<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Orca</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
</parameter>
<parameter dictRef="cc:programSubversion">
<scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<module cmlx:templateRef="basis">
<list cmlx:templateRef="group">
<array dataType="xsd:integer" dictRef="o:group" size="2">1 2</array>
<array dataType="xsd:string" dictRef="o:primitive" size="2">16s8p4d2f1g 7s4p2d1f</array>
<array dataType="xsd:string" dictRef="o:contraction" size="2">8s4p4d2f1g 4s4p2d1f</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="13">0 1 2 3 4 5 6 7 8 9 10 11 12</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="13">C C C C C C H H H H H C H</array>
<array dataType="xsd:integer" dictRef="o:group" size="13">1 1 1 1 1 1 2 2 2 2 2 1 2</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="-0.780668" y3="-1.474936" z3="0.171922"/>
<atom elementType="C" id="a2" x3="-1.684839" y3="-0.421162" z3="0.05421"/>
<atom elementType="C" id="a3" x3="1.046553" y3="0.129608" z3="0.330686"/>
<atom elementType="C" id="a4" x3="0.098206" y3="1.175229" z3="0.20859"/>
<atom elementType="C" id="a5" x3="-1.250002" y3="0.904598" z3="0.072128"/>
<atom elementType="C" id="a6" x3="2.457465" y3="0.331196" z3="0.474616"/>
<atom elementType="H" id="a7" x3="0.453256" y3="2.197361" z3="0.224407"/>
<atom elementType="H" id="a8" x3="-1.967253" y3="1.708582" z3="-0.020408"/>
<atom elementType="H" id="a9" x3="2.631502" y3="1.423738" z3="0.469451"/>
<atom elementType="H" id="a10" x3="-1.136525" y3="-2.495717" z3="0.155898"/>
<atom elementType="H" id="a11" x3="-2.740733" y3="-0.633096" z3="-0.05277"/>
<atom elementType="C" id="a12" x3="0.568152" y3="-1.201368" z3="0.308466"/>
<atom elementType="H" id="a13" x3="1.299961" y3="-1.991412" z3="0.402264"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a10" order="S"/>
<bond atomRefs2="a1 a12" order="S"/>
<bond atomRefs2="a2 a5" order="S"/>
<bond atomRefs2="a2 a11" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a6" order="S"/>
<bond atomRefs2="a3 a12" order="S"/>
<bond atomRefs2="a4 a7" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
</bondArray>
<formula concise="C7H6">
<atomArray count="7 6" elementType="C H"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">84.0749</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C7H6/c1-7-5-3-2-4-6-7/h1-6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,2,1,5,12,4,3/E:(3,4)(5,6)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3/rA:13nC3C3C3C3C3C2HHHHHC3H/rB:s1;;s3;s2s4;s3;s4;s5;s6;s1;s2;s1s3;s12;/rC:-.7807,-1.4749,.1719;-1.6848,-.4212,.0542;1.0466,.1296,.3307;.0982,1.1752,.2086;-1.25,.9046,.0721;2.4575,.3312,.4746;.4533,2.1974,.2244;-1.9673,1.7086,-.0204;2.6315,1.4237,.4695;-1.1365,-2.4957,.1559;-2.7407,-.6331,-.0528;.5682,-1.2014,.3085;1.3,-1.9914,.4023;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">VWN-3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.530000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.470000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.730000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.730000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.270000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">7.800000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2762</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="General Settings">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">B2PLYP</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">48</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">639</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">251.1085671768 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">4.440e-09</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.070 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue above threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3.944e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.032 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.104 sec</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="8">RKS RI-B2PLYP D4 RIJCOSX def2-QZVPPD AutoAux TightSCF DEFGRID3</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">nproc 0</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation"/>
<module dictRef="cc:finalization" id="finalization">
<propertyList/>
<molecule id="finalization.0">
<atomArray>
<atom elementType="C" id="a1" x3="-0.780668" y3="-1.474936" z3="0.171922"/>
<atom elementType="C" id="a2" x3="-1.684839" y3="-0.421162" z3="0.05421"/>
<atom elementType="C" id="a3" x3="1.046553" y3="0.129608" z3="0.330686"/>
<atom elementType="C" id="a4" x3="0.098206" y3="1.175229" z3="0.20859"/>
<atom elementType="C" id="a5" x3="-1.250002" y3="0.904598" z3="0.072128"/>
<atom elementType="C" id="a6" x3="2.457465" y3="0.331196" z3="0.474616"/>
<atom elementType="H" id="a7" x3="0.453256" y3="2.197361" z3="0.224407"/>
<atom elementType="H" id="a8" x3="-1.967253" y3="1.708582" z3="-0.020408"/>
<atom elementType="H" id="a9" x3="2.631502" y3="1.423738" z3="0.469451"/>
<atom elementType="H" id="a10" x3="-1.136525" y3="-2.495717" z3="0.155898"/>
<atom elementType="H" id="a11" x3="-2.740733" y3="-0.633096" z3="-0.05277"/>
<atom elementType="C" id="a12" x3="0.568152" y3="-1.201368" z3="0.308466"/>
<atom elementType="H" id="a13" x3="1.299961" y3="-1.991412" z3="0.402264"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a10" order="S"/>
<bond atomRefs2="a1 a12" order="S"/>
<bond atomRefs2="a2 a5" order="S"/>
<bond atomRefs2="a2 a11" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a6" order="S"/>
<bond atomRefs2="a3 a12" order="S"/>
<bond atomRefs2="a4 a7" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
</bondArray>
<formula concise="C7H6">
<atomArray count="7 6" elementType="C H"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">84.0749</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C7H6/c1-7-5-3-2-4-6-7/h1-6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,2,1,5,12,4,3/E:(3,4)(5,6)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3/rA:13nC3C3C3C3C3C2HHHHHC3H/rB:s1;;s3;s2s4;s3;s4;s5;s6;s1;s2;s1s3;s12;/rC:-.7807,-1.4749,.1719;-1.6848,-.4212,.0542;1.0466,.1296,.3307;.0982,1.1752,.2086;-1.25,.9046,.0721;2.4575,.3312,.4746;.4533,2.1974,.2244;-1.9673,1.7086,-.0204;2.6315,1.4237,.4695;-1.1365,-2.4957,.1559;-2.7407,-.6331,-.0528;.5682,-1.2014,.3085;1.3,-1.9914,.4023;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-269.73274008</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">251.10856718</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-520.84130726</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-859.12626858</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">338.28496133</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-538.55125301</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">268.81851293</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00340091</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">23.999998569723</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">23.999998569723</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">47.999997139446</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-18.069044884050</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-1.159495794859</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-19.228540678910</scalar>
</list>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
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<array dataType="xsd:double" dictRef="cc:energy" size="639" units="nonsi:electronvolt">-290.0135 -289.8291 -289.6930 -289.5465 -289.4984 -289.2867 -289.2295 -27.3646 -24.5005 -24.0870 -20.9413 -19.6025 -18.2274 -16.4367 -15.1060 -14.7306 -14.0435 -13.0653 -12.2905 -11.8139 -11.3630 -8.9181 -8.5941 -7.2634 -1.5467 0.5303 0.6197 1.0015 1.1703 1.6974 1.7803 1.9153 2.0739 2.6409 3.3039 3.5963 3.6468 3.9428 4.0991 4.2244 4.5737 4.9384 5.0491 5.2245 5.3100 5.5654 5.5767 5.6293 5.6897 5.9728 6.1661 6.3104 6.4626 6.5048 6.6594 6.8365 7.0874 7.1270 7.1821 7.4067 7.5769 7.8798 7.9758 8.2922 8.4233 8.7017 8.7108 8.7548 8.8961 9.2228 9.3655 9.5729 9.6513 9.9501 9.9512 10.0678 10.1368 10.2651 10.4312 10.4593 10.9792 11.0848 11.5606 11.6324 11.7776 11.9206 11.9330 11.9577 12.0187 12.1712 12.2233 12.3284 12.5639 12.6753 12.7219 13.1072 13.6064 13.6127 14.0016 14.1230 14.5014 14.5618 14.7013 14.7510 14.8548 15.2917 15.3364 15.4334 15.4712 15.5585 15.7090 16.0552 16.1321 16.4778 16.4894 16.7907 17.0754 17.3171 17.3418 17.4192 17.5029 17.9936 18.2733 18.8516 19.0933 19.5355 19.6790 19.8582 20.1438 20.2278 20.3744 20.4278 20.7849 20.8167 21.0214 21.2609 21.5830 21.8802 22.4305 22.4816 23.0082 23.5109 23.8604 24.2124 24.2710 24.2922 24.6792 24.8741 25.3277 25.4533 25.7103 25.7812 26.4208 26.4733 26.6527 26.7316 26.9846 27.2125 27.6498 28.0457 28.2911 28.4303 28.7526 29.0004 29.4035 29.4528 30.0035 30.2712 31.0311 31.3513 31.3619 31.7270 31.8897 32.3774 32.6281 32.6423 32.9087 33.2868 34.0514 34.3876 34.3980 34.7134 35.3450 35.6366 35.8287 36.0144 36.4194 36.5747 37.1523 37.5318 37.6933 39.0981 39.3345 39.7230 40.6148 40.7631 41.0660 41.6435 41.8363 42.1925 42.4350 43.0686 44.3315 44.4211 46.0184 46.7101 47.2578 48.1991 48.3842 48.8439 49.4019 49.5503 50.1842 50.6161 50.9797 51.2095 51.5067 52.4881 52.5963 53.0339 53.3874 53.6049 53.8642 54.1051 54.2775 54.7077 55.3026 55.4640 55.8189 55.9085 56.3763 57.2429 57.3969 57.5647 57.9152 58.0772 58.2940 58.4729 59.2334 59.3165 59.7515 60.1119 60.5756 61.0095 61.0816 61.3375 61.4603 61.7785 62.2055 62.4446 63.1199 63.1388 63.5337 63.6274 64.0689 64.5299 64.6621 65.1583 65.8031 66.2374 66.9061 66.9892 67.0479 67.4555 67.7627 68.0479 68.4434 69.4971 69.8868 70.9331 71.9610 72.0071 72.1703 72.2286 72.4887 72.9931 73.1353 73.2151 73.4913 73.7263 74.5200 74.6756 75.1500 75.1685 75.3201 75.7831 76.1853 76.2683 76.4947 76.8051 77.4453 77.5831 77.6385 78.0295 78.6737 78.8887 79.1125 79.1240 79.5954 79.7892 79.8949 80.1289 80.5244 81.1367 81.9706 82.2799 82.6852 83.4697 83.6866 84.1527 84.5213 84.7356 85.8842 86.0159 86.8288 87.1679 88.5783 89.2940 89.9326 90.2147 90.3111 91.5430 92.0222 92.1645 93.0649 94.5777 95.1570 95.1783 96.0281 96.5365 96.7055 96.9270 97.6327 97.8720 98.6799 99.3394 99.5071 100.4028 100.4974 100.7840 101.2046 101.3883 101.5555 101.8716 102.3859 105.6248 106.3400 107.0042 107.9444 108.5209 108.7246 110.2862 111.8790 112.5911 113.3601 114.6781 116.3108 116.7999 117.5885 117.6821 119.2481 119.9967 121.8177 125.5007 126.7307 126.9800 127.8630 129.0714 130.9978 131.6341 132.7602 134.1415 135.6065 135.7351 136.6721 137.9059 139.1369 139.2504 141.1284 141.7593 141.8043 141.8779 142.5607 142.6326 143.1869 143.9126 144.2220 144.4328 145.2314 146.2584 146.3170 147.1295 147.2328 147.8334 148.7964 149.4552 149.6121 150.2027 150.7096 151.5775 151.8512 152.2268 153.3702 153.6162 154.2977 154.4293 155.3317 155.7951 156.3921 156.4342 157.2990 158.1251 158.6246 160.2064 160.9651 161.1781 162.0589 162.1270 162.6826 163.0985 163.9504 164.4868 164.6767 164.8637 164.9509 165.5981 166.0388 166.1721 167.3580 167.3965 167.7672 167.8962 168.0581 168.7187 168.8543 169.1517 169.6752 170.8316 171.0198 171.4183 171.4768 171.7844 171.9275 172.1627 172.9526 173.1554 173.2696 173.8977 174.2609 174.5106 174.6000 174.8809 175.6815 176.0789 176.1446 176.4000 176.6079 176.7088 176.7205 176.9799 177.9579 178.4302 179.1396 179.5406 179.6207 180.4156 180.8728 181.3721 181.4403 182.0665 182.2234 183.3850 183.5071 184.3191 184.3306 184.4682 185.0409 185.2597 185.7748 185.9612 186.4413 187.0432 187.5094 187.8123 187.9359 188.2844 188.3125 188.5038 188.8635 190.5552 190.7366 192.2199 193.1695 193.4329 193.7944 194.1984 196.5887 196.6476 197.1025 197.7740 198.2464 198.4346 198.9888 200.9025 200.9183 201.5480 202.3551 205.0593 205.7721 205.7977 206.2449 206.2833 206.8473 207.5342 207.9547 208.4733 209.1626 209.5470 209.7423 209.8958 210.2629 210.5820 210.9858 212.9585 213.0685 213.6704 213.8714 214.7687 214.8956 216.2919 217.4651 217.8241 218.4856 219.7759 220.0627 220.9490 221.4371 221.5433 222.8250 223.8324 223.9658 224.7896 224.8225 225.4458 225.5432 226.3107 226.8254 227.0102 227.9301 228.2196 228.6854 229.0049 229.2300 229.6226 230.1335 230.4857 230.7612 231.4224 231.9607 232.0737 232.2593 233.0286 233.5269 233.8648 234.5552 234.5786 234.6473 235.5848 236.1998 236.7532 236.7823 238.2484 239.7522 240.1815 241.2121 241.8031 242.4516 243.1410 243.3193 244.7442 245.8986 246.0828 247.0923 248.4754 248.5188 249.8929 251.9479 253.2168 259.4785 261.8021 263.7270 265.3973 268.8490 269.0322 269.1259 269.9485 270.1981 270.3071 272.8976 273.4918 273.6020 274.0437 275.3422 276.1279 277.5778 279.8463 281.0375 282.5330 283.8319 284.0864 284.5215 285.8980 289.1375 292.1733 296.5205 298.0834 299.5960 303.8528 323.6911 336.5234 339.7575 350.9832 354.2446 359.3532 366.6687 773.7830 777.9468 786.6816 787.2658 796.6403 800.6047 808.7009 4029.7358 4032.3308 4041.5709 4042.0677 4050.4004 4054.4941 4063.1657</array>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="13">0 1 2 3 4 5 6 7 8 9 10 11 12</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="13">C C C C C C H H H H H C H</array>
<array dataType="xsd:double" dictRef="x:charge" size="13">-1.209154 -0.393514 -0.440708 0.999879 -1.742256 -0.511771 0.241172 0.438362 0.007181 0.496934 0.524411 1.206045 0.383419</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="13">0 1 2 3 4 5 6 7 8 9 10 11 12</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="13">C C C C C C H H H H H C H</array>
<array dataType="xsd:double" dictRef="x:charge" size="13">0.098892 0.108129 -0.325148 0.101903 0.095878 0.347425 -0.061214 -0.068748 -0.197945 -0.068614 -0.061995 0.095123 -0.063687</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="13">0 1 2 3 4 5 6 7 8 9 10 11 12</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="13">C C C C C C H H H H H C H</array>
<array dataType="xsd:double" dictRef="o:na" size="13">7.2092 6.3935 6.4407 5.0001 7.7423 6.5118 0.7588 0.5616 0.9928 0.5031 0.4756 4.7940 0.6166</array>
<array dataType="xsd:double" dictRef="o:za" size="13">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="13">-1.2092 -0.3935 -0.4407 0.9999 -1.7423 -0.5118 0.2412 0.4384 0.0072 0.4969 0.5244 1.2060 0.3834</array>
<array dataType="xsd:double" dictRef="o:va" size="13">5.5190 2.2632 3.9174 1.0938 6.0107 2.1210 1.1843 0.7665 1.2409 0.7480 0.6133 0.0417 0.9183</array>
<array dataType="xsd:double" dictRef="o:bva" size="13">5.5190 2.2632 3.9174 1.0938 6.0107 2.1210 1.1843 0.7665 1.2409 0.7480 0.6133 0.0417 0.9183</array>
<array dataType="xsd:double" dictRef="o:fa" size="13">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="48">1.6021 1.4099 -0.1282 2.1815 -0.2553 -0.1608 0.5129 -0.1346 0.3872 0.1034 -0.4980 -0.6936 2.0275 0.1975 0.2027 0.4017 -1.1933 -0.3699 1.3436 0.8430 0.3582 -0.2622 -0.1539 0.1331 1.0156 0.1237 0.9741 0.2851 0.6001 0.2232 0.2090 0.1440 -0.1246 -0.2914 0.2720 0.4075 -0.1157 -0.1698 0.2101 -0.7459 1.1810 -0.2190 0.1777 0.1188 0.1194 0.1403 -0.1056 0.5255</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 1 0 2 0 3 0 4 0 5 0 8 0 9 0 10 0 11 0 12 1 2 1 3 1 4 1 5 1 9 1 10 1 11 2 3 2 4 2 5 2 6 2 7 2 8 2 10 2 11 2 12 3 4 3 5 3 6 3 7 3 8 3 10 3 11 4 5 4 6 4 7 4 8 4 9 4 10 4 11 5 8 6 11 7 11 7 12 8 11 9 11 10 11 11 12</matrix>
</module>
</module>
<module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-270.106422324</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.008952482</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-270.115374806013</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.61887 0.03924 -1.57963 0.60105 -0.37606 0.22499 -0.18402 0.01290 -0.17112</array>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.60472</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.07889</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
