updated contributor list and some formatting

Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
gorges97 · Mar 25, 2024 · 02d9103 · 02d9103
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commit 02d9103
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diff --git a/README.md b/README.md
@@ -126,6 +126,7 @@ features reality:
 - S. Ehlert ([@awvwgk](https://github.com/awvwgk))
 - S. Ehrlich
 - I. Gerasimov ([@FulgurIgor](https://github.com/fulgurigor))
+- J. Gorges ([@gorges97](https://github.com/gorges97))
 - [S. Grimme](https://www.chemie.uni-bonn.de/pctc/mulliken-center/grimme/) ([@stefangrimme](https://github.com/stefangrimme))
 - C. Hölzer ([@hoelzerC](https://github.com/hoelzerc))
 - A. Katbashev ([@Albkat](https://github.com/albkat))

diff --git a/src/prog/thermo.f90 b/src/prog/thermo.f90
@@ -112,8 +112,6 @@ subroutine xtbThermo(env, argParser)
       call readHessian(env, mol, hessian, reader, format=hFormat)
       call reader%close
 
-
-
       if (bhess) then
          call rescale_freq(env,argParser,mol,hessian,freq) ! frequencies have to be rescaled 
       else 
@@ -128,9 +126,9 @@ subroutine xtbThermo(env, argParser)
         call diagHessian(env, hessian, freq)
 
         call preigf(env%unit, freq, autorcm)
+
+        call env%checkpoint("Could not read hessian from '"//file//"'")
       end if
-
-      !call env%checkpoint("Could not read hessian from '"//file//"'")
    else
       freq(:) = -1.0_wp
    end if