<?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">6.1.1</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="4">1 2 3 4</array>
<array dataType="xsd:string" dictRef="o:primitive" size="4">17s11p7d1f 7s4p1d 11s6p2d1f 4s1p</array>
<array dataType="xsd:string" dictRef="o:contraction" size="4">6s4p4d1f 3s2p1d 5s3p2d1f 2s1p</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="115">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="115">Fe Fe C C N N C C C C C C H H C C H H C C C C H H C C N N C C N N C C C C C C H H C C H H C C H H C C H H C C N N C C N N C C C C C C H H C C H H C C H H C C H H C C N N C C N N C C C C C C H H C C H H C C C C H H C C N N N H H H H</array>
<array dataType="xsd:integer" dictRef="o:group" size="115">1 1 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 2 2 4 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 2 2 4 4 2 2 3 3 3 4 4 4 4</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="Fe" id="a1" x3="-0.000751" y3="0.000111" z3="1.611498"/>
<atom elementType="Fe" id="a2" x3="0.000576" y3="-0.000115" z3="-1.692306"/>
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<bond atomRefs2="a103 a105" order="S"/>
<bond atomRefs2="a104 a106" order="S"/>
<bond atomRefs2="a104 a108" order="S"/>
</bondArray>
<formula concise="C64H32Fe2N17">
<atomArray count="64 32 2 17" elementType="C H Fe N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1118.4887000000012</scalar>
</property>
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</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-5</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">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.720000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.810000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">4.800000</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">4499</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">Fe</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">587</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1673</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">17673.1835300058 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">CNVKDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</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">1.000e-02</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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>
</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">1.000e-10 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 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-06 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-03 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<array dataType="xsd:string" dictRef="cc:keywords" size="6">RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ Freq</array>
<array dataType="xsd:string" dictRef="cc:keywords" size="1">MORead</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">moinp</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">"start.gbw"</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter"/>
</module>
<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">nprocs 64</scalar>
</module>
<module cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
<array dataType="xsd:string" dictRef="o:basisparameter" size="4">newgto Fe "def2-TZVP" end</array>
<array dataType="xsd:string" dictRef="o:basisparameter" size="4">newgto O "def2-TZVP" end</array>
<array dataType="xsd:string" dictRef="o:basisparameter" size="4">newgto N "def2-TZVP" end</array>
<array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
</module>
<scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">2</scalar>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">2000</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter"/>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation"/>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">17673.18353000575007</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-23586.25718360834435</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-43343.38326032034820</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">19757.12607671200385</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-11792.31368104747889</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">5879.23999194118460</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00575477395233</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">294.001521981322</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">293.001530674304</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">587.003052655626</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-448.620274660991</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-24.605401421329</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-473.225676082320</scalar>
</list>
</module>
<module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:s2">1.763945</scalar>
<scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2deviation">1.013945</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
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<scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
</list>
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<scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomicchargesspin">
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</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
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</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
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<array dataType="xsd:double" dictRef="o:bva" size="115">4.8243 5.2233 3.7330 3.7327 2.9680 2.9742 3.7327 3.7328 3.7203 3.7222 3.7665 3.7667 0.9957 0.9958 3.7696 3.7695 0.9785 0.9786 3.7696 3.7695 3.7665 3.7667 0.9957 0.9958 3.7205 3.7223 2.7526 2.7672 3.7326 3.7331 2.9679 2.9745 3.7329 3.7325 3.7204 3.7222 3.7664 3.7667 0.9957 0.9958 3.7696 3.7694 0.9785 0.9786 3.7697 3.7694 0.9785 0.9786 3.7664 3.7667 0.9957 0.9958 3.7204 3.7221 2.7530 2.7668 3.7329 3.7328 2.9680 2.9749 3.7332 3.7328 3.7204 3.7221 3.7665 3.7667 0.9957 0.9958 3.7697 3.7693 0.9785 0.9786 3.7697 3.7693 0.9785 0.9786 3.7664 3.7667 0.9957 0.9958 3.7204 3.7222 2.7534 2.7667 3.7331 3.7324 2.9678 2.9745 3.7327 3.7332 3.7204 3.7221 3.7663 3.7667 0.9957 0.9958 3.7697 3.7694 0.9785 0.9786 3.7697 3.7694 3.7664 3.7667 0.9957 0.9958 3.7204 3.7222 2.7529 2.7673 2.6047 0.9785 0.9786 0.9785 0.9786</array>
<array dataType="xsd:double" dictRef="o:fa" size="115">1.1581 0.4195 0.0000 0.0000 0.0005 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0824 0.0000 0.0000 0.0000 0.0000</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="139">0.3412 0.6985 0.6984 0.6992 0.6990 1.3159 0.7134 0.7126 0.7119 0.7126 1.6244 1.1540 1.0360 1.3054 1.1465 1.0379 1.3109 1.1541 1.1466 1.0360 1.3051 1.0379 1.3108 1.3588 1.2365 1.3584 1.2364 0.9774 1.3548 0.9773 1.3559 0.9779 1.3385 0.9779 1.3373 1.3548 0.9779 1.3559 0.9779 0.9775 1.3588 0.9773 1.3584 1.3050 1.3111 1.1541 1.0360 1.1467 1.0378 1.1539 1.1467 1.0360 1.3054 1.0378 1.3106 1.3588 1.2365 1.3585 1.2364 0.9775 1.3548 0.9773 1.3558 0.9779 1.3385 0.9779 1.3373 0.9779 1.3548 0.9778 1.3558 0.9775 1.3588 0.9774 1.3584 1.3050 1.3108 1.1542 1.0361 1.1468 1.0377 1.1541 1.1468 1.0361 1.3054 1.0377 1.3108 1.3587 1.2365 1.3585 1.2364 0.9776 1.3548 0.9773 1.3558 0.9779 1.3385 0.9779 1.3373 0.9779 1.3548 0.9778 1.3558 0.9775 1.3587 0.9773 1.3585 1.3055 1.3106 1.1540 1.0360 1.1466 1.0378 1.1542 1.1467 1.0361 1.3050 1.0379 1.3110 1.3587 1.2366 1.3583 1.2364 0.9775 1.3548 0.9774 1.3558 0.9779 1.3385 0.9779 1.3373 1.3549 0.9779 1.3558 0.9779 0.9776 1.3587 0.9773 1.3585</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="139">0 1 0 4 0 30 0 58 0 86 0 110 1 5 1 31 1 59 1 87 1 110 2 4 2 24 2 108 3 5 3 25 3 109 4 6 5 7 6 8 6 26 7 9 7 27 8 10 8 24 9 11 9 25 10 12 10 14 11 13 11 15 14 16 14 18 15 17 15 19 18 20 18 111 19 21 19 112 20 22 20 24 21 23 21 25 26 28 27 29 28 30 28 52 29 31 29 53 30 32 31 33 32 34 32 54 33 35 33 55 34 36 34 52 35 37 35 53 36 38 36 40 37 39 37 41 40 42 40 44 41 43 41 45 44 46 44 48 45 47 45 49 48 50 48 52 49 51 49 53 54 56 55 57 56 58 56 80 57 59 57 81 58 60 59 61 60 62 60 82 61 63 61 83 62 64 62 80 63 65 63 81 64 66 64 68 65 67 65 69 68 70 68 72 69 71 69 73 72 74 72 76 73 75 73 77 76 78 76 80 77 79 77 81 82 84 83 85 84 86 84 106 85 87 85 107 86 88 87 89 88 90 88 108 89 91 89 109 90 92 90 106 91 93 91 107 92 94 92 96 93 95 93 97 96 98 96 100 97 99 97 101 100 102 100 113 101 103 101 114 102 104 102 106 103 105 103 107</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.441072925</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5913.514762031787</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">0.001891699 0.001603295 0.003494994 0.000128885 -0.000253948 -0.000125063 0.738446190 -0.895511459 -0.157065270</array>
<scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.157104200</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.399327141</scalar>
</module>
<module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
<scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
<scalar dataType="xsd:double" dictRef="cc:totalmass">1150.78</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-5913.51476203</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.83914330</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.05347071</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-5912.61931548</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05630326</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.83914330</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.89544655</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-5912.61931548</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-5912.61837127</scalar>
</module>
<module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00065446</scalar>
<scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.09258772</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01927459</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02233123</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.13484799</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-5912.61837127</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.13484799</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-5912.75321926</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.76154277</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
