<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">17s11p7d1f 7s4p1d 11s6p2d1f 4s1p 11s6p2d1f 5s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">6s4p4d1f 3s2p1d 5s3p2d1f 2s1p 5s3p2d1f 3s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="125">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="125">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 5 5 6 6 5 6 6 5 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a107" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a89 a109" order="S"/>
                  <bond atomRefs2="a90 a92" order="S"/>
                  <bond atomRefs2="a90 a110" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a91 a107" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
                  <bond atomRefs2="a92 a108" order="S"/>
                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a93 a97" order="S"/>
                  <bond atomRefs2="a94 a96" order="S"/>
                  <bond atomRefs2="a94 a98" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a97 a101" order="S"/>
                  <bond atomRefs2="a98 a100" order="S"/>
                  <bond atomRefs2="a98 a102" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a114" order="S"/>
                  <bond atomRefs2="a102 a115" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a107" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
                  <bond atomRefs2="a104 a108" order="S"/>
                  <bond atomRefs2="a104 a106" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a125" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
               </bondArray>
               <formula concise="C64H38Fe2N17O4">
                  <atomArray count="64 38 2 17 4" elementType="C H Fe N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1182.486300000001</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/2C32H16N8.2Fe.N.H3O2.2H2O/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;1-3-2;;/h2*1-16H;;;;1-2H;2*1H2/q2*-4;+4;+5;;;;/p-1/rC64H33Fe2N17O.H3O2.H2O/c84-66(80-57-41-25-9-10-26-42(41)58(80)72-60-45-29-13-14-30-46(45)62(82(60)66)74-64-48-32-16-15-31-47(48)63(83(64)66)73-61-44-28-12-11-27-43(44)59(71-57)81(61)66)75-65-76-49-33-17-1-2-18-34(33)50(76)68-52-37-21-5-6-22-38(37)54(78(52)65)70-56-40-24-8-7-23-39(40)55(79(56)65)69-53-36-20-4-3-19-35(36)51(67-49)77(53)65;1-3-2;/h1-32,84H;1-2H;1H2">
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,69.2,70.2,71.2,72.2,73.2,74.2,75.2;3.2;</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-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">4761</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">TS5</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">625</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1833</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">19865.3231104525 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">1.000e-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">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>
               <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">4761</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">TS5</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">625</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1833</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">19878.3583227588 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">1.000e-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">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>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">UKS RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ OptTS 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">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </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>
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Fe" id="a1" x3="0.06492003" y3="-0.09943719" z3="1.34142795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                           </atom>
                           <atom elementType="Fe" id="a2" x3="0.13433344" y3="-0.10983129" z3="-1.9149616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.23374415" y3="-2.84843639" z3="1.36290032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a4" x3="-2.615923" y3="-1.23553453" z3="-2.07237766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
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                           <bond atomRefs2="a87 a89" order="S"/>
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                           <bond atomRefs2="a92 a94" order="S"/>
                           <bond atomRefs2="a92 a108" order="S"/>
                           <bond atomRefs2="a93 a95" order="S"/>
                           <bond atomRefs2="a93 a97" order="S"/>
                           <bond atomRefs2="a94 a96" order="S"/>
                           <bond atomRefs2="a94 a98" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a97 a101" order="S"/>
                           <bond atomRefs2="a98 a100" order="S"/>
                           <bond atomRefs2="a98 a102" order="S"/>
                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a101 a114" order="S"/>
                           <bond atomRefs2="a102 a115" order="S"/>
                           <bond atomRefs2="a102 a104" order="S"/>
                           <bond atomRefs2="a103 a107" order="S"/>
                           <bond atomRefs2="a103 a105" order="S"/>
                           <bond atomRefs2="a104 a108" order="S"/>
                           <bond atomRefs2="a104 a106" order="S"/>
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                           <bond atomRefs2="a117 a119" order="S"/>
                           <bond atomRefs2="a120 a121" order="S"/>
                           <bond atomRefs2="a120 a122" order="S"/>
                           <bond atomRefs2="a121 a123" order="S"/>
                           <bond atomRefs2="a123 a124" order="S"/>
                        </bondArray>
                        <formula concise="C64H38Fe2N17O4">
                           <atomArray count="64 38 2 17 4" elementType="C H Fe N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1182.486300000001</scalar>
                        </property>
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                  </module>
               </module>
            </module>
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               <module cmlx:templateRef="geometry">
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                  <formula convention="iupac:inchi" inline="InChI=1/2C32H16N8.2Fe.N.H3O2.2H2O/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;1-3-2;;/h2*1-16H;;;;1-2H;2*1H2/q2*-4;+4;+5;;;;/p-1/rC64H33Fe2N17O.H3O2.H2O/c84-66(80-57-41-25-9-10-26-42(41)58(80)72-60-45-29-13-14-30-46(45)62(82(60)66)74-64-48-32-16-15-31-47(48)63(83(64)66)73-61-44-28-12-11-27-43(44)59(71-57)81(61)66)75-65-76-49-33-17-1-2-18-34(33)50(76)68-52-37-21-5-6-22-38(37)54(78(52)65)70-56-40-24-8-7-23-39(40)55(79(56)65)69-53-36-20-4-3-19-35(36)51(67-49)77(53)65;1-3-2;/h1-32,84H;1-2H;1H2">
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id="auxInfo">AuxInfo=1/1/N:15,19,45,41,97,101,73,69,11,21,49,37,93,103,77,65,9,25,53,35,91,107,81,63,7,3,29,89,33,85,57,61,5,31,87,59,27,109,55,83;16,20,46,42,98,102,74,70,12,22,50,38,94,104,78,66,10,26,54,36,92,108,82,64,8,4,30,90,34,86,58,62,6,32,88,60,28,110,56,84;2;1;111;120,123,121;116;117/E:2*(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);;;;(1,2);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33-1,34-1,35-1,36-1,37.2,38.2,39.2,40.2;;;;3.2;;/rA:125nFeFeC3C3NNC3C3C3C3C3C3HHC3C3HHC3C3C3C3HHC3C3N2N2C3C3NNC3C3C3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3N2N2C3C3NNC3C3C3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3N2N2C3C3NNC3C3C3C3C3C3HHC3C3HHC3C3C3C3HHC3C3N2N2N2HHHHOOHHOH2HOHH/rB:;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s15;s16;s19;s20;s21;s22;s3s9s21;s4s10s22;s7;s8;s27;s28;s1s29;s2s30;s31;s32;s33;s34;s35;s36;s37;s38;s37;s38;s41;s42;s41;s42;s45;s46;s45;s46;s49;s50;s29s35s49;s30s36s50;s33;s34;s55;s56;s1s57;s2s58;s59;s60;s61;s62;s63;s64;s65;s66;s65;s66;s69;s70;s69;s70;s73;s74;s73;s74;s77;s78;s57s63s77;s58s64s78;s61;s62;s83;s84;s1s85;s2s86;s87;s88;s89;s90;s91;s92;s93;s94;s93;s94;s97;s98;s97;s98;s101;s102;s103;s104;s85s91s103;s86s92s104;s3s89;s4s90;s1s2;s19;s20;s101;s102;;s1;s116;s117;;s120;s120;s121;s123;s116;/rC:.0955,-.093,1.3401;.1066,-.0883,-1.9114;1.2564,-2.8431,1.3481;-2.6482,-1.2036,-2.0808;1.4884,-1.4925,1.3916;-1.8387,-.0864,-2.1236;2.8367,-1.2614,1.3594;-2.6463,1.0313,-2.0716;3.5344,-2.5431,1.2967;-4.0401,.6186,-2.0072;4.8886,-2.8722,1.2172;-5.2286,1.3458,-1.9085;5.65,-2.0908,1.2171;-5.2131,2.4361,-1.8862;5.2209,-4.2263,1.1275;-6.4188,.6218,-1.819;6.2712,-4.522,1.0641;-7.3693,1.1544,-1.7348;4.2243,-5.2235,1.1194;-6.4204,-.7891,-1.8286;2.8692,-4.8931,1.2008;-5.2317,-1.5145,-1.9268;2.0887,-5.6552,1.1885;-5.2186,-2.605,-1.9185;2.5383,-3.5398,1.2885;-4.0414,-.7889,-2.0153;3.4607,-.0996,1.3426;-2.2689,2.2906,-2.0549;2.8368,1.062,1.3482;-1.0088,2.6647,-2.0781;1.4899,1.2953,1.3689;.1083,1.8545,-2.127;1.2598,2.6439,1.3111;1.2271,2.6631,-2.0817;2.543,3.3394,1.2561;.8138,4.0567,-2.0231;2.8738,4.6914,1.1644;1.5412,5.246,-1.9341;2.0932,5.4531,1.1438;2.6316,5.2309,-1.9207;4.2303,5.0214,1.0935;.8174,6.436,-1.8416;4.528,6.0707,1.0221;1.3502,7.3869,-1.7646;5.2259,4.0246,1.1163;-.5936,6.4368,-1.8376;6.277,4.3194,1.0611;-1.1249,7.3884,-1.7576;4.8923,2.6704,1.2115;-1.3192,5.2477,-1.9264;5.6535,1.889,1.224;-2.4097,5.2338,-1.9076;3.5379,2.3433,1.2808;-.5936,4.0576,-2.0195;.1025,3.2679,1.2695;2.4863,2.2871,-2.0576;-1.0588,2.6467,1.3079;2.8623,1.0272,-2.0667;-1.2941,1.2991,1.3617;2.0535,-.0896,-2.1178;-2.6442,1.0687,1.3242;2.8605,-1.2076,-2.0586;-3.3389,2.3509,1.2687;4.2537,-.7949,-1.9828;-4.693,2.6853,1.205;5.4418,-1.5218,-1.8759;-5.4574,1.907,1.2094;5.4264,-2.6122,-1.8564;-5.0214,4.0411,1.1293;6.6308,-.7976,-1.7742;-6.0714,4.3406,1.0816;7.5807,-1.3301,-1.6834;-4.0219,5.0357,1.1185;6.6319,.6134,-1.779;-4.3165,6.0866,1.0629;7.5825,1.1452,-1.6915;-2.6671,4.7007,1.1824;5.4439,1.3386,-1.886;-1.8838,5.4598,1.1711;5.4302,2.4291,-1.8736;-2.3395,3.3454,1.2562;4.2549,.6128,-1.9883;-3.2684,-.0922,1.301;2.4825,-2.4668,-2.0414;-2.6479,-1.2562,1.3188;1.2228,-2.8415,-2.0711;-1.2976,-1.4892,1.375;.1056,-2.0323,-2.1301;-1.0671,-2.8401,1.3336;-1.013,-2.8401,-2.0843;-2.3478,-3.5337,1.2562;-.6002,-4.2335,-2.0166;-2.679,-4.8875,1.1672;-1.3279,-5.4224,-1.9252;-1.8986,-5.6498,1.167;-2.4184,-5.4072,-1.916;-4.0325,-5.2172,1.0696;-.6046,-6.6121,-1.8254;-4.3292,-6.2668,.9995;-1.1378,-7.5627,-1.7469;-5.0291,-4.2192,1.0628;.8064,-6.6129,-1.8164;-4.6979,-2.8655,1.1524;1.5324,-5.4242,-1.907;-5.4594,-2.0844,1.1405;2.6228,-5.4103,-1.8842;-3.344,-2.5359,1.2482;.8074,-4.2343,-2.0075;.095,-3.464,1.3204;-2.2726,-2.4634,-2.0675;.1096,-.0973,-.3213;4.5212,-6.2731,1.0497;-7.3721,-1.3207,-1.752;-6.0786,-4.5147,.9875;1.3374,-7.5642,-1.7311;.4041,1.9088,4.0395;.0956,-.158,3.2332;.7652,1.3782,4.7596;-.8953,-.1853,3.6899;-2.0879,-.1199,4.3825;-2.1703,1.0553,4.5026;-2.8551,-.4696,3.9216;-1.948,2.2668,4.6229;-2.4443,2.7926,3.9892;-.6441,2.1373,4.2996;/R:/0/N:16,20,46,42,98,102,74,70,15,19,45,41,97,101,73,69,12,22,50,38,94,104,78,66,11,21,49,37,93,103,77,65,10,26,54,36,92,108,82,64,9,25,53,35,91,107,81,63,8,4,30,90,34,86,58,62,7,3,29,89,33,85,57,61,2,1,28,110,56,84,27,109,55,83,111,6,32,88,60,5,31,87,59,117;120,123,121;116/E:(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)(67,68,69,70)(71,72,73,74)(76,77,78,79)(80,81,82,83);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.5,67.2,68.2,69.2,70.2,71.2,72.2,73.2,74.2,75.2;3.2;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.944237598995</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945233066736</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945588937149</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945688824908</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945516175240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945470311337</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945468665317</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945521463725</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945571668267</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945630490105</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945731853713</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945663439181</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945680167971</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945700527251</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945717156700</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945733197199</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945735272773</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945745884866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945750183865</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="125">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="125">-0.318532 -0.159654 0.515017 0.515376 -0.466095 -0.478013 0.516458 0.515603 0.017335 0.018430 0.005162 0.011153 0.035568 0.037989 -0.022726 -0.014654 0.027063 0.030050 -0.022746 -0.015063 0.005150 0.011642 0.035237 0.037896 0.017071 0.017986 -0.619823 -0.608795 0.521865 0.515786 -0.456721 -0.478146 0.530528 0.515312 0.022800 0.018001 0.007611 0.011562 0.035676 0.037965 -0.022211 -0.014605 0.027054 0.030117 -0.022460 -0.014359 0.026849 0.030163 0.004571 0.010945 0.035004 0.037998 0.019979 0.018043 -0.611374 -0.607933 0.517769 0.514751 -0.467376 -0.479844 0.512096 0.514465 0.018158 0.017383 0.004478 0.010387 0.035163 0.037604 -0.020639 -0.015659 0.028054 0.029835 -0.021534 -0.015416 0.028227 0.029960 0.003925 0.011108 0.036724 0.037988 0.012950 0.017537 -0.628084 -0.608268 0.508770 0.514583 -0.465715 -0.478899 0.514297 0.515121 0.019204 0.018043 0.004790 0.010917 0.035363 0.037871 -0.022683 -0.015256 0.027255 0.029945 -0.022674 -0.015560 0.003971 0.011024 0.034820 0.037729 0.017419 0.017645 -0.618264 -0.608603 0.054114 0.027025 0.029926 0.027320 0.029857 -0.197480 -0.109763 0.147293 0.129489 -0.360385 0.114480 0.116941 -0.387210 0.110358 0.121072</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="125">0.989618 -0.770557 -0.004820 0.002717 -0.015466 -0.001184 -0.006734 0.002519 -0.000249 0.000182 -0.001329 0.000384 0.000001 0.000000 -0.000271 0.000446 -0.000014 0.000001 -0.001168 0.000374 -0.000526 0.000455 -0.000002 0.000000 -0.001313 0.000064 0.001972 0.000487 -0.007075 0.002497 -0.007808 0.001733 -0.005503 0.002811 -0.001196 0.000082 -0.000499 0.000483 -0.000001 -0.000001 -0.001352 0.000320 -0.000006 0.000003 -0.000398 0.000416 -0.000009 0.000003 -0.001381 0.000399 0.000003 0.000001 -0.000205 0.000221 0.001274 0.000404 -0.005558 0.003157 -0.014047 -0.001606 -0.005409 0.002594 -0.000463 0.000388 -0.001015 0.000295 0.000000 0.000000 -0.000603 0.000727 -0.000012 -0.000000 -0.000744 0.000379 -0.000013 0.000000 -0.000857 0.000607 0.000000 -0.000001 -0.000737 0.000067 0.001813 0.000262 -0.004762 0.002470 0.001405 0.001485 -0.004481 0.002867 -0.000176 0.000083 -0.000759 0.000572 0.000001 0.000001 -0.000363 0.000339 -0.000011 0.000002 -0.000283 0.000622 -0.000845 0.000319 0.000001 0.000000 0.000106 0.000368 0.001201 0.000418 -0.178659 -0.000014 0.000001 -0.000009 0.000002 0.352965 0.652042 0.001353 0.000550 0.005761 -0.000062 -0.000318 0.006028 -0.000147 -0.000103</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="125">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="125">26.4801 26.1443 5.4959 5.5169 7.2959 7.3731 5.4991 5.5167 5.9957 5.9810 6.0288 6.0225 1.0153 1.0093 5.9582 5.9543 1.0184 1.0120 5.9592 5.9550 6.0280 6.0194 1.0164 1.0103 5.9943 5.9839 7.5643 7.5475 5.4941 5.5172 7.2967 7.3718 5.4527 5.5214 5.9889 5.9833 6.0311 6.0204 1.0161 1.0104 5.9583 5.9547 1.0186 1.0117 5.9572 5.9547 1.0191 1.0117 6.0344 6.0222 1.0169 1.0093 5.9948 5.9809 7.5552 7.5401 5.4843 5.5213 7.3185 7.3721 5.4528 5.5238 5.9855 5.9823 6.0362 6.0229 1.0179 1.0111 5.9553 5.9556 1.0171 1.0123 5.9557 5.9555 1.0167 1.0120 6.0320 6.0214 1.0134 1.0100 6.0308 5.9828 7.6253 7.5389 5.4833 5.5239 7.2893 7.3730 5.4924 5.5174 5.9953 5.9804 6.0336 6.0229 1.0163 1.0096 5.9565 5.9545 1.0184 1.0122 5.9578 5.9559 6.0343 6.0206 1.0178 1.0111 5.9872 5.9843 7.5632 7.5470 6.7185 1.0185 1.0122 1.0182 1.0122 8.5574 8.4105 0.6732 0.6342 8.7490 0.6260 0.7050 8.7649 0.7079 0.6306</array>
                     <array dataType="xsd:double" dictRef="o:za" size="125">26.0000 26.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="125">-0.4801 -0.1443 0.5041 0.4831 -0.2959 -0.3731 0.5009 0.4833 0.0043 0.0190 -0.0288 -0.0225 -0.0153 -0.0093 0.0418 0.0457 -0.0184 -0.0120 0.0408 0.0450 -0.0280 -0.0194 -0.0164 -0.0103 0.0057 0.0161 -0.5643 -0.5475 0.5059 0.4828 -0.2967 -0.3718 0.5473 0.4786 0.0111 0.0167 -0.0311 -0.0204 -0.0161 -0.0104 0.0417 0.0453 -0.0186 -0.0117 0.0428 0.0453 -0.0191 -0.0117 -0.0344 -0.0222 -0.0169 -0.0093 0.0052 0.0191 -0.5552 -0.5401 0.5157 0.4787 -0.3185 -0.3721 0.5472 0.4762 0.0145 0.0177 -0.0362 -0.0229 -0.0179 -0.0111 0.0447 0.0444 -0.0171 -0.0123 0.0443 0.0445 -0.0167 -0.0120 -0.0320 -0.0214 -0.0134 -0.0100 -0.0308 0.0172 -0.6253 -0.5389 0.5167 0.4761 -0.2893 -0.3730 0.5076 0.4826 0.0047 0.0196 -0.0336 -0.0229 -0.0163 -0.0096 0.0435 0.0455 -0.0184 -0.0122 0.0422 0.0441 -0.0343 -0.0206 -0.0178 -0.0111 0.0128 0.0157 -0.5632 -0.5470 0.2815 -0.0185 -0.0122 -0.0182 -0.0122 -0.5574 -0.4105 0.3268 0.3658 -0.7490 0.3740 0.2950 -0.7649 0.2921 0.3694</array>
                     <array dataType="xsd:double" dictRef="o:va" size="125">6.4460 5.6818 3.7172 3.7353 2.9275 2.9593 3.7208 3.7362 3.7214 3.7271 3.7619 3.7673 0.9950 0.9960 3.7674 3.7712 0.9785 0.9794 3.7697 3.7717 3.7642 3.7704 0.9951 0.9967 3.7207 3.7313 2.7414 2.7810 3.7324 3.7336 2.9923 2.9662 3.7210 3.7360 3.7303 3.7301 3.7605 3.7701 0.9950 0.9964 3.7679 3.7720 0.9785 0.9794 3.7670 3.7724 0.9784 0.9795 3.7599 3.7665 0.9947 0.9957 3.7231 3.7256 2.7519 2.7818 3.7238 3.7330 2.9382 2.9678 3.6953 3.7343 3.7051 3.7258 3.7595 3.7689 0.9949 0.9963 3.7630 3.7719 0.9787 0.9793 3.7620 3.7722 0.9788 0.9794 3.7527 3.7687 0.9947 0.9964 3.6917 3.7273 2.6777 2.7803 3.6969 3.7358 2.9257 2.9684 3.7349 3.7322 3.7230 3.7263 3.7620 3.7684 0.9950 0.9967 3.7648 3.7712 0.9785 0.9794 3.7675 3.7718 3.7633 3.7702 0.9952 0.9965 3.7161 3.7293 2.7435 2.7774 2.5627 0.9785 0.9794 0.9785 0.9793 2.0303 2.0750 0.9152 0.9656 1.7260 0.9479 0.9463 1.7030 0.9469 0.9542</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="125">5.9772 5.4073 3.7172 3.7353 2.9268 2.9592 3.7208 3.7362 3.7214 3.7271 3.7619 3.7673 0.9950 0.9960 3.7674 3.7712 0.9785 0.9794 3.7697 3.7717 3.7642 3.7704 0.9951 0.9967 3.7207 3.7313 2.7414 2.7810 3.7324 3.7336 2.9921 2.9661 3.7209 3.7360 3.7303 3.7301 3.7605 3.7701 0.9950 0.9964 3.7679 3.7720 0.9785 0.9794 3.7670 3.7724 0.9784 0.9795 3.7599 3.7665 0.9947 0.9957 3.7231 3.7256 2.7519 2.7818 3.7238 3.7330 2.9378 2.9677 3.6953 3.7343 3.7051 3.7258 3.7595 3.7689 0.9949 0.9963 3.7630 3.7719 0.9787 0.9793 3.7620 3.7722 0.9788 0.9794 3.7527 3.7687 0.9947 0.9964 3.6917 3.7273 2.6777 2.7803 3.6969 3.7358 2.9252 2.9683 3.7349 3.7322 3.7230 3.7263 3.7620 3.7684 0.9950 0.9967 3.7648 3.7712 0.9785 0.9794 3.7675 3.7718 3.7633 3.7702 0.9952 0.9965 3.7161 3.7293 2.7435 2.7774 2.5222 0.9785 0.9794 0.9785 0.9793 1.8981 1.6792 0.9151 0.9654 1.7260 0.9479 0.9463 1.7030 0.9469 0.9541</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="125">0.4689 0.2745 0.0000 0.0000 0.0007 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 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0004 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 0.0405 0.0000 0.0000 0.0000 0.0000 0.1322 0.3958 0.0001 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="152">0.3005 0.7396 0.7746 0.7432 0.7467 1.3067 0.7413 0.7465 0.7570 0.7610 0.7576 1.6628 1.1505 1.0280 1.2978 1.1253 1.0463 1.3184 1.1634 -0.1263 1.1270 1.0280 1.2898 1.0463 1.3169 1.3624 1.2395 1.3573 1.2296 0.9774 1.3492 0.9774 1.3565 0.9777 1.3424 0.9781 1.3354 1.3510 0.9777 1.3572 0.9779 0.9766 1.3631 0.9756 1.3601 1.2916 1.3152 1.1616 1.0228 1.1270 1.0472 1.1456 -0.1022 1.1227 1.0213 1.2967 1.0473 1.3221 1.3661 1.2425 1.3566 1.2307 0.9777 1.3446 0.9778 1.3587 0.9777 1.3470 0.9780 1.3343 0.9776 1.3441 0.9781 1.3586 0.9780 1.3653 0.9785 1.3544 1.3003 1.3147 1.1477 1.0202 1.1280 1.0473 1.1347 1.1273 1.0268 1.2572 1.0471 1.3161 1.3613 1.2256 1.3533 1.2322 0.9786 1.3467 0.9789 1.3601 0.9773 1.3403 0.9782 1.3332 0.9781 1.3455 0.9782 1.3601 0.9813 1.3543 0.9787 1.3537 1.2616 1.3212 1.1378 1.0362 1.1239 1.0468 1.1605 1.1277 1.0326 1.2897 1.0472 1.3131 1.3586 1.2368 1.3547 1.2315 0.9774 1.3505 0.9773 1.3589 0.9778 1.3386 0.9782 1.3335 1.3519 0.9777 1.3595 0.9781 0.9773 1.3585 0.9778 1.3560 0.3670 0.8891 0.5807 0.5981 0.3156 0.4911 0.9031 0.4429 0.9088 0.3640</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="152">0 1 0 4 0 30 0 58 0 86 0 110 0 116 1 5 1 31 1 59 1 87 1 110 2 4 2 24 2 108 3 5 3 25 3 109 4 6 4 110 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 30 110 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 97 101 100 102 100 113 101 103 101 114 102 104 102 106 103 105 103 107 115 116 115 117 115 124 116 118 118 119 119 120 119 121 120 122 122 123 122 124</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="125">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="125">-0.480117 -0.144279 0.504115 0.483116 -0.295921 -0.373093 0.500918 0.483315 0.004296 0.018977 -0.028812 -0.022501 -0.015343 -0.009305 0.041791 0.045674 -0.018421 -0.011997 0.040761 0.044983 -0.028006 -0.019382 -0.016403 -0.010290 0.005710 0.016093 -0.564347 -0.547512 0.505926 0.482777 -0.296652 -0.371817 0.547334 0.478564 0.011086 0.016729 -0.031055 -0.020396 -0.016147 -0.010377 0.041670 0.045323 -0.018599 -0.011715 0.042757 0.045263 -0.019054 -0.011725 -0.034446 -0.022169 -0.016933 -0.009321 0.005167 0.019143 -0.555241 -0.540137 0.515667 0.478710 -0.318479 -0.372076 0.547227 0.476169 0.014537 0.017684 -0.036157 -0.022905 -0.017906 -0.011078 0.044713 0.044367 -0.017128 -0.012270 0.044338 0.044454 -0.016713 -0.012028 -0.031990 -0.021427 -0.013396 -0.010043 -0.030755 0.017208 -0.625341 -0.538935 0.516730 0.476071 -0.289251 -0.373038 0.507605 0.482600 0.004691 0.019615 -0.033610 -0.022905 -0.016273 -0.009637 0.043518 0.045546 -0.018423 -0.012191 0.042237 0.044120 -0.034308 -0.020562 -0.017832 -0.011075 0.012817 0.015658 -0.563178 -0.547023 0.281492 -0.018453 -0.012154 -0.018183 -0.012231 -0.557446 -0.410543 0.326751 0.365758 -0.749024 0.374015 0.295028 -0.764896 0.292149 0.369416</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="125">1.044832 -0.807517 -0.005723 0.003556 -0.016793 0.002065 -0.008941 0.003294 0.000533 0.000010 -0.001691 0.000416 0.000063 -0.000012 -0.000097 0.000483 -0.000008 -0.000023 -0.001371 0.000382 -0.000461 0.000528 0.000015 -0.000016 -0.001281 -0.000174 0.004304 -0.000351 -0.009919 0.003348 -0.006332 0.005270 -0.008527 0.003718 -0.001241 -0.000185 -0.000387 0.000583 0.000017 -0.000019 -0.001594 0.000312 0.000066 -0.000012 -0.000239 0.000448 0.000010 -0.000018 -0.001718 0.000453 0.000068 -0.000013 0.000650 0.000034 0.003229 -0.000532 -0.008560 0.003975 -0.011616 0.000402 -0.007341 0.003286 0.000075 0.000303 -0.001224 0.000254 0.000046 -0.000007 -0.000580 0.000841 0.000015 -0.000041 -0.000788 0.000347 0.000022 -0.000020 -0.000967 0.000707 0.000037 -0.000025 -0.000450 -0.000263 0.003700 -0.000530 -0.006624 0.003162 -0.000258 0.003520 -0.005884 0.003674 0.000189 -0.000204 -0.000924 0.000667 0.000033 -0.000021 -0.000353 0.000310 0.000006 -0.000015 -0.000245 0.000712 -0.001097 0.000296 0.000039 -0.000008 0.000709 0.000299 0.002708 -0.000425 -0.207108 0.000044 -0.000018 0.000003 -0.000031 0.361137 0.668097 -0.008109 -0.008578 0.008061 -0.001189 -0.000759 0.007838 -0.000499 -0.004245</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
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               </module>
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                  <bond atomRefs2="a92 a108" order="S"/>
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                  <bond atomRefs2="a98 a100" order="S"/>
                  <bond atomRefs2="a98 a102" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a114" order="S"/>
                  <bond atomRefs2="a102 a115" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a103 a107" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
                  <bond atomRefs2="a104 a108" order="S"/>
                  <bond atomRefs2="a104 a106" order="S"/>
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                  <bond atomRefs2="a117 a119" order="S"/>
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                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
               </bondArray>
               <formula concise="C64H38Fe2N17O4">
                  <atomArray count="64 38 2 17 4" elementType="C H Fe N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1182.486300000001</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/2C32H16N8.2Fe.N.H3O2.2H2O/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;1-3-2;;/h2*1-16H;;;;1-2H;2*1H2/q2*-4;+4;+5;;;;/p-1/rC64H33Fe2N17O.H3O2.H2O/c84-66(80-57-41-25-9-10-26-42(41)58(80)72-60-45-29-13-14-30-46(45)62(82(60)66)74-64-48-32-16-15-31-47(48)63(83(64)66)73-61-44-28-12-11-27-43(44)59(71-57)81(61)66)75-65-76-49-33-17-1-2-18-34(33)50(76)68-52-37-21-5-6-22-38(37)54(78(52)65)70-56-40-24-8-7-23-39(40)55(79(56)65)69-53-36-20-4-3-19-35(36)51(67-49)77(53)65;1-3-2;/h1-32,84H;1-2H;1H2">
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</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">-6217.47608548430890</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">19865.32311045253300</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-26082.79911221397560</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-48140.86678058411781</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">22058.06766837014220</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-12399.97456296845667</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">6182.49847748414777</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00565751987284</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">313.001215453625</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">312.001216323947</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">625.002431777572</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-476.439588960676</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-26.200011380555</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-502.639600341232</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.529164</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">0.779164</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468152115</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">1220.82</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-6216.97132616</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-6216.97038195</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">0.10512958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01937000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02241491</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.14756895</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-6216.97038195</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.14756895</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-6217.11795089</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.82628671</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.516532</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">0.766532</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468871621</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.514003</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">0.764003</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468947017</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.513228</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">0.763228</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.469265575</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.514749</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">0.764749</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.467991977</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512376</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">0.762376</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.469523361</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512106</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">0.762106</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468480942</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.513074</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">0.763074</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.469124237</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.513244</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">0.763244</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.469010805</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512965</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">0.762965</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468966118</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.513235</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">0.763235</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468995053</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512529</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">0.762529</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468969360</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512933</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">0.762933</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468936699</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512784</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">0.762784</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468936634</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512863</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">0.762863</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468917303</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512694</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">0.762694</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468892705</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512835</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">0.762835</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468878231</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512735</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">0.762735</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468852749</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512803</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">0.762803</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468862480</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">1.512786</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">0.762786</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="324">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="324" units="nonsi:electronvolt">-6970.1234 -6969.9273 -819.5121 -818.9594 -707.1737 -706.6778 -706.6187 -706.5342 -706.3073 -706.2653 -520.3151 -519.7555 -518.4960 -518.1935 -391.5924 -390.8864 -390.8847 -390.8661 -390.8594 -390.3570 -390.3037 -390.2871 -390.2531 -390.0530 -390.0505 -390.0483 -390.0436 -389.6477 -389.6258 -389.5948 -389.5329 -279.6982 -279.6957 -279.6951 -279.6949 -279.6928 -279.6924 -279.6883 -279.6868 -279.2687 -279.2637 -279.2621 -279.2602 -279.2600 -279.2518 -279.2470 -279.2238 -277.7789 -277.7775 -277.7771 -277.7752 -277.7705 -277.7681 -277.7655 -277.7636 -277.7634 -277.7611 -277.7564 -277.7549 -277.7538 -277.7488 -277.7474 -277.7413 -277.7413 -277.7386 -277.7322 -277.7315 -277.7288 -277.7287 -277.7222 -277.7188 -277.5337 -277.5266 -277.5257 -277.5215 -277.5203 -277.5196 -277.5179 -277.5110 -277.5105 -277.5079 -277.5053 -277.5043 -277.4784 -277.4687 -277.4618 -277.4551 -277.4532 -277.4470 -277.4380 -277.4321 -277.4318 -277.4218 -277.3807 -277.3577 -96.1257 -94.9721 -63.3993 -62.3668 -62.2405 -61.8213 -61.3627 -61.2867 -27.9827 -27.5629 -27.5623 -27.5436 -27.1284 -27.1153 -26.7033 -26.5850 -26.3736 -26.3001 -25.8456 -25.6636 -25.2160 -25.1398 -25.1386 -24.7029 -24.6900 -24.3237 -24.3153 -23.8715 -23.4841 -23.4209 -23.4197 -23.3918 -23.1707 -23.1306 -23.1183 -23.0780 -21.6738 -21.2795 -20.9531 -20.9506 -20.9247 -20.9068 -20.8237 -20.7321 -20.7315 -20.6026 -20.6007 -20.5979 -20.5703 -20.4789 -20.4230 -20.4157 -20.3181 -19.7895 -19.4534 -19.1901 -19.1898 -18.8176 -18.8051 -17.8492 -17.5379 -17.4443 -17.3857 -17.3852 -17.2256 -17.2109 -17.1465 -17.0754 -17.0553 -16.9016 -16.8193 -16.6234 -16.4517 -16.4507 -16.2583 -16.1512 -16.1419 -16.1360 -15.8595 -15.3588 -15.3559 -15.3437 -15.0364 -15.0227 -15.0106 -14.9191 -14.9187 -14.7210 -14.6006 -14.5942 -14.4279 -14.2016 -13.9033 -13.8621 -13.5775 -13.5416 -13.4314 -13.3962 -13.3956 -13.3321 -13.2038 -13.1765 -13.1213 -13.0713 -13.0588 -13.0388 -12.9905 -12.9891 -12.9700 -12.8127 -12.8018 -12.7777 -12.7149 -12.6790 -12.5341 -12.4928 -12.4448 -12.3038 -12.2693 -12.2325 -12.2284 -12.2119 -12.1480 -12.0688 -11.9915 -11.9821 -11.9776 -11.9620 -11.9367 -11.9349 -11.8726 -11.8399 -11.7388 -11.7036 -11.6865 -11.6499 -11.6313 -11.5055 -11.1443 -11.0650 -11.0165 -10.8924 -10.7652 -10.5712 -10.4663 -10.4127 -10.3598 -10.3537 -10.3448 -10.3320 -10.3207 -10.3044 -10.2621 -10.1782 -10.1665 -10.1631 -10.1568 -10.0830 -10.0640 -10.0456 -9.9864 -9.9288 -9.8798 -9.8767 -9.8572 -9.7818 -9.7077 -9.7049 -9.6879 -9.5918 -9.5557 -9.5323 -9.5272 -9.4007 -9.3406 -9.2686 -9.2389 -9.0517 -8.7731 -8.7490 -8.6703 -8.5945 -8.5469 -8.5254 -8.4542 -8.3625 -8.2919 -8.2534 -8.1283 -8.0673 -8.0644 -7.8192 -7.6645 -7.6352 -7.4330 -7.4294 -7.3827 -7.3668 -7.3523 -7.3352 -7.2594 -7.2482 -7.1026 -7.0525 -7.0516 -7.0122 -7.0021 -6.9161 -6.9023 -6.8958 -6.8677 -6.7747 -6.7558 -6.6576 -6.5160 -6.3353 -5.5770 -4.8859 -3.3872 -3.3712 -2.9993 -2.8933 -2.8378 -2.7037 -2.6696 -1.7624 -1.6749 -1.5117 -1.1847</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="323">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
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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">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="125">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="125">-0.489417 -0.149378 0.506301 0.481767 -0.302178 -0.374793 0.509303 0.483294 0.005181 0.018106 -0.032466 -0.022419 -0.016110 -0.009950 0.041937 0.044819 -0.018508 -0.012078 0.041891 0.044993 -0.032504 -0.022898 -0.016254 -0.010480 0.006283 0.017579 -0.567814 -0.546728 0.508862 0.481941 -0.295757 -0.371774 0.557053 0.481431 0.009297 0.019149 -0.032804 -0.023009 -0.015597 -0.010156 0.042571 0.045583 -0.018809 -0.011984 0.042473 0.045488 -0.019156 -0.012021 -0.036292 -0.023645 -0.017571 -0.010128 0.003919 0.019609 -0.551201 -0.544250 0.530372 0.481860 -0.328255 -0.372714 0.539815 0.479836 -0.007096 0.018412 -0.032254 -0.022622 -0.016566 -0.010450 0.043852 0.045039 -0.017351 -0.012581 0.043718 0.044424 -0.017232 -0.012393 -0.028963 -0.021044 -0.013621 -0.010068 -0.021019 0.017190 -0.588552 -0.544398 0.479100 0.478989 -0.296268 -0.372329 0.510986 0.480990 0.004908 0.017770 -0.031422 -0.021999 -0.016226 -0.010257 0.042345 0.044713 -0.018322 -0.012341 0.042519 0.045084 -0.034439 -0.022632 -0.016553 -0.010145 0.012894 0.018590 -0.562972 -0.544809 0.293774 -0.018479 -0.012201 -0.018169 -0.012397 -0.562338 -0.405838 0.324319 0.366994 -0.736885 0.373562 0.293828 -0.766470 0.293242 0.370842</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="125">1.038181 -0.795850 -0.005747 0.003520 -0.012795 0.001233 -0.008959 0.003332 0.000819 0.000055 -0.001782 0.000420 0.000067 -0.000013 -0.000007 0.000556 -0.000009 -0.000027 -0.001342 0.000481 -0.000463 0.000501 0.000016 -0.000016 -0.001179 -0.000090 0.004440 -0.000450 -0.010007 0.003283 -0.006775 0.005676 -0.008432 0.003772 -0.001234 -0.000248 -0.000478 0.000657 0.000021 -0.000022 -0.001528 0.000258 0.000062 -0.000010 -0.000318 0.000519 0.000012 -0.000021 -0.001689 0.000413 0.000067 -0.000012 0.000608 0.000093 0.002957 -0.000601 -0.008283 0.004005 -0.010413 0.000519 -0.007881 0.003565 0.000160 0.000141 -0.001307 0.000375 0.000048 -0.000012 -0.000522 0.000743 0.000015 -0.000037 -0.000987 0.000444 0.000032 -0.000024 -0.000831 0.000651 0.000032 -0.000023 -0.000648 -0.000183 0.004011 -0.000636 -0.006860 0.003501 -0.006344 0.004270 -0.005899 0.003628 -0.000245 -0.000011 -0.000834 0.000562 0.000031 -0.000018 -0.000645 0.000479 0.000018 -0.000021 -0.000390 0.000583 -0.001117 0.000458 0.000040 -0.000014 0.000466 0.000125 0.002659 -0.000585 -0.210148 0.000045 -0.000024 0.000011 -0.000026 0.354396 0.674370 -0.008011 -0.008873 0.008814 -0.001207 -0.000722 0.007086 -0.000524 -0.003893</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="125">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="125">-0.322227 -0.159833 0.514849 0.514940 -0.464974 -0.479062 0.516824 0.515080 0.017751 0.018050 0.004611 0.010825 0.035368 0.037941 -0.023085 -0.015131 0.027105 0.030024 -0.022856 -0.015448 0.004545 0.010758 0.035310 0.037781 0.018004 0.017871 -0.619524 -0.608713 0.521094 0.515429 -0.456607 -0.478462 0.531404 0.515390 0.023438 0.018490 0.007490 0.011200 0.035901 0.037920 -0.022368 -0.014873 0.027040 0.030070 -0.022840 -0.014850 0.026848 0.030063 0.004074 0.010672 0.034872 0.037805 0.019408 0.018471 -0.609313 -0.608224 0.519602 0.514989 -0.466011 -0.478903 0.511971 0.514926 0.015080 0.017931 0.003997 0.010619 0.035522 0.037746 -0.021439 -0.015438 0.027852 0.029788 -0.022044 -0.015337 0.027926 0.029876 0.005915 0.011253 0.036726 0.038010 0.014278 0.017813 -0.626926 -0.608440 0.504563 0.514854 -0.468695 -0.478393 0.513253 0.514805 0.018315 0.017872 0.005128 0.010881 0.035449 0.037854 -0.022659 -0.015404 0.027261 0.029887 -0.022549 -0.015351 0.003402 0.010781 0.035111 0.037858 0.015925 0.018061 -0.618302 -0.608641 0.055210 0.027132 0.029930 0.027327 0.029870 -0.197762 -0.109298 0.145714 0.125765 -0.347448 0.115994 0.117208 -0.385067 0.111085 0.119471</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="125">0.980995 -0.758570 -0.004718 0.002757 -0.011791 -0.001572 -0.006729 0.002602 -0.000057 0.000213 -0.001373 0.000404 0.000003 -0.000000 -0.000198 0.000510 -0.000012 0.000001 -0.001139 0.000457 -0.000517 0.000453 -0.000001 0.000000 -0.001208 0.000123 0.002016 0.000381 -0.007063 0.002448 -0.009226 0.002210 -0.005605 0.002849 -0.001201 0.000052 -0.000568 0.000537 -0.000000 -0.000001 -0.001308 0.000286 -0.000007 0.000003 -0.000457 0.000470 -0.000010 0.000003 -0.001361 0.000373 0.000003 0.000000 -0.000266 0.000253 0.001139 0.000351 -0.005479 0.003151 -0.012742 -0.002138 -0.005667 0.002805 -0.000415 0.000291 -0.001086 0.000378 0.000000 -0.000000 -0.000570 0.000660 -0.000012 -0.000001 -0.000899 0.000449 -0.000012 0.000000 -0.000773 0.000571 -0.000000 -0.000002 -0.000862 0.000110 0.002101 0.000250 -0.005074 0.002717 -0.003119 0.002035 -0.004644 0.002818 -0.000524 0.000205 -0.000740 0.000505 0.000001 0.000001 -0.000606 0.000464 -0.000011 0.000002 -0.000424 0.000536 -0.000902 0.000434 0.000001 0.000000 -0.000088 0.000279 0.001154 0.000267 -0.181268 -0.000013 0.000000 -0.000008 0.000002 0.346881 0.658324 0.001721 0.000949 0.006396 -0.000063 -0.000286 0.005350 -0.000180 -0.000136</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="125">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 O O H H O H H O H H</array>
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                     <array dataType="xsd:double" dictRef="o:za" size="125">26.0000 26.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="125">-0.4894 -0.1494 0.5063 0.4818 -0.3022 -0.3748 0.5093 0.4833 0.0052 0.0181 -0.0325 -0.0224 -0.0161 -0.0100 0.0419 0.0448 -0.0185 -0.0121 0.0419 0.0450 -0.0325 -0.0229 -0.0163 -0.0105 0.0063 0.0176 -0.5678 -0.5467 0.5089 0.4819 -0.2958 -0.3718 0.5571 0.4814 0.0093 0.0191 -0.0328 -0.0230 -0.0156 -0.0102 0.0426 0.0456 -0.0188 -0.0120 0.0425 0.0455 -0.0192 -0.0120 -0.0363 -0.0236 -0.0176 -0.0101 0.0039 0.0196 -0.5512 -0.5443 0.5304 0.4819 -0.3283 -0.3727 0.5398 0.4798 -0.0071 0.0184 -0.0323 -0.0226 -0.0166 -0.0104 0.0439 0.0450 -0.0174 -0.0126 0.0437 0.0444 -0.0172 -0.0124 -0.0290 -0.0210 -0.0136 -0.0101 -0.0210 0.0172 -0.5886 -0.5444 0.4791 0.4790 -0.2963 -0.3723 0.5110 0.4810 0.0049 0.0178 -0.0314 -0.0220 -0.0162 -0.0103 0.0423 0.0447 -0.0183 -0.0123 0.0425 0.0451 -0.0344 -0.0226 -0.0166 -0.0101 0.0129 0.0186 -0.5630 -0.5448 0.2938 -0.0185 -0.0122 -0.0182 -0.0124 -0.5623 -0.4058 0.3243 0.3670 -0.7369 0.3736 0.2938 -0.7665 0.2932 0.3708</array>
                     <array dataType="xsd:double" dictRef="o:va" size="125">6.4617 5.6662 3.7208 3.7340 2.9164 2.9637 3.7212 3.7317 3.7194 3.7268 3.7624 3.7671 0.9948 0.9961 3.7664 3.7711 0.9785 0.9794 3.7670 3.7706 3.7622 3.7684 0.9947 0.9963 3.7190 3.7272 2.7333 2.7786 3.7310 3.7346 2.9885 2.9663 3.7197 3.7364 3.7320 3.7284 3.7585 3.7692 0.9950 0.9962 3.7649 3.7708 0.9785 0.9794 3.7661 3.7709 0.9784 0.9794 3.7603 3.7678 0.9946 0.9960 3.7190 3.7271 2.7569 2.7794 3.7152 3.7320 2.9743 2.9621 3.6924 3.7335 3.7064 3.7269 3.7596 3.7679 0.9946 0.9963 3.7646 3.7707 0.9787 0.9793 3.7629 3.7715 0.9788 0.9794 3.7576 3.7681 0.9950 0.9963 3.7050 3.7279 2.7084 2.7781 3.7184 3.7341 2.9177 2.9676 3.7257 3.7321 3.7218 3.7277 3.7620 3.7682 0.9948 0.9963 3.7663 3.7711 0.9785 0.9793 3.7666 3.7707 3.7609 3.7680 0.9949 0.9962 3.7136 3.7267 2.7408 2.7776 2.5437 0.9785 0.9793 0.9785 0.9793 2.0215 2.0765 0.9167 0.9671 1.7420 0.9489 0.9466 1.6998 0.9446 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="125">6.0005 5.3998 3.7208 3.7340 2.9159 2.9637 3.7212 3.7317 3.7194 3.7268 3.7624 3.7671 0.9948 0.9961 3.7664 3.7711 0.9785 0.9794 3.7670 3.7706 3.7622 3.7684 0.9947 0.9963 3.7190 3.7272 2.7333 2.7786 3.7309 3.7346 2.9882 2.9662 3.7197 3.7364 3.7320 3.7284 3.7585 3.7692 0.9950 0.9962 3.7649 3.7708 0.9785 0.9794 3.7661 3.7709 0.9784 0.9794 3.7602 3.7678 0.9946 0.9960 3.7190 3.7271 2.7569 2.7794 3.7152 3.7320 2.9739 2.9620 3.6924 3.7335 3.7064 3.7269 3.7596 3.7679 0.9946 0.9963 3.7646 3.7707 0.9787 0.9793 3.7629 3.7715 0.9788 0.9794 3.7576 3.7681 0.9950 0.9963 3.7050 3.7279 2.7084 2.7781 3.7184 3.7340 2.9173 2.9675 3.7257 3.7321 3.7218 3.7277 3.7620 3.7682 0.9948 0.9963 3.7663 3.7711 0.9785 0.9793 3.7666 3.7707 3.7609 3.7680 0.9949 0.9962 3.7136 3.7267 2.7408 2.7776 2.5027 0.9785 0.9793 0.9785 0.9793 1.8940 1.6715 0.9166 0.9670 1.7420 0.9489 0.9466 1.6997 0.9446 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="125">0.4612 0.2665 0.0000 0.0000 0.0006 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 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0004 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 0.0410 0.0000 0.0000 0.0000 0.0000 0.1276 0.4049 0.0001 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="152">0.3046 0.7326 0.7622 0.7600 0.7531 1.3040 0.7464 0.7493 0.7562 0.7529 0.7575 1.6586 1.1516 1.0272 1.2979 1.1269 1.0458 1.3166 1.1672 -0.1257 1.1281 1.0260 1.2880 1.0457 1.3148 1.3618 1.2396 1.3559 1.2313 0.9778 1.3487 0.9780 1.3576 0.9778 1.3422 0.9782 1.3345 1.3491 0.9778 1.3575 0.9782 0.9780 1.3613 0.9776 1.3564 1.2891 1.3163 1.1672 1.0197 1.1261 1.0470 1.1494 -0.1053 1.1246 1.0202 1.2997 1.0470 1.3188 1.3667 1.2416 1.3559 1.2309 0.9776 1.3424 0.9780 1.3580 0.9777 1.3469 0.9781 1.3342 0.9777 1.3435 0.9782 1.3579 0.9780 1.3658 0.9781 1.3553 1.3014 1.3150 1.1498 1.0181 1.1280 1.0460 1.1359 1.1267 1.0206 1.2751 1.0460 1.3158 1.3597 1.2311 1.3558 1.2315 0.9786 1.3489 0.9778 1.3579 0.9772 1.3399 0.9781 1.3342 0.9775 1.3477 0.9781 1.3582 0.9786 1.3591 0.9779 1.3561 1.2795 1.3178 1.1346 1.0377 1.1249 1.0465 1.1560 1.1264 1.0334 1.2871 1.0468 1.3160 1.3584 1.2364 1.3554 1.2312 0.9774 1.3523 0.9779 1.3586 0.9777 1.3379 0.9782 1.3337 1.3521 0.9776 1.3584 0.9781 0.9782 1.3569 0.9779 1.3552 0.3646 0.8915 0.5787 0.5876 0.3280 0.4922 0.9053 0.4415 0.9084 0.3648</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="152">0 1 0 4 0 30 0 58 0 86 0 110 0 116 1 5 1 31 1 59 1 87 1 110 2 4 2 24 2 108 3 5 3 25 3 109 4 6 4 110 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 30 110 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 97 101 100 102 100 113 101 103 101 114 102 104 102 106 103 105 103 107 115 116 115 117 115 124 116 118 118 119 119 120 119 121 120 122 122 123 122 124</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.468856140</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-6217.945746406960</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.655404103 7.072802510 0.417398407 5.108394045 -5.598797306 -0.490403261 18.279333949 -21.864157219 -3.584823271</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.642207390</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.257755459</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">1220.82</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-6217.94574641</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.90951333</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.06041643</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">-6216.97298411</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.06324897</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.90951333</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.97276230</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-6216.97298411</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-6216.97203990</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">0.10526933</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01936864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02241491</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.14770734</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
