Sorry, forgot to attach the file. Here it is.
Simone
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<?xml version="1.0" encoding="UTF-8" ?>
<cml xmlns="http://www.xml-cml.org/schema"
xsi:schemaLocation="http://www.xml-cml.org/schema../../schema.xsd"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xmlns:ccml="http://www.xml-cml.org/schema/cml2/comp"
xmlns:units="http://www.xml-cml.org/units/units"
xmlns:cml="http://www.xml-cml.org/dict/cmlDict"
xmlns:dc="http://purl.org/dc/elements/1.1/">
<metadata name="dc:creator" content="Steven Bachrach" />
<metadata name="dc:date" content="2006-07-06" />
<molecule title="Benzene">
<scalar dictRef="ccml:program">Gaussian 03</scalar>
<scalar dictRef="ccml:version">x86-Linux-G03 RevB.03</scalar>
<property title="Job Type" dictRef="gaussian:JobType">
<string>Frequency</string>
</property>
<formula concise="C 6 H 6" formalCharge="0" />
<property title="Multiplicity" dictRef="ccml:spinMultiplicity">
<scalar>1</scalar>
</property>
<ccml:basisSet>
<ccml:name>6-311+G(d,p) (5D, 7F)</ccml:name>
</ccml:basisSet>
<scalar dictRef="cml:pointgroup" convention="cml:cml">D6H</scalar>
<atomArray>
<atom id="a1" elementType="C" x3="0.000000" y3="1.394479" z3="0.000000" />
<atom id="a2" elementType="C" x3="1.207655" y3="0.697240" z3="0.000000" />
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<atom id="a5" elementType="C" x3="-1.207655" y3="-0.697240" z3="0.000000" />
<atom id="a6" elementType="C" x3="-1.207655" y3="0.697240" z3="0.000000" />
<atom id="a7" elementType="H" x3="0.000000" y3="2.478665" z3="0.000000" />
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<property title="Rotational Constants" dictRef="ccml:rotationalConstants">
<array dataType="xsd:double" units="units:GHz">5.70533 5.70533 2.85266</array>
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<propertyList title="Energy">
<property title="Electronic Energy" dictRef="gaussian:ElectronicEnergy">
<string title="QMMethod" dictRef="gaussian:QMMethod">RB3LYP</string>
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<property title="Zero-Point Vibrational Energy" dictRef="gaussian:ZPVE">
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<scalar units="units:Kcal/mol">62.83930</scalar>
</property>
<property title="Enthalpy" dictRef="gaussian:Enthalpy">
<string title="QMMethod" dictRef="gaussian:QMMethod">RB3LYP</string>
<scalar units="units:hartree">-232.205753</scalar>
</property>
<property title="Free Energy" dictRef="gaussian:FreeEnergy">
<string title="QMMethod" dictRef="gaussian:QMMethod">RB3LYP</string>
<scalar units="units:hartree">-232.236222</scalar>
</property>
</propertyList>
<property title="S**2" dictRef="gaussian:S**2">
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<property title="Dipole" dictRef="ccml:dipole">
<array dataType="xsd:double" units="units:debye">0.0000 0.0000 0.0000</array>
<scalar units="units:debye">0.0000</scalar>
</property>
<propertyList title="Frequency Array">
<property title="Mode 1" dictRef="gaussian:VibrationalFrequency">
<scalar title="Frequency" units="units:cm**-1">409.6752</scalar>
<scalar title="IRintensity" units="units:km/mol">0.0000</scalar>
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<property title="Mode 2" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 8" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 9" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 10" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 11" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 13" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 15" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 17" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 25" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 28" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 29" dictRef="gaussian:VibrationalFrequency">
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<property title="Mode 30" dictRef="gaussian:VibrationalFrequency">
<scalar title="Frequency" units="units:cm**-1">3193.9493</scalar>
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</property>
</propertyList>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a4" order="2"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a4 a10" order="1"/>
<bond atomRefs2="a5 a6" order="2"/>
<bond atomRefs2="a5 a11" order="1"/>
<bond atomRefs2="a6 a12" order="1"/>
</bondArray>
<identifier>1/C6H6/c1-2-4-6-5-3-1/h1-6H</identifier>
</molecule>
</cml>
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