784.4816087 2.845713 F
8 -6785.6802348 18.267522 F
9 -6802.3282870 1.659679 F
10 -6808.4980068 0.538717 T
path length = 96.188 bohr
inter-image distance = 10.688 bohr
------------------------------ iteration 28 ------------------------------
tcpu = 191998.0 self-consistency for image 2
tcpu = 192511.8 self-consistency for image 3
tcpu = 193089.8 self-consistency for image 4
tcpu = 193771.9 self-consistency for image 5
tcpu = 194627.9 self-consistency for image 6
tcpu = 195766.6 self-consistency for image 7
tcpu = 196411.5 self-consistency for image 8
tcpu = 197536.8 self-consistency for image 9
activation energy (->) = 26.653703 eV
activation energy (<-) = 26.594041 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6801.1382969 2.455384 F
3 -6790.5396399 1.714377 F
4 -6786.3873467 2.940446 F
5 -6781.9039660 6.596339 F
6 -6788.0687404 3.454714 F
7 -6785.3062973 4.196025 F
8 -6784.1165274 17.195106 F
9 -6802.4764572 0.592584 F
10 -6808.4980068 0.538717 T
path length = 96.812 bohr
inter-image distance = 10.757 bohr
------------------------------ iteration 29 ------------------------------
tcpu = 198246.8 self-consistency for image 2
tcpu = 198849.7 self-consistency for image 3
tcpu = 199675.0 self-consistency for image 4
tcpu = 200903.1 self-consistency for image 5
tcpu = 201844.0 self-consistency for image 6
tcpu = 202763.6 self-consistency for image 7
tcpu = 203955.3 self-consistency for image 8
tcpu = 204522.8 self-consistency for image 9
activation energy (->) = 25.902211 eV
activation energy (<-) = 25.842549 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6801.3144200 1.270861 F
3 -6790.6067091 1.730143 F
4 -6786.6299408 3.758915 F
5 -6782.6554579 3.362715 F
6 -6788.6187547 2.775066 F
7 -6785.9177768 5.028272 F
8 -6786.3089191 15.582744 F
9 -6802.6111876 0.557125 F
10 -6808.4980068 0.538717 T
path length = 97.232 bohr
inter-image distance = 10.804 bohr
------------------------------ iteration 30 ------------------------------
tcpu = 205050.0 self-consistency for image 2
tcpu = 205544.2 self-consistency for image 3
tcpu = 206199.8 self-consistency for image 4
tcpu = 206891.4 self-consistency for image 5
tcpu = 207800.3 self-consistency for image 6
tcpu = 208384.1 self-consistency for image 7
tcpu = 208919.7 self-consistency for image 8
tcpu = 209573.3 self-consistency for image 9
activation energy (->) = 25.312981 eV
activation energy (<-) = 25.253319 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6801.5082994 1.674335 F
3 -6790.6804891 2.353507 F
4 -6786.9051882 2.608255 F
5 -6783.2446881 3.140844 F
6 -6789.0617326 1.680460 F
7 -6786.7124811 2.754648 F
8 -6785.6463431 14.655808 F
9 -6802.7994788 0.777823 F
10 -6808.4980068 0.538717 T
path length = 97.646 bohr
inter-image distance = 10.850 bohr
------------------------------ iteration 31 ------------------------------
tcpu = 210270.3 self-consistency for image 2
tcpu = 211020.4 self-consistency for image 3
tcpu = 211909.5 self-consistency for image 4
tcpu = 212654.6 self-consistency for image 5
tcpu = 213338.9 self-consistency for image 6
tcpu = 213992.6 self-consistency for image 7
tcpu = 214659.3 self-consistency for image 8
tcpu = 215225.2 self-consistency for image 9
activation energy (->) = 24.681007 eV
activation energy (<-) = 24.621345 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6801.6860996 3.086059 F
3 -6790.7408387 3.395489 F
4 -6787.1289985 2.192684 F
5 -6783.8766619 4.471317 F
6 -6789.4977914 1.572949 F
7 -6787.3379395 2.501704 F
8 -6787.3914913 11.462269 F
9 -6803.0425134 1.034444 F
10 -6808.4980068 0.538717 T
path length = 98.172 bohr
inter-image distance = 10.908 bohr
------------------------------ iteration 32 ------------------------------
tcpu = 215756.1 self-consistency for image 2
tcpu = 216256.2 self-consistency for image 3
tcpu = 216774.5 self-consistency for image 4
tcpu = 217486.2 self-consistency for image 5
tcpu = 218330.1 self-consistency for image 6
tcpu = 219074.2 self-consistency for image 7
tcpu = 219738.8 self-consistency for image 8
tcpu = 220307.4 self-consistency for image 9
activation energy (->) = 24.250573 eV
activation energy (<-) = 24.190910 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6801.8208410 2.561624 F
3 -6790.8642053 1.840979 F
4 -6787.3694833 2.824737 F
5 -6784.3070964 5.389966 F
6 -6790.0430912 2.336384 F
7 -6788.0016427 4.236001 F
8 -6787.1370588 12.906197 F
9 -6803.2423826 1.769403 F
10 -6808.4980068 0.538717 T
path length = 98.698 bohr
inter-image distance = 10.966 bohr
------------------------------ iteration 33 ------------------------------
tcpu = 220847.7 self-consistency for image 2
tcpu = 221305.7 self-consistency for image 3
tcpu = 221843.9 self-consistency for image 4
tcpu = 222589.6 self-consistency for image 5
tcpu = 223278.3 self-consistency for image 6
tcpu = 224100.5 self-consistency for image 7
tcpu = 224774.4 self-consistency for image 8
tcpu = 225339.0 self-consistency for image 9
activation energy (->) = 23.776306 eV
activation energy (<-) = 23.716644 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6801.9590424 1.359502 F
3 -6790.9518333 1.867597 F
4 -6787.5793967 3.388303 F
5 -6784.7813630 2.523650 F
6 -6790.4614481 3.074826 F
7 -6788.4450867 4.295569 F
8 -6787.8274605 14.570713 F
9 -6803.3856480 0.654561 F
10 -6808.4980068 0.538717 T
path length = 99.102 bohr
inter-image distance = 11.011 bohr
------------------------------ iteration 34 ------------------------------
tcpu = 225829.9 self-consistency for image 2
tcpu = 226328.4 self-consistency for image 3
tcpu = 226870.8 self-consistency for image 4
tcpu = 227555.2 self-consistency for image 5
tcpu = 228266.2 self-consistency for image 6
tcpu = 228827.7 self-consistency for image 7
tcpu = 229376.6 self-consistency for image 8
tcpu = 230040.9 self-consistency for image 9
activation energy (->) = 23.414213 eV
activation energy (<-) = 23.354550 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.0806911 1.460230 F
3 -6791.0513603 2.506109 F
4 -6787.8179239 2.270509 F
5 -6785.1434563 2.568303 F
6 -6790.7657401 2.241529 F
7 -6789.0780461 2.881416 F
8 -6786.8258625 16.153095 F
9 -6803.5059192 0.663062 F
10 -6808.4980068 0.538717 T
path length = 99.466 bohr
inter-image distance = 11.052 bohr
------------------------------ iteration 35 ------------------------------
tcpu = 230535.8 self-consistency for image 2
tcpu = 230992.3 self-consistency for image 3
tcpu = 231541.2 self-consistency for image 4
tcpu = 232222.6 self-consistency for image 5
tcpu = 232946.3 self-consistency for image 6
tcpu = 233560.8 self-consistency for image 7
tcpu = 234233.8 self-consistency for image 8
tcpu = 234792.3 self-consistency for image 9
activation energy (->) = 23.012996 eV
activation energy (<-) = 22.953334 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.2085965 2.237194 F
3 -6791.1336122 3.447465 F
4 -6788.0188351 2.106635 F
5 -6785.5446728 3.480337 F
6 -6790.9896783 1.134634 F
7 -6789.5747399 2.563860 F
8 -6787.8035466 19.370140 F
9 -6803.6653489 0.741906 F
10 -6808.4980068 0.538717 T
path length = 99.921 bohr
inter-image distance = 11.102 bohr
------------------------------ iteration 36 ------------------------------
tcpu = 235288.7 self-consistency for image 2
tcpu = 235749.7 self-consistency for image 3
tcpu = 236248.4 self-consistency for image 4
tcpu = 236959.3 self-consistency for image 5
tcpu = 237745.2 self-consistency for image 6
tcpu = 238355.9 self-consistency for image 7
tcpu = 239028.2 self-consistency for image 8
tcpu = 239720.9 self-consistency for image 9
activation energy (->) = 22.703631 eV
activation energy (<-) = 22.643969 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.3057876 2.385985 F
3 -6791.2694056 1.898114 F
4 -6788.2344189 2.793025 F
5 -6785.8540381 4.481865 F
6 -6791.3162270 1.409361 F
7 -6790.0977923 3.989566 F
8 -6786.0067427 18.375143 F
9 -6803.8343948 1.116433 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.157 bohr
------------------------------ iteration 37 ------------------------------
tcpu = 240223.5 self-consistency for image 2
tcpu = 240680.8 self-consistency for image 3
tcpu = 241210.8 self-consistency for image 4
tcpu = 241921.2 self-consistency for image 5
tcpu = 242583.9 self-consistency for image 6
tcpu = 243368.8 self-consistency for image 7
tcpu = 244001.3 self-consistency for image 8
tcpu = 244559.0 self-consistency for image 9
activation energy (->) = 22.346434 eV
activation energy (<-) = 22.286772 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.4145461 1.303287 F
3 -6791.3634981 1.911045 F
4 -6788.4229722 3.164839 F
5 -6786.2112348 2.030190 F
6 -6791.7322821 1.654979 F
7 -6790.4573489 3.755280 F
8 -6788.5191572 14.818568 F
9 -6803.9704057 1.090828 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.207 bohr
------------------------------ iteration 38 ------------------------------
tcpu = 245052.4 self-consistency for image 2
tcpu = 245514.2 self-consistency for image 3
tcpu = 246021.5 self-consistency for image 4
tcpu = 246659.6 self-consistency for image 5
tcpu = 247261.7 self-consistency for image 6
tcpu = 247998.6 self-consistency for image 7
tcpu = 248548.2 self-consistency for image 8
tcpu = 249117.4 self-consistency for image 9
activation energy (->) = 22.033281 eV
activation energy (<-) = 21.973618 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.5055731 1.313416 F
3 -6791.4603205 2.525632 F
4 -6788.6391109 1.969528 F
5 -6786.5243885 2.394262 F
6 -6792.0383782 3.506973 F
7 -6790.9711577 2.884737 F
8 -6788.0542720 13.847540 F
9 -6804.0659562 0.618380 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.252 bohr
------------------------------ iteration 39 ------------------------------
tcpu = 249566.3 self-consistency for image 2
tcpu = 250028.3 self-consistency for image 3
tcpu = 250563.1 self-consistency for image 4
tcpu = 251270.9 self-consistency for image 5
tcpu = 251968.6 self-consistency for image 6
tcpu = 252742.7 self-consistency for image 7
tcpu = 253410.0 self-consistency for image 8
tcpu = 253972.2 self-consistency for image 9
activation energy (->) = 21.684837 eV
activation energy (<-) = 21.625175 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.6042097 1.914560 F
3 -6791.5337573 3.298127 F
4 -6788.8271769 2.012384 F
5 -6786.8728318 3.690929 F
6 -6792.3311109 1.562679 F
7 -6791.3697479 2.706471 F
8 -6789.4739380 10.806758 F
9 -6804.1640809 0.583379 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.299 bohr
------------------------------ iteration 40 ------------------------------
tcpu = 254473.4 self-consistency for image 2
tcpu = 254934.8 self-consistency for image 3
tcpu = 255436.2 self-consistency for image 4
tcpu = 256115.4 self-consistency for image 5
tcpu = 256869.4 self-consistency for image 6
tcpu = 257502.3 self-consistency for image 7
tcpu = 258163.9 self-consistency for image 8
tcpu = 258696.7 self-consistency for image 9
activation energy (->) = 21.415594 eV
activation energy (<-) = 21.355931 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.6809369 2.201267 F
3 -6791.6489534 1.874899 F
4 -6789.0285477 2.847708 F
5 -6787.1420754 4.362519 F
6 -6792.5349459 1.536527 F
7 -6791.7799617 3.547378 F
8 -6789.1986667 12.418466 F
9 -6804.2872401 0.712889 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.348 bohr
------------------------------ iteration 41 ------------------------------
tcpu = 259196.6 self-consistency for image 2
tcpu = 259646.4 self-consistency for image 3
tcpu = 260167.3 self-consistency for image 4
tcpu = 260882.3 self-consistency for image 5
tcpu = 261462.4 self-consistency for image 6
tcpu = 262071.4 self-consistency for image 7
tcpu = 262706.6 self-consistency for image 8
tcpu = 263261.0 self-consistency for image 9
activation energy (->) = 21.077216 eV
activation energy (<-) = 21.017554 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.7682462 1.225180 F
3 -6791.7207287 1.796701 F
4 -6789.2041124 3.092780 F
5 -6787.4804531 1.932699 F
6 -6792.8203363 1.587195 F
7 -6792.0646816 3.422623 F
8 -6789.6370842 14.457775 F
9 -6804.4234398 0.797384 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.395 bohr
------------------------------ iteration 42 ------------------------------
tcpu = 263762.5 self-consistency for image 2
tcpu = 264221.7 self-consistency for image 3
tcpu = 264720.0 self-consistency for image 4
tcpu = 265276.2 self-consistency for image 5
tcpu = 265890.7 self-consistency for image 6
tcpu = 266829.7 self-consistency for image 7
tcpu = 267337.8 self-consistency for image 8
tcpu = 267910.0 self-consistency for image 9
activation energy (->) = 20.781970 eV
activation energy (<-) = 20.722307 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.8401364 1.202955 F
3 -6791.7870365 2.310445 F
4 -6789.4096265 1.667909 F
5 -6787.7756995 2.273326 F
6 -6793.1816425 2.229395 F
7 -6792.4850337 2.794519 F
8 -6788.5908676 16.148923 F
9 -6804.5271521 1.110956 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.440 bohr
------------------------------ iteration 43 ------------------------------
tcpu = 268408.9 self-consistency for image 2
tcpu = 268864.9 self-consistency for image 3
tcpu = 269387.4 self-consistency for image 4
tcpu = 270102.2 self-consistency for image 5
tcpu = 270726.0 self-consistency for image 6
tcpu = 271637.9 self-consistency for image 7
tcpu = 272300.8 self-consistency for image 8
tcpu = 272853.9 self-consistency for image 9
activation energy (->) = 20.448554 eV
activation energy (<-) = 20.388891 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.9185894 1.713824 F
3 -6791.8336115 3.025301 F
4 -6789.5949711 1.886759 F
5 -6788.1091156 3.750567 F
6 -6793.5872083 3.109262 F
7 -6792.7965136 2.760103 F
8 -6789.3286044 19.812884 F
9 -6804.6055243 0.516285 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.494 bohr
------------------------------ iteration 44 ------------------------------
tcpu = 273306.1 self-consistency for image 2
tcpu = 273767.7 self-consistency for image 3
tcpu = 274269.1 self-consistency for image 4
tcpu = 274867.6 self-consistency for image 5
tcpu = 275566.7 self-consistency for image 6
tcpu = 276359.4 self-consistency for image 7
tcpu = 276950.7 self-consistency for image 8
tcpu = 277651.1 self-consistency for image 9
activation energy (->) = 21.028711 eV
activation energy (<-) = 20.969048 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6802.9805238 2.028293 F
3 -6791.9161281 1.783793 F
4 -6789.7947424 2.979282 F
5 -6788.3672096 4.422813 F
6 -6794.0472603 2.504456 F
7 -6793.1100920 3.485502 F
8 -6787.5289585 18.436034 F
9 -6804.6817768 0.663602 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.546 bohr
------------------------------ iteration 45 ------------------------------
tcpu = 278143.1 self-consistency for image 2
tcpu = 278559.2 self-consistency for image 3
tcpu = 279050.4 self-consistency for image 4
tcpu = 279726.2 self-consistency for image 5
tcpu = 280303.3 self-consistency for image 6
tcpu = 281077.6 self-consistency for image 7
tcpu = 281755.4 self-consistency for image 8
tcpu = 282312.4 self-consistency for image 9
activation energy (->) = 19.841870 eV
activation energy (<-) = 19.782208 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.0517262 1.143827 F
3 -6791.9610737 1.660637 F
4 -6789.9647038 3.202877 F
5 -6788.7157991 2.079551 F
6 -6794.7316852 3.738547 F
7 -6793.3260675 3.244880 F
8 -6789.8430283 14.627998 F
9 -6804.7835958 0.606114 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.593 bohr
------------------------------ iteration 46 ------------------------------
tcpu = 282807.6 self-consistency for image 2
tcpu = 283258.6 self-consistency for image 3
tcpu = 283759.4 self-consistency for image 4
tcpu = 284325.1 self-consistency for image 5
tcpu = 284931.4 self-consistency for image 6
tcpu = 285942.5 self-consistency for image 7
tcpu = 286453.8 self-consistency for image 8
tcpu = 287031.2 self-consistency for image 9
activation energy (->) = 19.533595 eV
activation energy (<-) = 19.473933 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.1100946 1.110818 F
3 -6791.9967916 2.115515 F
4 -6790.1729830 1.742747 F
5 -6789.0240739 2.247344 F
6 -6795.9130989 3.860882 F
7 -6793.6734505 2.662445 F
8 -6789.4543200 12.939107 F
9 -6804.8884739 0.871709 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.640 bohr
------------------------------ iteration 47 ------------------------------
tcpu = 287532.3 self-consistency for image 2
tcpu = 287993.2 self-consistency for image 3
tcpu = 288482.5 self-consistency for image 4
tcpu = 289088.7 self-consistency for image 5
tcpu = 289679.3 self-consistency for image 6
tcpu = 290455.1 self-consistency for image 7
tcpu = 291045.7 self-consistency for image 8
tcpu = 291598.7 self-consistency for image 9
activation energy (->) = 19.173829 eV
activation energy (<-) = 19.114167 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.1738213 1.564263 F
3 -6792.0193073 2.806143 F
4 -6790.3640431 1.775225 F
5 -6789.3838397 3.948050 F
6 -6797.1765478 2.228942 F
7 -6793.9124209 2.740384 F
8 -6790.6217678 9.875040 F
9 -6804.9790765 0.859556 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.696 bohr
------------------------------ iteration 48 ------------------------------
tcpu = 292061.1 self-consistency for image 2
tcpu = 292518.5 self-consistency for image 3
tcpu = 293027.4 self-consistency for image 4
tcpu = 293601.2 self-consistency for image 5
tcpu = 294451.4 self-consistency for image 6
tcpu = 295218.4 self-consistency for image 7
tcpu = 295755.0 self-consistency for image 8
tcpu = 296298.1 self-consistency for image 9
activation energy (->) = 18.893458 eV
activation energy (<-) = 18.833796 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.2246237 1.876334 F
3 -6792.0771438 1.706097 F
4 -6790.5741708 3.092534 F
5 -6789.6642111 4.674275 F
6 -6797.6380669 2.947033 F
7 -6794.1460188 3.368789 F
8 -6790.4297994 10.987672 F
9 -6805.0477801 0.565281 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.741 bohr
------------------------------ iteration 49 ------------------------------
tcpu = 296756.8 self-consistency for image 2
tcpu = 297165.9 self-consistency for image 3
tcpu = 297641.1 self-consistency for image 4
tcpu = 298355.6 self-consistency for image 5
tcpu = 298905.3 self-consistency for image 6
tcpu = 299403.3 self-consistency for image 7
tcpu = 300040.2 self-consistency for image 8
tcpu = 300585.5 self-consistency for image 9
activation energy (->) = 18.502158 eV
activation energy (<-) = 18.442495 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.2836436 1.068101 F
3 -6792.1016589 1.572532 F
4 -6790.7386722 3.527216 F
5 -6790.0555113 2.496315 F
6 -6797.9496747 1.352092 F
7 -6794.3052740 3.089641 F
8 -6790.6897409 12.701188 F
9 -6805.1168174 0.474329 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.776 bohr
------------------------------ iteration 50 ------------------------------
tcpu = 301036.6 self-consistency for image 2
tcpu = 301487.6 self-consistency for image 3
tcpu = 301994.4 self-consistency for image 4
tcpu = 302531.1 self-consistency for image 5
tcpu = 303199.6 self-consistency for image 6
tcpu = 303769.2 self-consistency for image 7
tcpu = 304278.1 self-consistency for image 8
tcpu = 304848.7 self-consistency for image 9
activation energy (->) = 18.609968 eV
activation energy (<-) = 18.550305 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.3318881 1.032247 F
3 -6792.1136637 2.010179 F
4 -6790.9658649 1.813001 F
5 -6790.3860798 2.567704 F
6 -6798.2295388 1.342149 F
7 -6794.5967172 2.372934 F
8 -6789.9477013 14.346929 F
9 -6805.1991848 0.621769 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.811 bohr
------------------------------ iteration 51 ------------------------------
tcpu = 305308.8 self-consistency for image 2
tcpu = 305769.4 self-consistency for image 3
tcpu = 306260.0 self-consistency for image 4
tcpu = 306832.6 self-consistency for image 5
tcpu = 307425.1 self-consistency for image 6
tcpu = 307957.7 self-consistency for image 7
tcpu = 308507.5 self-consistency for image 8
tcpu = 309059.5 self-consistency for image 9
activation energy (->) = 18.281776 eV
activation energy (<-) = 18.222114 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.3843436 1.444987 F
3 -6792.1166817 2.677626 F
4 -6791.1504267 1.822743 F
5 -6790.7298616 4.137296 F
6 -6798.5715096 1.373437 F
7 -6794.7836110 2.487166 F
8 -6790.2758930 18.403248 F
9 -6805.2902819 0.731504 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.858 bohr
------------------------------ iteration 52 ------------------------------
tcpu = 309563.0 self-consistency for image 2
tcpu = 310017.0 self-consistency for image 3
tcpu = 310519.3 self-consistency for image 4
tcpu = 311094.9 self-consistency for image 5
tcpu = 311896.3 self-consistency for image 6
tcpu = 312440.4 self-consistency for image 7
tcpu = 312994.4 self-consistency for image 8
tcpu = 313572.3 self-consistency for image 9
activation energy (->) = 19.829299 eV
activation energy (<-) = 19.769637 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.4263626 1.747287 F
3 -6792.1577099 1.667247 F
4 -6791.3588181 2.920964 F
5 -6790.9581479 4.448686 F
6 -6798.8202614 2.525654 F
7 -6794.9686683 3.061271 F
8 -6788.7283700 17.778840 F
9 -6805.3611918 1.038284 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.901 bohr
------------------------------ iteration 53 ------------------------------
tcpu = 314035.3 self-consistency for image 2
tcpu = 314449.8 self-consistency for image 3
tcpu = 314939.7 self-consistency for image 4
tcpu = 315616.2 self-consistency for image 5
tcpu = 316161.7 self-consistency for image 6
tcpu = 316662.5 self-consistency for image 7
tcpu = 317206.2 self-consistency for image 8
tcpu = 317756.6 self-consistency for image 9
activation energy (->) = 18.207655 eV
activation energy (<-) = 18.147993 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.4759022 1.001791 F
3 -6792.1679293 1.521037 F
4 -6791.5177745 3.595543 F
5 -6791.2735011 2.623016 F
6 -6798.9888385 1.349954 F
7 -6795.0972963 2.750592 F
8 -6790.3500138 16.605672 F
9 -6805.4191302 0.458979 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.937 bohr
------------------------------ iteration 54 ------------------------------
tcpu = 318218.1 self-consistency for image 2
tcpu = 318626.9 self-consistency for image 3
tcpu = 319130.0 self-consistency for image 4
tcpu = 319679.2 self-consistency for image 5
tcpu = 320248.1 self-consistency for image 6
tcpu = 320740.4 self-consistency for image 7
tcpu = 321255.6 self-consistency for image 8
tcpu = 321865.5 self-consistency for image 9
activation energy (->) = 18.871319 eV
activation energy (<-) = 18.811657 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.5161434 0.964855 F
3 -6792.1623938 1.950720 F
4 -6791.7451109 1.769975 F
5 -6791.5008945 2.551565 F
6 -6799.0916307 1.193459 F
7 -6795.3297112 2.043580 F
8 -6789.6863502 13.913846 F
9 -6805.4719236 0.569891 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 11.966 bohr
------------------------------ iteration 55 ------------------------------
tcpu = 322318.8 self-consistency for image 2
tcpu = 322737.8 self-consistency for image 3
tcpu = 323235.8 self-consistency for image 4
tcpu = 323776.9 self-consistency for image 5
tcpu = 324370.9 self-consistency for image 6
tcpu = 324865.2 self-consistency for image 7
tcpu = 325371.9 self-consistency for image 8
tcpu = 325939.5 self-consistency for image 9
activation energy (->) = 17.472465 eV
activation energy (<-) = 17.412803 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.5595972 1.347236 F
3 -6792.1501232 2.605043 F
4 -6791.9199868 1.760871 F
5 -6791.7357464 3.415724 F
6 -6799.2056203 1.265791 F
7 -6795.4797641 2.226914 F
8 -6791.0852040 9.746550 F
9 -6805.5422288 0.484875 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.010 bohr
------------------------------ iteration 56 ------------------------------
tcpu = 326401.7 self-consistency for image 2
tcpu = 326856.9 self-consistency for image 3
tcpu = 327362.1 self-consistency for image 4
tcpu = 327944.6 self-consistency for image 5
tcpu = 328627.5 self-consistency for image 6
tcpu = 329126.0 self-consistency for image 7
tcpu = 329680.5 self-consistency for image 8
tcpu = 330223.6 self-consistency for image 9
activation energy (->) = 17.563224 eV
activation energy (<-) = 17.503561 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.5944604 1.637721 F
3 -6792.1787938 1.652300 F
4 -6792.1138686 2.875088 F
5 -6791.8988774 3.954197 F
6 -6799.3050527 2.656651 F
7 -6795.6281361 2.710291 F
8 -6790.9944455 9.731646 F
9 -6805.6141641 0.820426 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.049 bohr
------------------------------ iteration 57 ------------------------------
tcpu = 330688.8 self-consistency for image 2
tcpu = 331096.8 self-consistency for image 3
tcpu = 331593.9 self-consistency for image 4
tcpu = 332143.8 self-consistency for image 5
tcpu = 332690.1 self-consistency for image 6
tcpu = 333170.1 self-consistency for image 7
tcpu = 333677.4 self-consistency for image 8
tcpu = 334224.6 self-consistency for image 9
activation energy (->) = 17.279522 eV
activation energy (<-) = 17.219859 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.6364757 0.944121 F
3 -6792.1776486 1.499028 F
4 -6792.2568916 3.513170 F
5 -6792.1371458 2.364669 F
6 -6799.3755590 2.053913 F
7 -6795.7228049 2.540169 F
8 -6791.2781473 10.204841 F
9 -6805.6770992 0.798332 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.087 bohr
------------------------------ iteration 58 ------------------------------
tcpu = 334690.4 self-consistency for image 2
tcpu = 335101.6 self-consistency for image 3
tcpu = 335591.4 self-consistency for image 4
tcpu = 336146.8 self-consistency for image 5
tcpu = 336707.6 self-consistency for image 6
tcpu = 337154.6 self-consistency for image 7
tcpu = 337665.6 self-consistency for image 8
tcpu = 338199.6 self-consistency for image 9
activation energy (->) = 17.637352 eV
activation energy (<-) = 17.577690 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.6702572 0.907327 F
3 -6792.1593250 1.936501 F
4 -6792.5533193 1.657723 F
5 -6792.3115165 2.271311 F
6 -6799.4482187 1.284062 F
7 -6795.9185654 1.793923 F
8 -6790.9203173 11.333087 F
9 -6805.7245466 0.438592 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.117 bohr
------------------------------ iteration 59 ------------------------------
tcpu = 338621.8 self-consistency for image 2
tcpu = 339041.9 self-consistency for image 3
tcpu = 339537.4 self-consistency for image 4
tcpu = 340128.4 self-consistency for image 5
tcpu = 340720.3 self-consistency for image 6
tcpu = 341205.5 self-consistency for image 7
tcpu = 341716.4 self-consistency for image 8
tcpu = 342267.6 self-consistency for image 9
activation energy (->) = 17.507365 eV
activation energy (<-) = 17.447702 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.7063331 1.266970 F
3 -6792.1369158 2.609723 F
4 -6792.8947998 1.684808 F
5 -6792.4968301 2.993261 F
6 -6799.5024404 1.175728 F
7 -6796.0380023 2.010245 F
8 -6791.0503044 14.334210 F
9 -6805.7712061 0.411200 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.167 bohr
------------------------------ iteration 60 ------------------------------
tcpu = 342726.3 self-consistency for image 2
tcpu = 343180.0 self-consistency for image 3
tcpu = 343688.7 self-consistency for image 4
tcpu = 344267.9 self-consistency for image 5
tcpu = 344809.1 self-consistency for image 6
tcpu = 345299.8 self-consistency for image 7
tcpu = 345814.1 self-consistency for image 8
tcpu = 346388.4 self-consistency for image 9
activation energy (->) = 18.377396 eV
activation energy (<-) = 18.317734 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.7349714 1.549799 F
3 -6792.1599710 1.690436 F
4 -6793.2668986 3.560128 F
5 -6792.6296220 3.561505 F
6 -6799.5621543 1.515999 F
7 -6796.1552420 2.443979 F
8 -6790.1802731 14.742146 F
9 -6805.8248061 0.490169 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.217 bohr
------------------------------ iteration 61 ------------------------------
tcpu = 346854.6 self-consistency for image 2
tcpu = 347265.1 self-consistency for image 3
tcpu = 347761.9 self-consistency for image 4
tcpu = 348442.8 self-consistency for image 5
tcpu = 348987.8 self-consistency for image 6
tcpu = 349472.8 self-consistency for image 7
tcpu = 349982.7 self-consistency for image 8
tcpu = 350538.2 self-consistency for image 9
activation energy (->) = 17.781930 eV
activation energy (<-) = 17.722267 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.7706369 0.897816 F
3 -6792.1534048 1.608830 F
4 -6793.4995597 3.886187 F
5 -6792.8207144 1.961580 F
6 -6799.6028928 1.903326 F
7 -6796.2184365 2.358372 F
8 -6790.7757396 17.092209 F
9 -6805.8862075 0.648532 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.263 bohr
------------------------------ iteration 62 ------------------------------
tcpu = 351003.5 self-consistency for image 2
tcpu = 351586.7 self-consistency for image 3
tcpu = 352145.1 self-consistency for image 4
tcpu = 352685.9 self-consistency for image 5
tcpu = 353212.9 self-consistency for image 6
tcpu = 353661.2 self-consistency for image 7
tcpu = 354171.6 self-consistency for image 8
tcpu = 354783.0 self-consistency for image 9
activation energy (->) = 18.747001 eV
activation energy (<-) = 18.687339 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.7982750 0.865171 F
3 -6792.1300640 2.072372 F
4 -6793.8149455 1.428310 F
5 -6792.9576677 1.865036 F
6 -6799.6553955 1.254588 F
7 -6796.3922753 1.790661 F
8 -6789.8106678 15.076906 F
9 -6805.9313760 0.878756 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.293 bohr
------------------------------ iteration 63 ------------------------------
tcpu = 355247.2 self-consistency for image 2
tcpu = 355665.9 self-consistency for image 3
tcpu = 356159.1 self-consistency for image 4
tcpu = 356698.3 self-consistency for image 5
tcpu = 357231.6 self-consistency for image 6
tcpu = 357718.0 self-consistency for image 7
tcpu = 358224.6 self-consistency for image 8
tcpu = 358778.5 self-consistency for image 9
activation energy (->) = 17.414094 eV
activation energy (<-) = 17.354432 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.8266441 1.210310 F
3 -6792.1078164 2.687773 F
4 -6794.0599192 1.435964 F
5 -6793.1102605 2.338129 F
6 -6799.6921797 1.122589 F
7 -6796.4879157 1.790215 F
8 -6791.1435750 12.446720 F
9 -6805.9685811 0.372605 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.337 bohr
------------------------------ iteration 64 ------------------------------
tcpu = 359201.6 self-consistency for image 2
tcpu = 359651.8 self-consistency for image 3
tcpu = 360159.4 self-consistency for image 4
tcpu = 360753.1 self-consistency for image 5
tcpu = 361290.4 self-consistency for image 6
tcpu = 361780.7 self-consistency for image 7
tcpu = 362298.3 self-consistency for image 8
tcpu = 362842.0 self-consistency for image 9
activation energy (->) = 17.629575 eV
activation energy (<-) = 17.569913 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.8487811 1.492616 F
3 -6792.1311674 1.720851 F
4 -6794.3155544 2.779420 F
5 -6793.2207057 3.024561 F
6 -6799.7327296 1.304785 F
7 -6796.5840973 2.305583 F
8 -6790.9280941 10.742839 F
9 -6806.0005411 0.387096 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.382 bohr
------------------------------ iteration 65 ------------------------------
tcpu = 363256.6 self-consistency for image 2
tcpu = 363666.1 self-consistency for image 3
tcpu = 364153.1 self-consistency for image 4
tcpu = 364701.4 self-consistency for image 5
tcpu = 365198.6 self-consistency for image 6
tcpu = 365682.9 self-consistency for image 7
tcpu = 366239.4 self-consistency for image 8
tcpu = 366790.3 self-consistency for image 9
activation energy (->) = 17.048582 eV
activation energy (<-) = 16.988920 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.8789964 0.866525 F
3 -6792.1214752 1.665421 F
4 -6794.4497773 3.023744 F
5 -6793.3647962 1.641117 F
6 -6799.7583850 1.783873 F
7 -6796.6236557 2.332360 F
8 -6791.5090871 9.415582 F
9 -6806.0447910 0.367162 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.425 bohr
------------------------------ iteration 66 ------------------------------
tcpu = 367252.7 self-consistency for image 2
tcpu = 367665.0 self-consistency for image 3
tcpu = 368174.7 self-consistency for image 4
tcpu = 368685.9 self-consistency for image 5
tcpu = 369210.3 self-consistency for image 6
tcpu = 369659.5 self-consistency for image 7
tcpu = 370169.0 self-consistency for image 8
tcpu = 370711.1 self-consistency for image 9
activation energy (->) = 17.207907 eV
activation energy (<-) = 17.148245 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.9011443 0.834039 F
3 -6792.0931225 2.131438 F
4 -6794.6460783 4.646903 F
5 -6793.4716241 1.557923 F
6 -6799.7967657 1.324650 F
7 -6796.7797591 1.787589 F
8 -6791.3497621 9.243994 F
9 -6806.0898892 0.683596 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.454 bohr
------------------------------ iteration 67 ------------------------------
tcpu = 371179.2 self-consistency for image 2
tcpu = 371598.1 self-consistency for image 3
tcpu = 372107.0 self-consistency for image 4
tcpu = 372618.8 self-consistency for image 5
tcpu = 373147.8 self-consistency for image 6
tcpu = 373594.0 self-consistency for image 7
tcpu = 374099.8 self-consistency for image 8
tcpu = 374649.9 self-consistency for image 9
activation energy (->) = 17.011254 eV
activation energy (<-) = 16.951592 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.9230382 1.168858 F
3 -6792.0663584 2.703560 F
4 -6794.7525064 3.599967 F
5 -6793.5915912 1.955228 F
6 -6799.8231818 1.081329 F
7 -6796.8574106 1.786780 F
8 -6791.5464149 10.175409 F
9 -6806.1292367 0.735117 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.495 bohr
------------------------------ iteration 68 ------------------------------
tcpu = 375119.0 self-consistency for image 2
tcpu = 375529.6 self-consistency for image 3
tcpu = 376034.1 self-consistency for image 4
tcpu = 376538.1 self-consistency for image 5
tcpu = 377067.6 self-consistency for image 6
tcpu = 377513.4 self-consistency for image 7
tcpu = 378021.1 self-consistency for image 8
tcpu = 378556.0 self-consistency for image 9
activation energy (->) = 17.309885 eV
activation energy (<-) = 17.250223 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.9398612 1.452238 F
3 -6792.0865513 1.751110 F
4 -6794.8707967 5.613747 F
5 -6793.6796815 2.570249 F
6 -6799.8511187 1.095931 F
7 -6796.9354100 2.168876 F
8 -6791.2477841 10.283887 F
9 -6806.1575282 0.317522 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.531 bohr
------------------------------ iteration 69 ------------------------------
tcpu = 378975.9 self-consistency for image 2
tcpu = 379385.9 self-consistency for image 3
tcpu = 379890.9 self-consistency for image 4
tcpu = 380397.8 self-consistency for image 5
tcpu = 380900.2 self-consistency for image 6
tcpu = 381387.5 self-consistency for image 7
tcpu = 381939.7 self-consistency for image 8
tcpu = 382486.2 self-consistency for image 9
activation energy (->) = 17.127955 eV
activation energy (<-) = 17.068293 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.9659999 0.844153 F
3 -6792.0805303 1.649482 F
4 -6794.9259624 4.700141 F
5 -6793.7879427 1.451567 F
6 -6799.8660851 1.694034 F
7 -6796.9529388 2.445059 F
8 -6791.4297142 12.174468 F
9 -6806.1844000 0.314737 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.570 bohr
------------------------------ iteration 70 ------------------------------
tcpu = 382896.4 self-consistency for image 2
tcpu = 383306.0 self-consistency for image 3
tcpu = 383812.8 self-consistency for image 4
tcpu = 384321.1 self-consistency for image 5
tcpu = 384807.3 self-consistency for image 6
tcpu = 385257.5 self-consistency for image 7
tcpu = 385763.7 self-consistency for image 8
tcpu = 386305.7 self-consistency for image 9
activation energy (->) = 17.591776 eV
activation energy (<-) = 17.532114 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6803.9842549 0.805789 F
3 -6792.0587808 2.037897 F
4 -6795.0306713 6.939806 F
5 -6793.8652913 1.353592 F
6 -6799.8925404 1.496047 F
7 -6797.0980692 1.783342 F
8 -6790.9658929 11.657222 F
9 -6806.2147477 0.341470 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.597 bohr
------------------------------ iteration 71 ------------------------------
tcpu = 386767.1 self-consistency for image 2
tcpu = 387183.6 self-consistency for image 3
tcpu = 387731.3 self-consistency for image 4
tcpu = 388278.8 self-consistency for image 5
tcpu = 388775.4 self-consistency for image 6
tcpu = 389218.8 self-consistency for image 7
tcpu = 389731.2 self-consistency for image 8
tcpu = 390282.9 self-consistency for image 9
activation energy (->) = 17.189946 eV
activation energy (<-) = 17.130284 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.0021277 1.128834 F
3 -6792.0349577 2.560608 F
4 -6795.0157799 6.151958 F
5 -6793.9392735 2.374976 F
6 -6799.9129021 1.066040 F
7 -6797.1604740 1.780970 F
8 -6791.3677231 12.800013 F
9 -6806.2546827 0.471361 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.638 bohr
------------------------------ iteration 72 ------------------------------
tcpu = 390738.9 self-consistency for image 2
tcpu = 391147.3 self-consistency for image 3
tcpu = 391647.4 self-consistency for image 4
tcpu = 392155.7 self-consistency for image 5
tcpu = 392654.8 self-consistency for image 6
tcpu = 393103.0 self-consistency for image 7
tcpu = 393610.7 self-consistency for image 8
tcpu = 394188.1 self-consistency for image 9
activation energy (->) = 17.601686 eV
activation energy (<-) = 17.542024 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.0159130 1.406060 F
3 -6792.0500119 1.684164 F
4 -6795.1306776 8.531805 F
5 -6793.9811731 2.747961 F
6 -6799.9320552 0.974204 F
7 -6797.2240781 2.012300 F
8 -6790.9559832 11.380241 F
9 -6806.2828226 0.869259 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.675 bohr
------------------------------ iteration 73 ------------------------------
tcpu = 394615.9 self-consistency for image 2
tcpu = 395025.5 self-consistency for image 3
tcpu = 395527.6 self-consistency for image 4
tcpu = 396071.0 self-consistency for image 5
tcpu = 396565.1 self-consistency for image 6
tcpu = 397009.9 self-consistency for image 7
tcpu = 397566.9 self-consistency for image 8
tcpu = 398115.1 self-consistency for image 9
activation energy (->) = 17.054969 eV
activation energy (<-) = 16.995307 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.0393119 0.821290 F
3 -6792.0403191 1.635835 F
4 -6795.0187290 7.731645 F
5 -6794.0279860 3.865807 F
6 -6799.9415170 1.389227 F
7 -6797.2320843 2.424002 F
8 -6791.5026999 10.997616 F
9 -6806.3078591 0.271333 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.713 bohr
------------------------------ iteration 74 ------------------------------
tcpu = 398494.2 self-consistency for image 2
tcpu = 398903.1 self-consistency for image 3
tcpu = 399404.3 self-consistency for image 4
tcpu = 399913.8 self-consistency for image 5
tcpu = 400396.6 self-consistency for image 6
tcpu = 400848.1 self-consistency for image 7
tcpu = 401359.2 self-consistency for image 8
tcpu = 401900.7 self-consistency for image 9
activation energy (->) = 17.270357 eV
activation energy (<-) = 17.210695 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.0551252 0.776286 F
3 -6792.0142211 2.021240 F
4 -6795.1987343 9.905989 F
5 -6794.0353843 3.930406 F
6 -6799.9554064 1.574470 F
7 -6797.3571098 1.770763 F
8 -6791.2873118 9.624320 F
9 -6806.3250450 0.266761 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.738 bohr
------------------------------ iteration 75 ------------------------------
tcpu = 402311.5 self-consistency for image 2
tcpu = 402725.7 self-consistency for image 3
tcpu = 403265.3 self-consistency for image 4
tcpu = 403802.7 self-consistency for image 5
tcpu = 404299.1 self-consistency for image 6
tcpu = 404740.6 self-consistency for image 7
tcpu = 405251.1 self-consistency for image 8
tcpu = 405796.5 self-consistency for image 9
activation energy (->) = 16.904808 eV
activation energy (<-) = 16.845146 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.0704785 1.085150 F
3 -6791.9902139 2.440615 F
4 -6795.0029175 8.864486 F
5 -6794.0539386 5.650704 F
6 -6799.9709920 1.066167 F
7 -6797.4070015 1.765565 F
8 -6791.6528609 9.205151 F
9 -6806.3500137 0.268676 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.773 bohr
------------------------------ iteration 76 ------------------------------
tcpu = 406249.8 self-consistency for image 2
tcpu = 406660.2 self-consistency for image 3
tcpu = 407159.7 self-consistency for image 4
tcpu = 407665.1 self-consistency for image 5
tcpu = 408153.2 self-consistency for image 6
tcpu = 408611.2 self-consistency for image 7
tcpu = 409121.9 self-consistency for image 8
tcpu = 409663.3 self-consistency for image 9
activation energy (->) = 17.035573 eV
activation energy (<-) = 16.975911 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.0823833 1.355923 F
3 -6791.9981913 1.627642 F
4 -6795.2945054 10.480428 F
5 -6793.9811187 5.877065 F
6 -6799.9853401 0.886449 F
7 -6797.4546411 1.876990 F
8 -6791.5220962 8.364448 F
9 -6806.3775134 0.380442 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.809 bohr
------------------------------ iteration 77 ------------------------------
tcpu = 410124.7 self-consistency for image 2
tcpu = 410533.3 self-consistency for image 3
tcpu = 411034.2 self-consistency for image 4
tcpu = 411573.0 self-consistency for image 5
tcpu = 412071.6 self-consistency for image 6
tcpu = 412520.5 self-consistency for image 7
tcpu = 413031.0 self-consistency for image 8
tcpu = 413572.1 self-consistency for image 9
activation energy (->) = 16.835107 eV
activation energy (<-) = 16.775445 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1036637 0.800071 F
3 -6791.9838024 1.620986 F
4 -6795.0823316 9.118825 F
5 -6793.9681769 8.454147 F
6 -6799.9899031 1.249658 F
7 -6797.4683607 2.155889 F
8 -6791.7225620 8.451286 F
9 -6806.4060370 0.714454 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.848 bohr
------------------------------ iteration 78 ------------------------------
tcpu = 414029.6 self-consistency for image 2
tcpu = 414437.7 self-consistency for image 3
tcpu = 414937.9 self-consistency for image 4
tcpu = 415446.6 self-consistency for image 5
tcpu = 415977.1 self-consistency for image 6
tcpu = 416424.3 self-consistency for image 7
tcpu = 416935.9 self-consistency for image 8
tcpu = 417480.8 self-consistency for image 9
activation energy (->) = 16.960186 eV
activation energy (<-) = 16.900523 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1177588 0.746943 F
3 -6791.9527434 2.017752 F
4 -6795.4335971 10.343900 F
5 -6793.7123159 8.939939 F
6 -6799.9956284 1.621279 F
7 -6797.5528495 1.807754 F
8 -6791.5974833 7.841870 F
9 -6806.4279570 0.261291 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.876 bohr
------------------------------ iteration 79 ------------------------------
tcpu = 417864.8 self-consistency for image 2
tcpu = 418280.4 self-consistency for image 3
tcpu = 418807.4 self-consistency for image 4
tcpu = 419348.9 self-consistency for image 5
tcpu = 419845.2 self-consistency for image 6
tcpu = 420282.2 self-consistency for image 7
tcpu = 420792.3 self-consistency for image 8
tcpu = 421336.8 self-consistency for image 9
activation energy (->) = 16.817297 eV
activation energy (<-) = 16.757635 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1313127 1.039612 F
3 -6791.9283868 2.366519 F
4 -6795.2397248 8.891288 F
5 -6793.7494836 11.672276 F
6 -6800.0075614 1.091110 F
7 -6797.5983578 1.741427 F
8 -6791.7403719 8.191767 F
9 -6806.4419918 0.244810 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.904 bohr
------------------------------ iteration 80 ------------------------------
tcpu = 421748.5 self-consistency for image 2
tcpu = 422159.1 self-consistency for image 3
tcpu = 422673.9 self-consistency for image 4
tcpu = 423185.3 self-consistency for image 5
tcpu = 423711.0 self-consistency for image 6
tcpu = 424165.1 self-consistency for image 7
tcpu = 424675.5 self-consistency for image 8
tcpu = 425221.8 self-consistency for image 9
activation energy (->) = 16.930017 eV
activation energy (<-) = 16.870355 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1417850 1.305711 F
3 -6791.9328451 1.593919 F
4 -6795.5613214 10.198488 F
5 -6793.2635803 11.570364 F
6 -6800.0186325 0.864325 F
7 -6797.6350535 1.738062 F
8 -6791.6276517 7.612801 F
9 -6806.4553696 0.241798 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.938 bohr
------------------------------ iteration 81 ------------------------------
tcpu = 425638.6 self-consistency for image 2
tcpu = 426049.5 self-consistency for image 3
tcpu = 426534.1 self-consistency for image 4
tcpu = 427073.3 self-consistency for image 5
tcpu = 427575.0 self-consistency for image 6
tcpu = 428024.4 self-consistency for image 7
tcpu = 428534.1 self-consistency for image 8
tcpu = 429077.9 self-consistency for image 9
activation energy (->) = 16.800199 eV
activation energy (<-) = 16.740536 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1611492 0.787531 F
3 -6791.9156641 1.619973 F
4 -6795.3575995 8.896683 F
5 -6793.6612254 12.241878 F
6 -6800.0196509 1.186914 F
7 -6797.6545641 1.802170 F
8 -6791.7574706 7.916301 F
9 -6806.4734264 0.356084 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 12.972 bohr
------------------------------ iteration 82 ------------------------------
tcpu = 429533.7 self-consistency for image 2
tcpu = 429941.6 self-consistency for image 3
tcpu = 430443.7 self-consistency for image 4
tcpu = 430949.9 self-consistency for image 5
tcpu = 431473.3 self-consistency for image 6
tcpu = 431923.6 self-consistency for image 7
tcpu = 432435.5 self-consistency for image 8
tcpu = 432979.1 self-consistency for image 9
activation energy (->) = 16.900964 eV
activation energy (<-) = 16.841302 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1737867 0.721927 F
3 -6791.8833724 2.022315 F
4 -6795.6444506 10.340954 F
5 -6793.3397627 10.701535 F
6 -6800.0195947 1.633470 F
7 -6797.6945172 2.315146 F
8 -6791.6567047 7.303629 F
9 -6806.4874857 0.661511 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.006 bohr
------------------------------ iteration 83 ------------------------------
tcpu = 433406.5 self-consistency for image 2
tcpu = 433818.5 self-consistency for image 3
tcpu = 434346.3 self-consistency for image 4
tcpu = 434840.4 self-consistency for image 5
tcpu = 435341.2 self-consistency for image 6
tcpu = 435777.8 self-consistency for image 7
tcpu = 436285.6 self-consistency for image 8
tcpu = 436833.5 self-consistency for image 9
activation energy (->) = 16.781961 eV
activation energy (<-) = 16.722299 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1856967 0.993572 F
3 -6791.8592982 2.307301 F
4 -6795.4114892 9.181149 F
5 -6793.9328900 9.323686 F
6 -6800.0280043 1.138400 F
7 -6797.7446366 1.708359 F
8 -6791.7757080 7.406456 F
9 -6806.5028800 0.342209 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.032 bohr
------------------------------ iteration 84 ------------------------------
tcpu = 437253.5 self-consistency for image 2
tcpu = 437664.6 self-consistency for image 3
tcpu = 438161.4 self-consistency for image 4
tcpu = 438666.9 self-consistency for image 5
tcpu = 439190.5 self-consistency for image 6
tcpu = 439643.1 self-consistency for image 7
tcpu = 440150.5 self-consistency for image 8
tcpu = 440702.7 self-consistency for image 9
activation energy (->) = 16.853206 eV
activation energy (<-) = 16.793543 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.1948862 1.255879 F
3 -6791.8613391 1.563817 F
4 -6795.7076584 10.554189 F
5 -6793.8833847 7.746314 F
6 -6800.0358287 0.869711 F
7 -6797.7766156 1.705973 F
8 -6791.7044636 6.779297 F
9 -6806.5105942 0.232814 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.061 bohr
------------------------------ iteration 85 ------------------------------
tcpu = 441076.8 self-consistency for image 2
tcpu = 441484.2 self-consistency for image 3
tcpu = 442007.0 self-consistency for image 4
tcpu = 442543.7 self-consistency for image 5
tcpu = 443043.8 self-consistency for image 6
tcpu = 443496.2 self-consistency for image 7
tcpu = 444002.9 self-consistency for image 8
tcpu = 444545.7 self-consistency for image 9
activation energy (->) = 16.747403 eV
activation energy (<-) = 16.687740 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2124234 0.785894 F
3 -6791.8419695 1.601256 F
4 -6795.4554224 9.414007 F
5 -6794.1651679 7.586646 F
6 -6800.0308846 1.219766 F
7 -6797.7979464 1.684998 F
8 -6791.8102665 6.689367 F
9 -6806.5184684 0.234071 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.094 bohr
------------------------------ iteration 86 ------------------------------
tcpu = 444960.5 self-consistency for image 2
tcpu = 445368.4 self-consistency for image 3
tcpu = 445861.0 self-consistency for image 4
tcpu = 446369.3 self-consistency for image 5
tcpu = 446852.7 self-consistency for image 6
tcpu = 447305.7 self-consistency for image 7
tcpu = 447820.4 self-consistency for image 8
tcpu = 448372.4 self-consistency for image 9
activation energy (->) = 16.795011 eV
activation energy (<-) = 16.735348 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2238432 0.700535 F
3 -6791.8075947 2.002893 F
4 -6795.7799314 10.651452 F
5 -6794.1043878 6.817763 F
6 -6800.0253283 1.691645 F
7 -6797.8090015 2.528419 F
8 -6791.7626584 6.085720 F
9 -6806.5250113 0.313356 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.128 bohr
------------------------------ iteration 87 ------------------------------
tcpu = 448793.7 self-consistency for image 2
tcpu = 449207.9 self-consistency for image 3
tcpu = 449730.2 self-consistency for image 4
tcpu = 450268.3 self-consistency for image 5
tcpu = 450770.3 self-consistency for image 6
tcpu = 451210.0 self-consistency for image 7
tcpu = 451715.4 self-consistency for image 8
tcpu = 452257.8 self-consistency for image 9
activation energy (->) = 16.774691 eV
activation energy (<-) = 16.715028 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2343990 0.945405 F
3 -6791.7829785 2.251774 F
4 -6795.5196856 9.499276 F
5 -6794.2235800 7.808293 F
6 -6800.0297087 1.204848 F
7 -6797.8518147 1.657860 F
8 -6791.8376817 5.873180 F
9 -6806.5341347 0.506824 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.158 bohr
------------------------------ iteration 88 ------------------------------
tcpu = 452676.6 self-consistency for image 2
tcpu = 453086.5 self-consistency for image 3
tcpu = 453584.4 self-consistency for image 4
tcpu = 454088.6 self-consistency for image 5
tcpu = 454609.1 self-consistency for image 6
tcpu = 455015.7 self-consistency for image 7
tcpu = 455530.1 self-consistency for image 8
tcpu = 456080.5 self-consistency for image 9
activation energy (->) = 16.775091 eV
activation energy (<-) = 16.715428 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2425333 1.203218 F
3 -6791.7825785 1.534494 F
4 -6795.8536005 10.686542 F
5 -6794.0867356 7.480486 F
6 -6800.0345023 0.882640 F
7 -6797.8909968 1.660450 F
8 -6791.8092615 5.301947 F
9 -6806.5430364 0.442597 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.185 bohr
------------------------------ iteration 89 ------------------------------
tcpu = 456458.0 self-consistency for image 2
tcpu = 456865.1 self-consistency for image 3
tcpu = 457376.5 self-consistency for image 4
tcpu = 457912.0 self-consistency for image 5
tcpu = 458355.3 self-consistency for image 6
tcpu = 458807.4 self-consistency for image 7
tcpu = 459314.5 self-consistency for image 8
tcpu = 459861.3 self-consistency for image 9
activation energy (->) = 16.796168 eV
activation energy (<-) = 16.736506 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2582901 0.797282 F
3 -6791.7615009 1.582949 F
4 -6795.5844083 9.573036 F
5 -6794.1695162 9.074060 F
6 -6800.0245304 1.279984 F
7 -6797.9123148 1.632253 F
8 -6791.8643175 5.028167 F
9 -6806.5497127 0.228296 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.216 bohr
------------------------------ iteration 90 ------------------------------
tcpu = 460234.2 self-consistency for image 2
tcpu = 460644.1 self-consistency for image 3
tcpu = 461130.9 self-consistency for image 4
tcpu = 461632.2 self-consistency for image 5
tcpu = 462115.3 self-consistency for image 6
tcpu = 462565.8 self-consistency for image 7
tcpu = 463070.4 self-consistency for image 8
tcpu = 463620.4 self-consistency for image 9
activation energy (->) = 16.831839 eV
activation energy (<-) = 16.772177 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2687519 0.683341 F
3 -6791.7258300 1.986193 F
4 -6795.9138680 10.789142 F
5 -6793.9302163 8.840838 F
6 -6800.0157071 1.744428 F
7 -6797.9171151 2.268530 F
8 -6791.8517415 4.486507 F
9 -6806.5519979 0.227519 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.252 bohr
------------------------------ iteration 91 ------------------------------
tcpu = 464036.2 self-consistency for image 2
tcpu = 464445.2 self-consistency for image 3
tcpu = 464958.7 self-consistency for image 4
tcpu = 465494.4 self-consistency for image 5
tcpu = 465988.6 self-consistency for image 6
tcpu = 466428.2 self-consistency for image 7
tcpu = 466931.2 self-consistency for image 8
tcpu = 467436.7 self-consistency for image 9
activation energy (->) = 16.856587 eV
activation energy (<-) = 16.796925 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2781583 0.894733 F
3 -6791.7010819 2.204137 F
4 -6795.6263638 9.728780 F
5 -6794.0701501 10.361622 F
6 -6800.0179782 1.250306 F
7 -6797.9233621 2.082651 F
8 -6791.8819707 4.185952 F
9 -6806.5550490 0.262639 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.284 bohr
------------------------------ iteration 92 ------------------------------
tcpu = 467852.7 self-consistency for image 2
tcpu = 468259.9 self-consistency for image 3
tcpu = 468758.5 self-consistency for image 4
tcpu = 469265.8 self-consistency for image 5
tcpu = 469789.4 self-consistency for image 6
tcpu = 470234.1 self-consistency for image 7
tcpu = 470743.9 self-consistency for image 8
tcpu = 471290.0 self-consistency for image 9
activation energy (->) = 16.858475 eV
activation energy (<-) = 16.798812 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2854047 1.148365 F
3 -6791.6991945 1.506652 F
4 -6795.9560579 10.959990 F
5 -6793.7654112 9.787101 F
6 -6800.0201890 0.905427 F
7 -6797.9851656 1.601363 F
8 -6791.8729266 3.661934 F
9 -6806.5580851 0.457786 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.313 bohr
------------------------------ iteration 93 ------------------------------
tcpu = 471713.6 self-consistency for image 2
tcpu = 472121.8 self-consistency for image 3
tcpu = 472633.3 self-consistency for image 4
tcpu = 473167.5 self-consistency for image 5
tcpu = 473663.0 self-consistency for image 6
tcpu = 474115.4 self-consistency for image 7
tcpu = 474627.5 self-consistency for image 8
tcpu = 475178.3 self-consistency for image 9
activation energy (->) = 16.880686 eV
activation energy (<-) = 16.821023 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.2993669 0.823655 F
3 -6791.6769835 1.560463 F
4 -6795.6470394 9.932904 F
5 -6794.0461528 10.457049 F
6 -6800.0061693 1.352906 F
7 -6798.0032264 1.557018 F
8 -6791.8900701 3.362907 F
9 -6806.5639865 0.563181 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.344 bohr
------------------------------ iteration 94 ------------------------------
tcpu = 475598.7 self-consistency for image 2
tcpu = 476009.8 self-consistency for image 3
tcpu = 476536.6 self-consistency for image 4
tcpu = 477044.2 self-consistency for image 5
tcpu = 477566.9 self-consistency for image 6
tcpu = 478021.3 self-consistency for image 7
tcpu = 478532.4 self-consistency for image 8
tcpu = 479060.9 self-consistency for image 9
activation energy (->) = 16.917181 eV
activation energy (<-) = 16.857519 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3091431 0.669286 F
3 -6791.6404877 1.962974 F
4 -6795.9901062 11.091168 F
5 -6793.8060144 9.399559 F
6 -6799.9943946 1.807661 F
7 -6798.0085001 1.856983 F
8 -6791.8877848 2.852190 F
9 -6806.5717110 0.220345 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.380 bohr
------------------------------ iteration 95 ------------------------------
tcpu = 479432.4 self-consistency for image 2
tcpu = 479845.8 self-consistency for image 3
tcpu = 480357.6 self-consistency for image 4
tcpu = 480890.0 self-consistency for image 5
tcpu = 481384.0 self-consistency for image 6
tcpu = 481830.2 self-consistency for image 7
tcpu = 482384.5 self-consistency for image 8
tcpu = 482926.6 self-consistency for image 9
activation energy (->) = 16.942047 eV
activation energy (<-) = 16.882385 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3175974 0.840056 F
3 -6791.6156221 2.157421 F
4 -6795.6689827 10.055770 F
5 -6794.1415550 9.388505 F
6 -6799.9947830 1.307795 F
7 -6797.9860464 2.293269 F
8 -6791.8795230 3.024443 F
9 -6806.5733417 0.223701 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.413 bohr
------------------------------ iteration 96 ------------------------------
tcpu = 483340.8 self-consistency for image 2
tcpu = 483752.0 self-consistency for image 3
tcpu = 484240.5 self-consistency for image 4
tcpu = 484743.7 self-consistency for image 5
tcpu = 485272.1 self-consistency for image 6
tcpu = 485720.5 self-consistency for image 7
tcpu = 486228.5 self-consistency for image 8
tcpu = 486826.1 self-consistency for image 9
activation energy (->) = 16.945188 eV
activation energy (<-) = 16.885526 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3240923 1.090084 F
3 -6791.6124812 1.478545 F
4 -6796.0282767 11.103209 F
5 -6793.9949373 8.323406 F
6 -6799.9940673 0.948090 F
7 -6798.0500407 1.553164 F
8 -6791.8515110 3.092830 F
9 -6806.5720258 0.222250 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.442 bohr
------------------------------ iteration 97 ------------------------------
tcpu = 487247.4 self-consistency for image 2
tcpu = 487658.5 self-consistency for image 3
tcpu = 488167.9 self-consistency for image 4
tcpu = 488704.3 self-consistency for image 5
tcpu = 489202.3 self-consistency for image 6
tcpu = 489659.9 self-consistency for image 7
tcpu = 490169.4 self-consistency for image 8
tcpu = 490710.2 self-consistency for image 9
activation energy (->) = 16.968138 eV
activation energy (<-) = 16.908475 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3361971 0.863964 F
3 -6791.5895315 1.535252 F
4 -6795.7070942 10.067393 F
5 -6794.2397866 8.579644 F
6 -6799.9733581 1.463140 F
7 -6798.0671119 1.441004 F
8 -6791.8514360 3.253267 F
9 -6806.5721577 0.247638 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.473 bohr
------------------------------ iteration 98 ------------------------------
tcpu = 491131.5 self-consistency for image 2
tcpu = 491542.8 self-consistency for image 3
tcpu = 492065.6 self-consistency for image 4
tcpu = 492574.9 self-consistency for image 5
tcpu = 493099.6 self-consistency for image 6
tcpu = 493551.6 self-consistency for image 7
tcpu = 494062.0 self-consistency for image 8
tcpu = 494656.7 self-consistency for image 9
activation energy (->) = 17.005289 eV
activation energy (<-) = 16.945627 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3455738 0.655650 F
3 -6791.5523801 1.942206 F
4 -6796.0700488 11.073627 F
5 -6794.1039798 7.824240 F
6 -6799.9572456 1.924378 F
7 -6798.0691128 1.539887 F
8 -6791.8526199 2.733335 F
9 -6806.5737740 0.642996 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.510 bohr
------------------------------ iteration 99 ------------------------------
tcpu = 495080.2 self-consistency for image 2
tcpu = 495493.9 self-consistency for image 3
tcpu = 496005.9 self-consistency for image 4
tcpu = 496540.3 self-consistency for image 5
tcpu = 497043.4 self-consistency for image 6
tcpu = 497491.1 self-consistency for image 7
tcpu = 497979.1 self-consistency for image 8
tcpu = 498515.0 self-consistency for image 9
activation energy (->) = 17.030211 eV
activation energy (<-) = 16.970549 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3532069 0.781119 F
3 -6791.5274579 2.122528 F
4 -6795.7473292 10.073851 F
5 -6794.2656223 8.628129 F
6 -6799.9563733 1.390876 F
7 -6798.0535001 1.761246 F
8 -6791.8529621 2.783018 F
9 -6806.5827391 0.482375 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.544 bohr
------------------------------ iteration 100 ------------------------------
tcpu = 498938.3 self-consistency for image 2
tcpu = 499347.0 self-consistency for image 3
tcpu = 499835.4 self-consistency for image 4
tcpu = 500341.0 self-consistency for image 5
tcpu = 500828.2 self-consistency for image 6
tcpu = 501277.4 self-consistency for image 7
tcpu = 501790.3 self-consistency for image 8
tcpu = 502419.4 self-consistency for image 9
activation energy (->) = 17.033973 eV
activation energy (<-) = 16.974311 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3590435 1.028998 F
3 -6791.5236960 1.453281 F
4 -6796.1024666 11.120920 F
5 -6794.0896476 8.118988 F
6 -6799.9550667 0.968854 F
7 -6798.0675162 1.845394 F
8 -6791.8337597 2.833570 F
9 -6806.5876404 0.217326 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.573 bohr
------------------------------ iteration 101 ------------------------------
tcpu = 502804.8 self-consistency for image 2
tcpu = 503216.3 self-consistency for image 3
tcpu = 503719.4 self-consistency for image 4
tcpu = 504253.5 self-consistency for image 5
tcpu = 504746.5 self-consistency for image 6
tcpu = 505205.9 self-consistency for image 7
tcpu = 505668.0 self-consistency for image 8
tcpu = 506269.3 self-consistency for image 9
activation energy (->) = 17.057420 eV
activation energy (<-) = 16.997758 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3692097 0.918183 F
3 -6791.5002488 1.509727 F
4 -6795.7677942 10.177460 F
5 -6794.2292139 9.245281 F
6 -6799.9299732 1.511494 F
7 -6798.1004664 1.292375 F
8 -6791.8383755 3.003387 F
9 -6806.5852735 0.221685 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.601 bohr
------------------------------ iteration 102 ------------------------------
tcpu = 506643.9 self-consistency for image 2
tcpu = 507054.7 self-consistency for image 3
tcpu = 507569.6 self-consistency for image 4
tcpu = 508070.4 self-consistency for image 5
tcpu = 508555.1 self-consistency for image 6
tcpu = 509045.8 self-consistency for image 7
tcpu = 509548.7 self-consistency for image 8
tcpu = 510135.2 self-consistency for image 9
activation energy (->) = 17.095110 eV
activation energy (<-) = 17.035448 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3785370 0.642912 F
3 -6791.4625591 1.918397 F
4 -6796.1210911 11.256428 F
5 -6793.9998032 8.757435 F
6 -6799.9099909 2.038452 F
7 -6798.1012272 1.495808 F
8 -6791.8493991 2.573413 F
9 -6806.5778619 0.220961 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.634 bohr
------------------------------ iteration 103 ------------------------------
tcpu = 510554.5 self-consistency for image 2
tcpu = 510967.6 self-consistency for image 3
tcpu = 511474.8 self-consistency for image 4
tcpu = 512005.3 self-consistency for image 5
tcpu = 512498.6 self-consistency for image 6
tcpu = 512946.2 self-consistency for image 7
tcpu = 513454.4 self-consistency for image 8
tcpu = 514034.6 self-consistency for image 9
activation energy (->) = 17.120235 eV
activation energy (<-) = 17.060573 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3855150 0.721068 F
3 -6791.4374342 2.087723 F
4 -6795.7691818 10.332540 F
5 -6794.1751800 9.819258 F
6 -6799.9099542 1.460507 F
7 -6798.0883334 1.413554 F
8 -6791.8668587 2.356703 F
9 -6806.5722157 0.210656 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.669 bohr
------------------------------ iteration 104 ------------------------------
tcpu = 514458.9 self-consistency for image 2
tcpu = 514872.1 self-consistency for image 3
tcpu = 515364.9 self-consistency for image 4
tcpu = 515873.1 self-consistency for image 5
tcpu = 516358.0 self-consistency for image 6
tcpu = 516802.5 self-consistency for image 7
tcpu = 517309.9 self-consistency for image 8
tcpu = 517933.1 self-consistency for image 9
activation energy (->) = 17.124502 eV
activation energy (<-) = 17.064840 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3908672 0.965796 F
3 -6791.4331672 1.425364 F
4 -6796.1320150 11.380422 F
5 -6793.9218471 9.155181 F
6 -6799.9099294 0.965100 F
7 -6798.0603846 2.202177 F
8 -6791.8559224 2.527578 F
9 -6806.5706452 0.464994 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.706 bohr
------------------------------ iteration 105 ------------------------------
tcpu = 518358.6 self-consistency for image 2
tcpu = 518770.3 self-consistency for image 3
tcpu = 519273.2 self-consistency for image 4
tcpu = 519809.1 self-consistency for image 5
tcpu = 520298.6 self-consistency for image 6
tcpu = 520752.8 self-consistency for image 7
tcpu = 521262.6 self-consistency for image 8
tcpu = 521933.1 self-consistency for image 9
activation energy (->) = 17.148355 eV
activation energy (<-) = 17.088693 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.3990891 0.980484 F
3 -6791.4093139 1.480269 F
4 -6795.7689853 10.445879 F
5 -6794.1606831 9.824997 F
6 -6799.8831902 1.523228 F
7 -6798.1044791 1.143803 F
8 -6791.8532208 2.779087 F
9 -6806.5721487 0.782283 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.734 bohr
------------------------------ iteration 106 ------------------------------
tcpu = 522351.8 self-consistency for image 2
tcpu = 522761.4 self-consistency for image 3
tcpu = 523292.2 self-consistency for image 4
tcpu = 523793.6 self-consistency for image 5
tcpu = 524279.6 self-consistency for image 6
tcpu = 524775.9 self-consistency for image 7
tcpu = 525278.5 self-consistency for image 8
tcpu = 525930.7 self-consistency for image 9
activation energy (->) = 17.186656 eV
activation energy (<-) = 17.126994 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4086956 0.633358 F
3 -6791.3710132 1.894033 F
4 -6796.1446052 11.422098 F
5 -6793.9364826 8.969570 F
6 -6799.8596081 2.131068 F
7 -6798.1045776 1.442718 F
8 -6791.8632396 2.515973 F
9 -6806.5816310 0.210074 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.764 bohr
------------------------------ iteration 107 ------------------------------
tcpu = 526298.3 self-consistency for image 2
tcpu = 526712.3 self-consistency for image 3
tcpu = 527220.9 self-consistency for image 4
tcpu = 527754.6 self-consistency for image 5
tcpu = 528244.7 self-consistency for image 6
tcpu = 528730.2 self-consistency for image 7
tcpu = 529241.3 self-consistency for image 8
tcpu = 529908.0 self-consistency for image 9
activation energy (->) = 17.211994 eV
activation energy (<-) = 17.152332 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4151578 0.664143 F
3 -6791.3456753 2.055820 F
4 -6795.7797806 10.468941 F
5 -6794.1957203 9.350088 F
6 -6799.8606051 1.519822 F
7 -6798.0912134 1.432028 F
8 -6791.8932226 1.986111 F
9 -6806.5791676 0.213561 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.796 bohr
------------------------------ iteration 108 ------------------------------
tcpu = 530324.9 self-consistency for image 2
tcpu = 530738.3 self-consistency for image 3
tcpu = 531232.4 self-consistency for image 4
tcpu = 531736.1 self-consistency for image 5
tcpu = 532220.3 self-consistency for image 6
tcpu = 532669.2 self-consistency for image 7
tcpu = 533175.7 self-consistency for image 8
tcpu = 533777.5 self-consistency for image 9
activation energy (->) = 17.216512 eV
activation energy (<-) = 17.156850 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4201485 0.898734 F
3 -6791.3411572 1.396871 F
4 -6796.1593680 11.404944 F
5 -6794.0108868 8.515192 F
6 -6799.8612477 0.988103 F
7 -6798.0559455 2.284746 F
8 -6791.8915566 2.248514 F
9 -6806.5736355 0.211620 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.831 bohr
------------------------------ iteration 109 ------------------------------
tcpu = 534199.1 self-consistency for image 2
tcpu = 534607.7 self-consistency for image 3
tcpu = 535107.3 self-consistency for image 4
tcpu = 535637.0 self-consistency for image 5
tcpu = 536130.2 self-consistency for image 6
tcpu = 536587.0 self-consistency for image 7
tcpu = 537097.4 self-consistency for image 8
tcpu = 537819.6 self-consistency for image 9
activation energy (->) = 17.240560 eV
activation energy (<-) = 17.180898 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4264754 1.036515 F
3 -6791.3171087 1.450203 F
4 -6795.7955657 10.464887 F
5 -6794.2333414 8.986896 F
6 -6799.8332775 1.560007 F
7 -6798.0802031 1.512423 F
8 -6791.8885167 2.821147 F
9 -6806.5677434 0.309205 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.862 bohr
------------------------------ iteration 110 ------------------------------
tcpu = 538241.4 self-consistency for image 2
tcpu = 538650.0 self-consistency for image 3
tcpu = 539144.7 self-consistency for image 4
tcpu = 539648.8 self-consistency for image 5
tcpu = 540138.9 self-consistency for image 6
tcpu = 540631.9 self-consistency for image 7
tcpu = 541136.8 self-consistency for image 8
tcpu = 541776.5 self-consistency for image 9
activation energy (->) = 17.279274 eV
activation energy (<-) = 17.219612 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4363947 0.634926 F
3 -6791.2783948 1.871086 F
4 -6796.1708426 11.416054 F
5 -6794.0540773 8.299772 F
6 -6799.8075919 2.174820 F
7 -6798.0847298 1.527950 F
8 -6791.8995346 2.570275 F
9 -6806.5617358 0.700298 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.894 bohr
------------------------------ iteration 111 ------------------------------
tcpu = 542194.2 self-consistency for image 2
tcpu = 542607.3 self-consistency for image 3
tcpu = 543113.6 self-consistency for image 4
tcpu = 543644.3 self-consistency for image 5
tcpu = 544138.8 self-consistency for image 6
tcpu = 544586.1 self-consistency for image 7
tcpu = 545101.0 self-consistency for image 8
tcpu = 545904.5 self-consistency for image 9
activation energy (->) = 17.304850 eV
activation energy (<-) = 17.245188 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4424078 0.615576 F
3 -6791.2528191 2.030603 F
4 -6795.8023592 10.501270 F
5 -6794.2359500 9.037586 F
6 -6799.8089165 1.541793 F
7 -6798.0757198 1.331046 F
8 -6791.9396234 1.815419 F
9 -6806.5691668 0.218513 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.923 bohr
------------------------------ iteration 112 ------------------------------
tcpu = 546281.2 self-consistency for image 2
tcpu = 546694.6 self-consistency for image 3
tcpu = 547180.6 self-consistency for image 4
tcpu = 547684.1 self-consistency for image 5
tcpu = 548170.5 self-consistency for image 6
tcpu = 548621.7 self-consistency for image 7
tcpu = 549163.4 self-consistency for image 8
tcpu = 549797.8 self-consistency for image 9
activation energy (->) = 17.309286 eV
activation energy (<-) = 17.249624 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4470574 0.827490 F
3 -6791.2483827 1.368919 F
4 -6796.1734317 11.485766 F
5 -6794.0337094 8.469185 F
6 -6799.8098331 0.990883 F
7 -6798.0456430 2.087834 F
8 -6791.9443327 2.058583 F
9 -6806.5682439 0.208948 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.957 bohr
------------------------------ iteration 113 ------------------------------
tcpu = 550172.4 self-consistency for image 2
tcpu = 550586.7 self-consistency for image 3
tcpu = 551092.6 self-consistency for image 4
tcpu = 551585.5 self-consistency for image 5
tcpu = 552081.5 self-consistency for image 6
tcpu = 552536.1 self-consistency for image 7
tcpu = 553051.3 self-consistency for image 8
tcpu = 553835.7 self-consistency for image 9
activation energy (->) = 17.333468 eV
activation energy (<-) = 17.273805 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4517291 1.069839 F
3 -6791.2242014 1.417106 F
4 -6795.7955363 10.589333 F
5 -6794.2063794 9.372796 F
6 -6799.7811666 1.591978 F
7 -6798.0400159 1.817809 F
8 -6791.9426520 2.927139 F
9 -6806.5630033 0.213344 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 13.989 bohr
------------------------------ iteration 114 ------------------------------
tcpu = 554257.4 self-consistency for image 2
tcpu = 554667.4 self-consistency for image 3
tcpu = 555162.6 self-consistency for image 4
tcpu = 555666.1 self-consistency for image 5
tcpu = 556151.4 self-consistency for image 6
tcpu = 556649.2 self-consistency for image 7
tcpu = 557154.1 self-consistency for image 8
tcpu = 557802.7 self-consistency for image 9
activation energy (->) = 17.372718 eV
activation energy (<-) = 17.313056 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4616070 0.662389 F
3 -6791.1849507 1.845671 F
4 -6796.1699212 11.575452 F
5 -6793.9755722 8.793403 F
6 -6799.7533213 2.238406 F
7 -6798.0486353 1.737002 F
8 -6791.9587373 2.714185 F
9 -6806.5540464 0.268831 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.021 bohr
------------------------------ iteration 115 ------------------------------
tcpu = 558224.5 self-consistency for image 2
tcpu = 558637.5 self-consistency for image 3
tcpu = 559149.3 self-consistency for image 4
tcpu = 559640.8 self-consistency for image 5
tcpu = 560138.6 self-consistency for image 6
tcpu = 560590.2 self-consistency for image 7
tcpu = 561113.7 self-consistency for image 8
tcpu = 561803.5 self-consistency for image 9
activation energy (->) = 17.398749 eV
activation energy (<-) = 17.339087 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4674016 0.577359 F
3 -6791.1589198 2.005648 F
4 -6795.7836034 10.667000 F
5 -6794.1707440 9.645771 F
6 -6799.7558791 1.572237 F
7 -6798.0491154 1.217662 F
8 -6792.0148739 1.868142 F
9 -6806.5483507 0.535196 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.051 bohr
------------------------------ iteration 116 ------------------------------
tcpu = 562226.2 self-consistency for image 2
tcpu = 562641.4 self-consistency for image 3
tcpu = 563136.9 self-consistency for image 4
tcpu = 563637.9 self-consistency for image 5
tcpu = 564170.9 self-consistency for image 6
tcpu = 564619.3 self-consistency for image 7
tcpu = 565165.4 self-consistency for image 8
tcpu = 565785.5 self-consistency for image 9
activation energy (->) = 17.402963 eV
activation energy (<-) = 17.343301 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4717648 0.751073 F
3 -6791.1547061 1.337250 F
4 -6796.1643902 11.627989 F
5 -6793.9307607 8.970694 F
6 -6799.7575790 0.994559 F
7 -6798.0260215 1.846012 F
8 -6792.0272592 1.998307 F
9 -6806.5528993 0.382726 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.085 bohr
------------------------------ iteration 117 ------------------------------
tcpu = 566161.5 self-consistency for image 2
tcpu = 566577.0 self-consistency for image 3
tcpu = 567078.2 self-consistency for image 4
tcpu = 567567.2 self-consistency for image 5
tcpu = 568069.8 self-consistency for image 6
tcpu = 568522.9 self-consistency for image 7
tcpu = 569037.8 self-consistency for image 8
tcpu = 569936.7 self-consistency for image 9
activation energy (->) = 17.427042 eV
activation energy (<-) = 17.367379 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4752709 1.069136 F
3 -6791.1306275 1.380951 F
4 -6795.7750675 10.704298 F
5 -6794.1577865 9.620704 F
6 -6799.7290601 1.612585 F
7 -6798.0001929 1.918544 F
8 -6792.0286459 3.073321 F
9 -6806.5543297 0.209996 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.118 bohr
------------------------------ iteration 118 ------------------------------
tcpu = 570308.9 self-consistency for image 2
tcpu = 570717.2 self-consistency for image 3
tcpu = 571287.6 self-consistency for image 4
tcpu = 571787.8 self-consistency for image 5
tcpu = 572319.8 self-consistency for image 6
tcpu = 572818.2 self-consistency for image 7
tcpu = 573360.8 self-consistency for image 8
tcpu = 574062.7 self-consistency for image 9
activation energy (->) = 17.466580 eV
activation energy (<-) = 17.406918 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4843758 0.728886 F
3 -6791.0910887 1.820141 F
4 -6796.1596527 11.642787 F
5 -6793.9334594 8.862808 F
6 -6799.6994517 2.271211 F
7 -6797.9978284 2.045902 F
8 -6792.0502520 3.016734 F
9 -6806.5480963 0.216668 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.150 bohr
------------------------------ iteration 119 ------------------------------
tcpu = 574442.2 self-consistency for image 2
tcpu = 574851.6 self-consistency for image 3
tcpu = 575359.4 self-consistency for image 4
tcpu = 575889.3 self-consistency for image 5
tcpu = 576394.4 self-consistency for image 6
tcpu = 576839.4 self-consistency for image 7
tcpu = 577359.7 self-consistency for image 8
tcpu = 578120.8 self-consistency for image 9
activation energy (->) = 17.492927 eV
activation energy (<-) = 17.433264 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4904325 0.541169 F
3 -6791.0647426 1.983298 F
4 -6795.7699609 10.707584 F
5 -6794.1675477 9.382259 F
6 -6799.7010619 1.637778 F
7 -6798.0158559 1.128192 F
8 -6792.1306515 1.927776 F
9 -6806.5397428 0.205191 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.178 bohr
------------------------------ iteration 120 ------------------------------
tcpu = 578540.8 self-consistency for image 2
tcpu = 578955.2 self-consistency for image 3
tcpu = 579450.2 self-consistency for image 4
tcpu = 579954.5 self-consistency for image 5
tcpu = 580444.6 self-consistency for image 6
tcpu = 580896.5 self-consistency for image 7
tcpu = 581443.7 self-consistency for image 8
tcpu = 582253.7 self-consistency for image 9
activation energy (->) = 17.496456 eV
activation energy (<-) = 17.436793 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4945433 0.664911 F
3 -6791.0612136 1.303177 F
4 -6796.1527422 11.651173 F
5 -6793.9615665 8.651528 F
6 -6799.7035867 1.006397 F
7 -6797.9992648 1.629219 F
8 -6792.1624799 2.036156 F
9 -6806.5364782 0.319353 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.214 bohr
------------------------------ iteration 121 ------------------------------
tcpu = 582677.7 self-consistency for image 2
tcpu = 583093.6 self-consistency for image 3
tcpu = 583635.8 self-consistency for image 4
tcpu = 584170.8 self-consistency for image 5
tcpu = 584677.7 self-consistency for image 6
tcpu = 585135.1 self-consistency for image 7
tcpu = 585652.6 self-consistency for image 8
tcpu = 586349.2 self-consistency for image 9
activation energy (->) = 17.520129 eV
activation energy (<-) = 17.460467 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.4973462 1.035463 F
3 -6791.0375397 1.341973 F
4 -6795.7620100 10.720901 F
5 -6794.1769743 9.224701 F
6 -6799.6747601 1.620766 F
7 -6797.9674516 1.827218 F
8 -6792.1850468 3.087062 F
9 -6806.5355415 0.662830 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.251 bohr
------------------------------ iteration 122 ------------------------------
tcpu = 586769.2 self-consistency for image 2
tcpu = 587179.1 self-consistency for image 3
tcpu = 587715.4 self-consistency for image 4
tcpu = 588218.9 self-consistency for image 5
tcpu = 588709.1 self-consistency for image 6
tcpu = 589203.5 self-consistency for image 7
tcpu = 589749.9 self-consistency for image 8
tcpu = 590400.3 self-consistency for image 9
activation energy (->) = 17.559684 eV
activation energy (<-) = 17.500021 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.5046667 0.841320 F
3 -6790.9979854 1.793860 F
4 -6796.1422783 11.683990 F
5 -6793.9719542 8.568825 F
6 -6799.6432007 2.281032 F
7 -6797.9384866 2.360797 F
8 -6792.2126235 3.443426 F
9 -6806.5439320 0.213091 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.285 bohr
------------------------------ iteration 123 ------------------------------
tcpu = 590771.9 self-consistency for image 2
tcpu = 591178.5 self-consistency for image 3
tcpu = 591744.6 self-consistency for image 4
tcpu = 592284.5 self-consistency for image 5
tcpu = 592788.5 self-consistency for image 6
tcpu = 593235.7 self-consistency for image 7
tcpu = 593749.0 self-consistency for image 8
tcpu = 594500.8 self-consistency for image 9
activation energy (->) = 17.586326 eV
activation energy (<-) = 17.526664 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.5117291 0.512077 F
3 -6790.9713427 1.965372 F
4 -6795.7476664 10.750609 F
5 -6794.1670504 9.285922 F
6 -6799.6413739 1.747383 F
7 -6797.9789752 1.097620 F
8 -6792.3272667 1.959689 F
9 -6806.5431884 0.196391 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.312 bohr
------------------------------ iteration 124 ------------------------------
tcpu = 594879.6 self-consistency for image 2
tcpu = 595297.6 self-consistency for image 3
tcpu = 595788.0 self-consistency for image 4
tcpu = 596292.9 self-consistency for image 5
tcpu = 596786.6 self-consistency for image 6
tcpu = 597231.1 self-consistency for image 7
tcpu = 597779.6 self-consistency for image 8
tcpu = 598597.5 self-consistency for image 9
activation energy (->) = 17.588840 eV
activation energy (<-) = 17.529178 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.5155183 0.583036 F
3 -6790.9688293 1.266144 F
4 -6796.1269236 11.731486 F
5 -6793.9479069 8.681579 F
6 -6799.6448901 1.046075 F
7 -6797.9668300 1.508821 F
8 -6792.3926982 2.034722 F
9 -6806.5423221 0.212885 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.345 bohr
------------------------------ iteration 125 ------------------------------
tcpu = 599021.1 self-consistency for image 2
tcpu = 599436.6 self-consistency for image 3
tcpu = 599933.2 self-consistency for image 4
tcpu = 600466.5 self-consistency for image 5
tcpu = 600971.7 self-consistency for image 6
tcpu = 601430.5 self-consistency for image 7
tcpu = 601951.0 self-consistency for image 8
tcpu = 602893.0 self-consistency for image 9
activation energy (->) = 17.611927 eV
activation energy (<-) = 17.552265 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.5181378 0.961946 F
3 -6790.9457422 1.299041 F
4 -6795.7282948 10.791522 F
5 -6794.1411251 9.480621 F
6 -6799.6154593 1.629975 F
7 -6797.9379449 1.684081 F
8 -6792.4646831 2.973051 F
9 -6806.5430039 0.252620 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.383 bohr
------------------------------ iteration 126 ------------------------------
tcpu = 603316.9 self-consistency for image 2
tcpu = 603728.0 self-consistency for image 3
tcpu = 604251.2 self-consistency for image 4
tcpu = 604755.7 self-consistency for image 5
tcpu = 605249.7 self-consistency for image 6
tcpu = 605744.6 self-consistency for image 7
tcpu = 606296.8 self-consistency for image 8
tcpu = 606969.1 self-consistency for image 9
activation energy (->) = 17.651342 eV
activation energy (<-) = 17.591680 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.5227082 0.968528 F
3 -6790.9063268 1.765503 F
4 -6796.1093765 11.777287 F
5 -6793.9069438 8.853203 F
6 -6799.5826910 2.258150 F
7 -6797.8894968 2.501453 F
8 -6792.5204326 3.689112 F
9 -6806.5431613 0.588012 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.423 bohr
------------------------------ iteration 127 ------------------------------
tcpu = 607395.4 self-consistency for image 2
tcpu = 607804.9 self-consistency for image 3
tcpu = 608369.2 self-consistency for image 4
tcpu = 608903.9 self-consistency for image 5
tcpu = 609415.7 self-consistency for image 6
tcpu = 609866.5 self-consistency for image 7
tcpu = 610385.7 self-consistency for image 8
tcpu = 611153.1 self-consistency for image 9
activation energy (->) = 17.678225 eV
activation energy (<-) = 17.618563 eV
image energy (eV) error (eV/A) frozen
1 -6808.5576692 0.025254 T
2 -6804.5310961 0.568694 F
3 -6790.8794443 1.947965 F
4 -6795.7075948 10.816761 F
5 -6794.1144133 9.613007 F
6 -6799.5755537 1.865803 F
7 -6797.9402205 1.217776 F
8 -6792.6656762 1.943742 F
9 -6806.5507400 0.301831 F
10 -6808.4980068 0.538717 T
path length = ****** bohr
inter-image distance = 14.450 bohr
------------------------------ iteration 128 ------------------------------
tcpu = 611532.2 self-consistency for image 2
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