From ad21c32891b9d0f62b8b95f4f001f796ba00a41b Mon Sep 17 00:00:00 2001
From: Geoff Hutchison <geoff.hutchison@gmail.com>
Date: Mon, 14 Oct 2024 18:27:21 -0400
Subject: [PATCH] Fixed to work with Q-chem example with intensities

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
---
 avogadro/quantumio/molden.cpp | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/avogadro/quantumio/molden.cpp b/avogadro/quantumio/molden.cpp
index 08beeb1b5..e551dca45 100644
--- a/avogadro/quantumio/molden.cpp
+++ b/avogadro/quantumio/molden.cpp
@@ -252,6 +252,7 @@ void MoldenFile::processLine(std::istream& in)
           // or we're at the next vibration
           if (m_vibDisplacements.size() == m_frequencies.size()) {
             // TODO: might need to go back to read intensities
+            in.seekg(currentPos);
             break;
           }
         }
@@ -265,6 +266,12 @@ void MoldenFile::processLine(std::istream& in)
           if (list.size() == 2)
             m_RamanIntensities.push_back(Core::lexicalCast<double>(list[1]));
 
+          if (m_IRintensities.size() == m_frequencies.size()) {
+            // we're done
+            break;
+          }
+
+          currentPos = in.tellg();
           getline(in, line);
           line = Core::trimmed(line);
         }