Mangled geometry output in latest build

[oliver-s-lee]

Hi guys, thanks for the nice code!

Describe the bug
The final structure: section of the xtb output is mangled in the current main branch version:

================
 final structure:
================
20
 xtb: 6.7.1 (2b5cd48)
C            0.23214922887247       -1.39278257913795       -0.00000000000000
\00\00\00\00         1.28957114206430       -0.47878688145614       -0.00000000000000
\C0U^@         1.06669387509307        0.88062922664888       -0.00000000000000
\00\00\00\00        -0.23214922887246        1.39278257913795       -0.00000000000000
\00\00\00\00        -1.28957114206430        0.47878688145614       -0.00000000000000
\00\00\00\00        -1.06669387509306       -0.88062922664888       -0.00000000000000
\C0U^@         2.30536392276090       -0.85043208728081        0.00000000000000
\00\00\00\00         1.91122902064848        1.55264622868467        0.00000000000000
\00\00\00\00        -2.30536392276090        0.85043208728081       -0.00000000000001
@�\00\00        -1.91122902064848       -1.55264622868467       -0.00000000000000
\00\00\00\00        -0.53042460833023        2.81781528904524        0.00000000000001
�\00\00\00         0.34639804333816        3.81557171269986        0.00000000000001
\00\00\00\00        -1.58834764733158        3.05388350343584       -0.00000000000000
\00\00\00\00         0.02454615007613        4.84276516330775       -0.00000000000001
\00**"         1.41113387950543        3.65666067211329       -0.00000000000001
\A7b+P         0.53042460833023       -2.81781528904524        0.00000000000000
\A7b+P        -0.34639804333816       -3.81557171269985        0.00000000000000
@Q\B6'         1.58834764733158       -3.05388350343584        0.00000000000000
\00\00\00\00        -0.02454615007613       -4.84276516330774        0.00000000000000
�\00\00\00        -1.41113387950543       -3.65666067211328       -0.00000000000000

This seems to be present wherever the structure is printed, including xtbopt.log, xtbopt.xyz, and xtbtopo.mol.

Interestingly, running with --verbose changes the output to:

================
 final structure:
================
20
 xtb: 6.7.1 (2b5cd48)
C            0.23214923676729       -1.39278257935656        0.00000000000000
\00\00\00\00         1.28957114604601       -0.47878687759008        0.00000000000000
\00\00\00\00         1.06669386809846        0.88062922982347        0.00000000000000
\00\00\00\00        -0.23214923676729        1.39278257935656        0.00000000000000
,\E1\E7a        -1.28957114604601        0.47878687759008        0.00000000000000
�Z,y        -1.06669386809846       -0.88062922982347        0.00000000000000
\00\00\00\00         2.30536393225329       -0.85043206815141        0.00000000000000
\00\00\00\00         1.91122900904010        1.55264623786210        0.00000000000000
\00\00\00\00        -2.30536393225329        0.85043206815141       -0.00000000000000
\00\00\00\00        -1.91122900904009       -1.55264623786210       -0.00000000000000
\00\00\00\00        -0.53042461461963        2.81781528915626       -0.00000000000000
\00\00\00\00         0.34639804639102        3.81557170254606       -0.00000000000000
\00\00\00\00        -1.58834765287332        3.05388350708608       -0.00000000000000
\00\00\00\00         0.02454616857765        4.84276515911555       -0.00000000000000
\00\00\00\00         1.41113388014688        3.65666064604276       -0.00000000000000
\00\00\00\00         0.53042461461963       -2.81781528915625        0.00000000000000
���\00        -0.34639804639102       -3.81557170254606        0.00000000000000
ssia         1.58834765287332       -3.05388350708608        0.00000000000000
te t        -0.02454616857765       -4.84276515911555       -0.00000000000000
tion        -1.41113388014688       -3.65666064604275       -0.00000000000001

Which appears to be partially repeating the output from the previous timing section at the end:

 ANCopt (total)                0 d,  0 h,  0 min,  0.139 sec
 optimizer setup                ...        0 min,  0.000 sec (  0.029%)
 model hessian                  ...        0 min,  0.001 sec (  0.912%)
 ANC generation                 ...        0 min,  0.001 sec (  0.454%)
 coordinate transformation      ...        0 min,  0.000 sec (  0.022%)
 single point calculation       ...        0 min,  0.136 sec ( 97.758%)
 optimization log               ...        0 min,  0.001 sec (  0.397%)
 hessian update                 ...        0 min,  0.000 sec (  0.024%)
 rational function              ...        0 min,  0.000 sec (  0.259%)

Perhaps a coincidence, but it looks like hessian, update, rational and function?

To Reproduce
Steps to reproduce the behaviour:

1. Pull latest git version (6.7.1 (2b5cd48)) and build with meson, gfortran & oblas (CentOS 8)
2. Draw a structure
3. run xtb dvb_opt.xyz --opt --verbose > dvb_opt.out

Example: dvb_opt.zip

Expected behaviour
The atoms should be printed.

Additional context
Doesn't seem to be limited to just opts.

[alan-arnold]

Same behaviour with bleeding edge 6.7.1 (b31754b) built with conda, gfortran & openblas (AArch64 VMWare 26/Ubuntu 26.04)