diff --git a/avogadro/quantumio/orca.cpp b/avogadro/quantumio/orca.cpp index 8578236e74..83105b3ae1 100644 --- a/avogadro/quantumio/orca.cpp +++ b/avogadro/quantumio/orca.cpp @@ -249,7 +249,9 @@ void ORCAOutput::processLine(std::istream& in, GaussianSet* basis) Core::lexicalCast(list[6]) * m_coordFactor, Core::lexicalCast(list[7]) * m_coordFactor); - m_atomNums.push_back(Core::lexicalCast(list[2])); + unsigned char atomicNum = + Core::Elements::atomicNumberFromSymbol(Core::trimmed(list[1])); + m_atomNums.push_back(atomicNum); m_atomPos.push_back(pos); m_atomLabel.push_back(Core::trimmed(list[1])); getline(in, key);