<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">10s8p6d3f1g 15s8p3d2f1g 7s3p2d1f 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 24s18p10d3f1g</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">7s5p4d3f1g 7s4p3d2f1g 4s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 11s6p5d3f1g</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="99">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="99">Ir C C C C C H H C H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H P H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H H C C C H C H C H C H H C C H C C H C C H H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="99">1 2 2 2 2 2 3 3 2 3 3 3 3 2 4 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 6 3 3 2 3 2 3 3 3 2 2 3 7 2 3 2 3 2 3 2 2 3 2 3 3 2 2 3 3 2 2 2 3 2 3 2 3 2 3 3 2 2 3 2 2 3 2 2 3 3 3 3 2 3 3 3</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Ir"
                        id="a1"
                        x3="12.373658"
                        y3="7.082906"
                        z3="4.77237"/>
                  <atom elementType="C"
                        id="a2"
                        x3="14.235815"
                        y3="5.670201"
                        z3="4.483773"/>
                  <atom elementType="C"
                        id="a3"
                        x3="13.560999"
                        y3="6.233658"
                        z3="3.253058"/>
                  <atom elementType="C"
                        id="a4"
                        x3="14.030652"
                        y3="4.171088"
                        z3="4.690173"/>
                  <atom elementType="C"
                        id="a5"
                        x3="12.926426"
                        y3="5.191297"
                        z3="2.329172"/>
                  <atom elementType="C"
                        id="a6"
                        x3="13.715341"
                        y3="3.868283"
                        z3="2.169994"/>
                  <atom elementType="H"
                        id="a7"
                        x3="12.731818"
                        y3="5.636617"
                        z3="1.343062"/>
                  <atom elementType="H"
                        id="a8"
                        x3="11.940664"
                        y3="4.933741"
                        z3="2.734149"/>
                  <atom elementType="C"
                        id="a9"
                        x3="14.530366"
                        y3="3.476645"
                        z3="3.418976"/>
                  <atom elementType="H"
                        id="a10"
                        x3="14.388402"
                        y3="3.910595"
                        z3="1.302059"/>
                  <atom elementType="H"
                        id="a11"
                        x3="12.985693"
                        y3="3.072158"
                        z3="1.944933"/>
                  <atom elementType="H"
                        id="a12"
                        x3="15.590645"
                        y3="3.758884"
                        z3="3.284756"/>
                  <atom elementType="H"
                        id="a13"
                        x3="14.517559"
                        y3="2.382688"
                        z3="3.557061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="14.271807"
                        y3="7.429853"
                        z3="2.74799"/>
                  <atom elementType="O"
                        id="a15"
                        x3="15.181189"
                        y3="7.958088"
                        z3="3.402426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="13.889027"
                        y3="8.130824"
                        z3="1.452003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="13.371318"
                        y3="9.443815"
                        z3="1.528339"/>
                  <atom elementType="C"
                        id="a18"
                        x3="13.149746"
                        y3="10.16402"
                        z3="0.34362"/>
                  <atom elementType="C"
                        id="a19"
                        x3="13.376395"
                        y3="9.551823"
                        z3="-0.908188"/>
                  <atom elementType="C"
                        id="a20"
                        x3="13.908828"
                        y3="8.254211"
                        z3="-0.978775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="14.224977"
                        y3="7.565002"
                        z3="0.212492"/>
                  <atom elementType="C"
                        id="a22"
                        x3="13.120739"
                        y3="10.064234"
                        z3="2.883196"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.70362"
                        y3="11.609983"
                        z3="0.357318"/>
                  <atom elementType="C"
                        id="a24"
                        x3="13.06961"
                        y3="10.342892"
                        z3="-2.160868"/>
                  <atom elementType="C"
                        id="a25"
                        x3="14.181478"
                        y3="7.61146"
                        z3="-2.325228"/>
                  <atom elementType="C"
                        id="a26"
                        x3="15.014042"
                        y3="6.274122"
                        z3="0.142954"/>
                  <atom elementType="H"
                        id="a27"
                        x3="12.879829"
                        y3="9.278025"
                        z3="3.616718"/>
                  <atom elementType="H"
                        id="a28"
                        x3="12.279362"
                        y3="10.767142"
                        z3="2.863838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="14.012455"
                        y3="10.60168"
                        z3="3.246073"/>
                  <atom elementType="H"
                        id="a30"
                        x3="14.440957"
                        y3="5.452314"
                        z3="-0.313229"/>
                  <atom elementType="H"
                        id="a31"
                        x3="15.338386"
                        y3="5.945007"
                        z3="1.137828"/>
                  <atom elementType="H"
                        id="a32"
                        x3="15.920919"
                        y3="6.414817"
                        z3="-0.466356"/>
                  <atom elementType="H"
                        id="a33"
                        x3="13.30051"
                        y3="7.678584"
                        z3="-2.981716"/>
                  <atom elementType="H"
                        id="a34"
                        x3="14.434086"
                        y3="6.548813"
                        z3="-2.231011"/>
                  <atom elementType="H"
                        id="a35"
                        x3="15.015895"
                        y3="8.105144"
                        z3="-2.851924"/>
                  <atom elementType="H"
                        id="a36"
                        x3="12.003272"
                        y3="10.622323"
                        z3="-2.194958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="13.301774"
                        y3="9.792652"
                        z3="-3.07954"/>
                  <atom elementType="H"
                        id="a38"
                        x3="13.641324"
                        y3="11.28484"
                        z3="-2.183154"/>
                  <atom elementType="H"
                        id="a39"
                        x3="12.506089"
                        y3="11.983227"
                        z3="1.367875"/>
                  <atom elementType="H"
                        id="a40"
                        x3="11.788554"
                        y3="11.754061"
                        z3="-0.236083"/>
                  <atom elementType="H"
                        id="a41"
                        x3="13.478732"
                        y3="12.255171"
                        z3="-0.090112"/>
                  <atom elementType="P"
                        id="a42"
                        x3="10.384593"
                        y3="7.498495"
                        z3="3.977085"/>
                  <atom elementType="H"
                        id="a43"
                        x3="13.895531"
                        y3="6.218504"
                        z3="5.474813"/>
                  <atom elementType="N"
                        id="a44"
                        x3="11.748287"
                        y3="7.700797"
                        z3="6.758807"/>
                  <atom elementType="H"
                        id="a45"
                        x3="12.584638"
                        y3="7.692528"
                        z3="7.344889"/>
                  <atom elementType="H"
                        id="a46"
                        x3="11.146883"
                        y3="6.971603"
                        z3="7.144312"/>
                  <atom elementType="C"
                        id="a47"
                        x3="11.068035"
                        y3="8.999836"
                        z3="6.965341"/>
                  <atom elementType="H"
                        id="a48"
                        x3="10.924831"
                        y3="9.142745"
                        z3="8.050586"/>
                  <atom elementType="C"
                        id="a49"
                        x3="11.921297"
                        y3="10.146485"
                        z3="6.434114"/>
                  <atom elementType="H"
                        id="a50"
                        x3="12.924516"
                        y3="10.128551"
                        z3="6.889531"/>
                  <atom elementType="H"
                        id="a51"
                        x3="12.029381"
                        y3="10.060629"
                        z3="5.345226"/>
                  <atom elementType="H"
                        id="a52"
                        x3="11.446252"
                        y3="11.109289"
                        z3="6.6754"/>
                  <atom elementType="C"
                        id="a53"
                        x3="9.694766"
                        y3="8.991732"
                        z3="6.349722"/>
                  <atom elementType="C"
                        id="a54"
                        x3="8.560287"
                        y3="9.638638"
                        z3="6.926819"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.550819"
                        y3="10.157657"
                        z3="7.885778"/>
                  <atom elementType="Fe"
                        id="a56"
                        x3="8.211389"
                        y3="7.641313"
                        z3="6.687574"/>
                  <atom elementType="C"
                        id="a57"
                        x3="8.813996"
                        y3="5.741305"
                        z3="7.169567"/>
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                        x3="9.729437"
                        y3="5.258439"
                        z3="6.830138"/>
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                        x3="8.662148"
                        y3="6.53117"
                        z3="8.349925"/>
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                        z3="9.070777"/>
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                        x3="7.309807"
                        y3="6.986818"
                        z3="8.401823"/>
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                        id="a62"
                        x3="6.882986"
                        y3="7.639798"
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                        x3="7.877208"
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                        z3="4.95511"/>
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                        x3="9.276874"
                        y3="8.389695"
                        z3="5.112208"/>
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                        y3="8.317682"
                        z3="4.13238"/>
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                        id="a66"
                        x3="7.441607"
                        y3="9.434712"
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                        y3="6.672998"
                        z3="6.989313"/>
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                        id="a73"
                        x3="10.141124"
                        y3="8.426806"
                        z3="2.408655"/>
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                        id="a74"
                        x3="9.695139"
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                        id="a76"
                        x3="9.158773"
                        y3="11.450925"
                        z3="1.162738"/>
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                        id="a77"
                        x3="9.768798"
                        y3="9.756793"
                        z3="-0.035004"/>
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                        z3="-0.987168"/>
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                        x3="10.457756"
                        y3="7.923862"
                        z3="-0.957351"/>
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                        x3="7.909286"
                        y3="6.925121"
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                        x3="7.512972"
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                        x3="6.599123"
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                        z3="2.028554"/>
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                        x3="7.371767"
                        y3="2.69709"
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                        x3="15.307188"
                        y3="5.925818"
                        z3="4.519035"/>
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                        id="a95"
                        x3="12.949917"
                        y3="3.976664"
                        z3="4.796536"/>
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                        id="a96"
                        x3="14.742757"
                        y3="3.672016"
                        z3="5.944997"/>
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                        id="a97"
                        x3="14.384017"
                        y3="4.202722"
                        z3="6.842679"/>
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                        id="a98"
                        x3="14.574862"
                        y3="2.593573"
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                        id="a99"
                        x3="15.830648"
                        y3="3.838614"
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
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                  <bond atomRefs2="a2 a4" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a95" order="S"/>
                  <bond atomRefs2="a4 a96" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
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                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
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                  <bond atomRefs2="a25 a34" order="S"/>
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                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a42 a73" order="S"/>
                  <bond atomRefs2="a42 a64" order="S"/>
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                  <bond atomRefs2="a44 a45" order="S"/>
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                  <bond atomRefs2="a49 a51" order="S"/>
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                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a73 a81" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a91" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a90 a93" order="S"/>
                  <bond atomRefs2="a90 a91" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a96 a97" order="S"/>
                  <bond atomRefs2="a96 a99" order="S"/>
                  <bond atomRefs2="a96 a98" order="S"/>
               </bondArray>
               <formula concise="C43H51IrFeNOP">
                  <atomArray count="43 51 1 1 1 1 1" elementType="C H Ir Fe N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">825.5019610000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H19NP.C19H27O.C5H5.Fe.Ir/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-11-8-7-9-17(10-11)19(20)18-15(5)13(3)12(2)14(4)16(18)6;1-2-4-5-3-1;;/h2-15H,20H2,1H3;11H,7-10H2,1-6H3;1-5H;;/rC43H51FeIrNOP/c1-21-15-14-20-40(39(47)30-25(5)23(3)22(2)24(4)26(30)6)43(21)45(40,49-43)46-27(7)41-37-36-38-42(41,44(36,37,38,41)31-32(44)34(44)35(44)33(31)44)48(45,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,21,27,31-38,43H,14-15,20,46H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:49,77,90,75,79,88,91,66,74,81,87,84,54,63,47,73,85,53,64,44,42;96,24,23,25,22,26,6,9,5,2,4,19,18,20,17,21,3,16,14,15;57,59,69,61,70;56;1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17);(3,4)(5,6)(13,14)(15,16);(1,2,3,4,5);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3;12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1;1.3,2.3,3.3,4.3,5.3;;/rA:99nIrC5CCCCHHCHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHP4H2N4HHCHCHHHCCHFeCHCHCHCCHCHHCCHHC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHH/rB:s1;s1s2;s2;s3;s5;s5;s5;s4s6;s6;s6;s9;s9;s3;s14;s14;s16;s17;s18;s19;s16s20;s17;s18;s19;s20;s21;s22;s22;s22;s26;s26;s26;s25;s25;s25;s24;s24;s24;s23;s23;s23;s1;s1s2;s1;s44;s44;s44;s47;s47;s49;s49;s49;s47;s53;s54;s53s54;s56;s57;s56s57;s59;s56s59;s61;s56;s42s53s56s63;s63;s54s56s63;s66;;s56s57s68;s56s61s69;s70;;s42;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s42s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s2;s4;s4;s96;s96;s96;/rC:12.3737,7.0829,4.7724;14.2358,5.6702,4.4838;13.561,6.2337,3.2531;14.0307,4.1711,4.6902;12.9264,5.1913,2.3292;13.7153,3.8683,2.17;12.7318,5.6366,1.3431;11.9407,4.9337,2.7341;14.5304,3.4766,3.419;14.3884,3.9106,1.3021;12.9857,3.0722,1.9449;15.5906,3.7589,3.2848;14.5176,2.3827,3.5571;14.2718,7.4299,2.748;15.1812,7.9581,3.4024;13.889,8.1308,1.452;13.3713,9.4438,1.5283;13.1497,10.164,.3436;13.3764,9.5518,-.9082;13.9088,8.2542,-.9788;14.225,7.565,.2125;13.1207,10.0642,2.8832;12.7036,11.61,.3573;13.0696,10.3429,-2.1609;14.1815,7.6115,-2.3252;15.014,6.2741,.143;12.8798,9.278,3.6167;12.2794,10.7671,2.8638;14.0125,10.6017,3.2461;14.441,5.4523,-.3132;15.3384,5.945,1.1378;15.9209,6.4148,-.4664;13.3005,7.6786,-2.9817;14.4341,6.5488,-2.231;15.0159,8.1051,-2.8519;12.0033,10.6223,-2.195;13.3018,9.7927,-3.0795;13.6413,11.2848,-2.1832;12.5061,11.9832,1.3679;11.7886,11.7541,-.2361;13.4787,12.2552,-.0901;10.3846,7.4985,3.9771;13.8955,6.2185,5.4748;11.7483,7.7008,6.7588;12.5846,7.6925,7.3449;11.1469,6.9716,7.1443;11.068,8.9998,6.9653;10.9248,9.1427,8.0506;11.9213,10.1465,6.4341;12.9245,10.1286,6.8895;12.0294,10.0606,5.3452;11.4463,11.1093,6.6754;9.6948,8.9917,6.3497;8.5603,9.6386,6.9268;8.5508,10.1577,7.8858;8.2114,7.6413,6.6876;8.814,5.7413,7.1696;9.7294,5.2584,6.8301;8.6621,6.5312,8.3499;9.4456,6.7688,9.0708;7.3098,6.9868,8.4018;6.883,7.6398,9.1634;7.8772,8.6601,4.9551;9.2769,8.3897,5.1122;7.2518,8.3177,4.1324;7.4416,9.4347,6.0665;6.4212,9.7705,6.2514;7.357,5.2143,5.542;7.5573,5.7095,6.4911;6.6281,6.4758,7.2557;5.5894,6.673,6.9893;9.4809,10.2735,3.3226;10.1411,8.4268,2.4087;9.6951,9.7527,2.3856;9.5098,10.4147,1.1683;9.1588,11.4509,1.1627;9.7688,9.7568,-.035;9.6195,10.2746,-.9872;10.2344,8.4394,-.019;10.4578,7.9239,-.9574;10.4228,7.7824,1.1955;10.7829,6.7507,1.2029;7.9093,6.9251,2.3781;8.2486,5.9913,2.8339;9.419,5.9695,3.6056;10.7755,4.7515,4.7323;9.8507,4.7529,4.1465;9.121,3.5797,3.9397;9.4711,2.6368,4.3701;7.9468,3.6133,3.1836;7.513,4.8219,2.6292;6.5991,4.8529,2.0286;7.3718,2.6971,3.0193;15.3072,5.9258,4.519;12.9499,3.9767,4.7965;14.7428,3.672,5.945;14.384,4.2027,6.8427;14.5749,2.5936,6.0971;15.8306,3.8386,5.8666;/R:/0/N:96,24,23,25,22,26,49,77,90,75,79,88,91,6,9,74,81,87,84,5,4,19,18,20,17,21,47,73,85,16,57,59,69,61,70,66,54,63,14,3,53,64,2,56,1,44,15,42,43/E:(3,4)(5,6)(8,9)(10,11,12,13)(16,17,18,19)(23,24)(25,26)(28,29)(31,32,33,34,35)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.3,39.3,43.5,44.10,45.5,46.4,47.1,48.4,49.2</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">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</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">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</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">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</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">2995</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">me_si_r_wb97xd3bj_reac_new_sp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">382</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4321</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8225.2607504061 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">15</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">512</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.814e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.376 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.701 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.172 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Ir"
                                 id="a1"
                                 x3="12.373658"
                                 y3="7.082906"
                                 z3="4.77237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">77</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="14.235815"
                                 y3="5.670201"
                                 z3="4.483773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="13.560999"
                                 y3="6.233658"
                                 z3="3.253058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="14.030652"
                                 y3="4.171088"
                                 z3="4.690173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="12.926426"
                                 y3="5.191297"
                                 z3="2.329172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="13.715341"
                                 y3="3.868283"
                                 z3="2.169994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="12.731818"
                                 y3="5.636617"
                                 z3="1.343062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="11.940664"
                                 y3="4.933741"
                                 z3="2.734149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="14.530366"
                                 y3="3.476645"
                                 z3="3.418976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="14.388402"
                                 y3="3.910595"
                                 z3="1.302059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="12.985693"
                                 y3="3.072158"
                                 z3="1.944933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="15.590645"
                                 y3="3.758884"
                                 z3="3.284756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="14.517559"
                                 y3="2.382688"
                                 z3="3.557061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="14.271807"
                                 y3="7.429853"
                                 z3="2.74799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="15.181189"
                                 y3="7.958088"
                                 z3="3.402426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="13.889027"
                                 y3="8.130824"
                                 z3="1.452003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="13.371318"
                                 y3="9.443815"
                                 z3="1.528339">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 x3="13.149746"
                                 y3="10.16402"
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                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="13.376395"
                                 y3="9.551823"
                                 z3="-0.908188">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a20"
                                 x3="13.908828"
                                 y3="8.254211"
                                 z3="-0.978775">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 id="a21"
                                 x3="14.224977"
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                                 x3="13.120739"
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                              <scalar dataType="" dictRef="cc:basis"/>
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                                 y3="11.609983"
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                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a24"
                                 x3="13.06961"
                                 y3="10.342892"
                                 z3="-2.160868">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="14.181478"
                                 y3="7.61146"
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                                 id="a26"
                                 x3="15.014042"
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                              <scalar dataType="" dictRef="cc:basis"/>
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                                 id="a27"
                                 x3="12.879829"
                                 y3="9.278025"
                                 z3="3.616718">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 id="a28"
                                 x3="12.279362"
                                 y3="10.767142"
                                 z3="2.863838">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 x3="14.012455"
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                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="6">wB97X-D3BJ def2-QZVP def2/J SP VeryTightSCF defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">SCF</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 512</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DIISMaxEq 15</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">epsilon 12.47</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">refrac 1.3878</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3000</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H19NP.C19H27O.C5H5.Fe.Ir/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-11-8-7-9-17(10-11)19(20)18-15(5)13(3)12(2)14(4)16(18)6;1-2-4-5-3-1;;/h2-15H,20H2,1H3;11H,7-10H2,1-6H3;1-5H;;/rC43H51FeIrNOP/c1-21-15-14-20-40(39(47)30-25(5)23(3)22(2)24(4)26(30)6)43(21)45(40,49-43)46-27(7)41-37-36-38-42(41,44(36,37,38,41)31-32(44)34(44)35(44)33(31)44)48(45,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,21,27,31-38,43H,14-15,20,46H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:49,77,90,75,79,88,91,66,74,81,87,84,54,63,47,73,85,53,64,44,42;96,24,23,25,22,26,6,9,5,2,4,19,18,20,17,21,3,16,14,15;57,59,69,61,70;56;1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17);(3,4)(5,6)(13,14)(15,16);(1,2,3,4,5);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3;12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1;1.3,2.3,3.3,4.3,5.3;;/rA:99nIrC5CCCCHHCHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHP4H2N4HHCHCHHHCCHFeCHCHCHCCHCHHCCHHC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHH/rB:s1;s1s2;s2;s3;s5;s5;s5;s4s6;s6;s6;s9;s9;s3;s14;s14;s16;s17;s18;s19;s16s20;s17;s18;s19;s20;s21;s22;s22;s22;s26;s26;s26;s25;s25;s25;s24;s24;s24;s23;s23;s23;s1;s1s2;s1;s44;s44;s44;s47;s47;s49;s49;s49;s47;s53;s54;s53s54;s56;s57;s56s57;s59;s56s59;s61;s56;s42s53s56s63;s63;s54s56s63;s66;;s56s57s68;s56s61s69;s70;;s42;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s42s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s2;s4;s4;s96;s96;s96;/rC:12.3737,7.0829,4.7724;14.2358,5.6702,4.4838;13.561,6.2337,3.2531;14.0307,4.1711,4.6902;12.9264,5.1913,2.3292;13.7153,3.8683,2.17;12.7318,5.6366,1.3431;11.9407,4.9337,2.7341;14.5304,3.4766,3.419;14.3884,3.9106,1.3021;12.9857,3.0722,1.9449;15.5906,3.7589,3.2848;14.5176,2.3827,3.5571;14.2718,7.4299,2.748;15.1812,7.9581,3.4024;13.889,8.1308,1.452;13.3713,9.4438,1.5283;13.1497,10.164,.3436;13.3764,9.5518,-.9082;13.9088,8.2542,-.9788;14.225,7.565,.2125;13.1207,10.0642,2.8832;12.7036,11.61,.3573;13.0696,10.3429,-2.1609;14.1815,7.6115,-2.3252;15.014,6.2741,.143;12.8798,9.278,3.6167;12.2794,10.7671,2.8638;14.0125,10.6017,3.2461;14.441,5.4523,-.3132;15.3384,5.945,1.1378;15.9209,6.4148,-.4664;13.3005,7.6786,-2.9817;14.4341,6.5488,-2.231;15.0159,8.1051,-2.8519;12.0033,10.6223,-2.195;13.3018,9.7927,-3.0795;13.6413,11.2848,-2.1832;12.5061,11.9832,1.3679;11.7886,11.7541,-.2361;13.4787,12.2552,-.0901;10.3846,7.4985,3.9771;13.8955,6.2185,5.4748;11.7483,7.7008,6.7588;12.5846,7.6925,7.3449;11.1469,6.9716,7.1443;11.068,8.9998,6.9653;10.9248,9.1427,8.0506;11.9213,10.1465,6.4341;12.9245,10.1286,6.8895;12.0294,10.0606,5.3452;11.4463,11.1093,6.6754;9.6948,8.9917,6.3497;8.5603,9.6386,6.9268;8.5508,10.1577,7.8858;8.2114,7.6413,6.6876;8.814,5.7413,7.1696;9.7294,5.2584,6.8301;8.6621,6.5312,8.3499;9.4456,6.7688,9.0708;7.3098,6.9868,8.4018;6.883,7.6398,9.1634;7.8772,8.6601,4.9551;9.2769,8.3897,5.1122;7.2518,8.3177,4.1324;7.4416,9.4347,6.0665;6.4212,9.7705,6.2514;7.357,5.2143,5.542;7.5573,5.7095,6.4911;6.6281,6.4758,7.2557;5.5894,6.673,6.9893;9.4809,10.2735,3.3226;10.1411,8.4268,2.4087;9.6951,9.7527,2.3856;9.5098,10.4147,1.1683;9.1588,11.4509,1.1627;9.7688,9.7568,-.035;9.6195,10.2746,-.9872;10.2344,8.4394,-.019;10.4578,7.9239,-.9574;10.4228,7.7824,1.1955;10.7829,6.7507,1.2029;7.9093,6.9251,2.3781;8.2486,5.9913,2.8339;9.419,5.9695,3.6056;10.7755,4.7515,4.7323;9.8507,4.7529,4.1465;9.121,3.5797,3.9397;9.4711,2.6368,4.3701;7.9468,3.6133,3.1836;7.513,4.8219,2.6292;6.5991,4.8529,2.0286;7.3718,2.6971,3.0193;15.3072,5.9258,4.519;12.9499,3.9767,4.7965;14.7428,3.672,5.945;14.384,4.2027,6.8427;14.5749,2.5936,6.0971;15.8306,3.8386,5.8666;/R:/0/N:96,24,23,25,22,26,49,77,90,75,79,88,91,6,9,74,81,87,84,5,4,19,18,20,17,21,47,73,85,16,57,59,69,61,70,66,54,63,14,3,53,64,2,56,1,44,15,42,43/E:(3,4)(5,6)(8,9)(10,11,12,13)(16,17,18,19)(23,24)(25,26)(28,29)(31,32,33,34,35)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.3,39.3,43.5,44.10,45.5,46.4,47.1,48.4,49.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.4700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3878</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="7">Ir C H O P N Fe</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="7"
                            units="nonsi:angstrom">2.4000 2.0400 1.3200 1.8240 2.1600 1.8600 2.4000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4655</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5417.8266</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2248.5109</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3510.28289627</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8225.26075041</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11735.54364668</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21236.85198116</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9501.30833448</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03652855</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6939.85193044</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">3429.56903417</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02353470</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">191.000275426457</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">191.000275426457</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">382.000550852914</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-235.310335735150</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-16.493381602044</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-251.803717337195</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4321">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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42.3031 42.3759 42.3849 42.4890 42.5574 42.5954 42.6501 42.6813 42.7146 42.7707 42.8143 42.8199 42.9264 42.9823 43.0263 43.0714 43.1146 43.1535 43.2003 43.2374 43.3579 43.3966 43.4158 43.5186 43.5329 43.5664 43.6600 43.7733 43.8498 43.8880 43.9075 44.0344 44.1118 44.1354 44.1922 44.2206 44.3556 44.3833 44.4352 44.5475 44.5516 44.6346 44.7438 44.7647 44.8090 44.8704 44.9385 45.0129 45.0573 45.1313 45.1552 45.2014 45.2451 45.3206 45.3921 45.4406 45.4771 45.5758 45.5942 45.6395 45.6713 45.7945 45.8363 45.8934 45.9242 46.0615 46.1036 46.1318 46.1407 46.2582 46.2856 46.4279 46.4471 46.4936 46.5150 46.6241 46.6759 46.7075 46.7525 46.8528 46.9377 47.0353 47.0722 47.2630 47.2922 47.3543 47.4236 47.4697 47.5334 47.5726 47.5958 47.7083 47.7520 47.7946 47.8588 47.9127 47.9524 48.0387 48.0566 48.1047 48.2081 48.2511 48.3610 48.4388 48.4977 48.5791 48.6741 48.8237 48.8367 48.8990 48.9464 49.0190 49.0635 49.1810 49.2081 49.3259 49.3372 49.3529 49.4498 49.5193 49.5443 49.6866 49.7101 49.8687 49.9364 49.9741 50.0697 50.1051 50.2089 50.2338 50.3246 50.3934 50.4580 50.5662 50.6248 50.7081 50.7382 50.7596 50.8924 50.9889 51.0521 51.1285 51.1647 51.2575 51.3018 51.3060 51.4313 51.4927 51.5608 51.7089 51.7482 51.8105 51.8803 51.9535 52.0098 52.0552 52.2213 52.2611 52.3242 52.4110 52.4398 52.4725 52.5502 52.5991 52.7107 52.8020 52.8669 52.9616 53.0119 53.1020 53.1530 53.1783 53.2209 53.3173 53.3469 53.3973 53.5042 53.6267 53.6658 53.6722 53.7813 53.8452 53.9184 53.9364 54.0515 54.1612 54.2182 54.2728 54.3088 54.3708 54.4509 54.5545 54.6017 54.6449 54.6887 54.7352 54.7723 54.8940 54.9186 54.9290 54.9885 55.0017 55.1051 55.1820 55.2591 55.2975 55.2994 55.4253 55.5459 55.6661 55.6882 55.7172 55.7408 55.8447 55.8793 55.9384 55.9871 56.0558 56.1251 56.1744 56.2145 56.3320 56.3486 56.4467 56.4653 56.4948 56.5284 56.5688 56.6700 56.7110 56.7879 56.8298 56.8766 56.9047 57.0094 57.0963 57.1919 57.1996 57.2386 57.2829 57.3449 57.4218 57.4320 57.5620 57.6395 57.6660 57.7363 57.8128 57.8293 57.8897 58.0044 58.0211 58.0945 58.1895 58.2033 58.2540 58.2805 58.3844 58.4566 58.4833 58.5569 58.6284 58.6681 58.7257 58.7696 58.8600 58.9166 58.9745 58.9965 59.0484 59.1171 59.2043 59.2302 59.2666 59.3547 59.4285 59.5456 59.5935 59.6534 59.6751 59.7172 59.7406 59.7967 59.8381 59.8710 59.9273 59.9868 60.0814 60.1214 60.1859 60.2060 60.2660 60.3123 60.3613 60.4227 60.4841 60.5136 60.6036 60.6349 60.7188 60.7800 60.8325 60.8607 60.9141 60.9367 61.0264 61.0392 61.1263 61.1691 61.2282 61.2539 61.2969 61.3266 61.3782 61.4151 61.4749 61.5590 61.5763 61.6586 61.7067 61.7200 61.7713 61.8381 61.8786 61.9188 61.9824 61.9968 62.0455 62.1287 62.2060 62.2884 62.3251 62.4135 62.4344 62.4449 62.4950 62.5383 62.6359 62.6632 62.6918 62.7243 62.7446 62.8693 62.8717 62.9177 62.9731 63.0178 63.0275 63.1079 63.1315 63.1622 63.2126 63.2489 63.3307 63.3477 63.4210 63.4433 63.5083 63.5612 63.5969 63.6507 63.7062 63.7489 63.7740 63.8072 63.8554 63.9200 63.9485 64.0078 64.0966 64.1432 64.1980 64.2441 64.2857 64.3564 64.4393 64.4897 64.5205 64.5604 64.6223 64.6931 64.7278 64.7696 64.7957 64.8391 64.8749 64.9117 65.0497 65.1329 65.1586 65.1760 65.2180 65.2469 65.3024 65.3453 65.3887 65.4610 65.5461 65.5686 65.6550 65.6824 65.7498 65.7603 65.8321 65.8538 65.9209 65.9626 66.0138 66.1684 66.2475 66.2557 66.3062 66.3180 66.3599 66.4073 66.4560 66.5244 66.5572 66.5838 66.6639 66.6998 66.7855 66.8132 66.8224 66.8801 66.9223 67.0379 67.0602 67.1143 67.1506 67.1798 67.2514 67.3522 67.4219 67.4605 67.5195 67.5435 67.6186 67.7757 67.7838 67.8610 67.8909 67.9194 67.9961 68.0318 68.0541 68.1274 68.1720 68.2163 68.2780 68.3235 68.4119 68.4863 68.5338 68.5493 68.6344 68.6543 68.7335 68.8098 68.8346 68.8484 68.9188 68.9804 69.0362 69.0974 69.1141 69.1669 69.2221 69.3000 69.3344 69.3756 69.4186 69.5025 69.5659 69.6680 69.7288 69.7733 69.8203 69.8882 69.9274 69.9740 70.0428 70.0623 70.1066 70.1758 70.2323 70.2528 70.3858 70.4309 70.4475 70.4970 70.5513 70.6148 70.6898 70.7071 70.7492 70.7916 70.8392 70.8602 70.9389 70.9636 71.0267 71.1564 71.1948 71.2253 71.2901 71.3249 71.4121 71.4538 71.5043 71.5407 71.5771 71.6243 71.6775 71.7563 71.8416 71.8868 71.9530 71.9550 72.0067 72.0621 72.1214 72.2138 72.2495 72.3207 72.3605 72.3925 72.4561 72.4904 72.6146 72.6453 72.6920 72.7210 72.7977 72.8366 72.8869 72.9363 73.0510 73.1007 73.1401 73.1848 73.2837 73.2865 73.3310 73.4472 73.4644 73.4853 73.4877 73.5769 73.6075 73.7478 73.7559 73.8351 73.8898 73.9558 74.0319 74.1045 74.1191 74.2067 74.2436 74.2826 74.3323 74.3565 74.4127 74.4936 74.5756 74.6055 74.6587 74.6919 74.7387 74.8009 74.8091 74.8901 74.9129 74.9689 74.9902 75.1106 75.1665 75.2081 75.2573 75.3277 75.3710 75.4095 75.4492 75.4855 75.5416 75.5803 75.6398 75.7058 75.7480 75.8267 75.8278 75.8619 75.9307 75.9540 76.0239 76.0654 76.1600 76.2136 76.2382 76.3364 76.3579 76.3699 76.4577 76.5071 76.5136 76.6024 76.6412 76.7520 76.7657 76.8284 76.8661 76.9230 76.9945 77.0426 77.0561 77.0965 77.1811 77.2116 77.2702 77.3386 77.3590 77.4202 77.4645 77.4922 77.5343 77.6103 77.6981 77.7174 77.7852 77.7928 77.8664 77.9060 78.0065 78.0218 78.0937 78.1391 78.1845 78.2350 78.2891 78.3609 78.3765 78.4427 78.4516 78.5106 78.5382 78.5790 78.5979 78.6992 78.7622 78.7691 78.8023 78.9092 78.9499 79.0085 79.0296 79.0678 79.1247 79.1728 79.2512 79.2667 79.3120 79.3817 79.4155 79.4566 79.5437 79.5912 79.6423 79.6618 79.7550 79.7674 79.8327 79.8889 79.9684 80.0218 80.0417 80.0710 80.1054 80.1717 80.2107 80.2476 80.3226 80.3502 80.3758 80.4683 80.5245 80.5487 80.6117 80.6875 80.7263 80.7655 80.7773 80.8713 80.9433 81.0081 81.0331 81.1831 81.2182 81.2402 81.2948 81.3333 81.3505 81.3891 81.4542 81.5540 81.5775 81.6479 81.6963 81.7786 81.8500 81.8688 81.8897 82.0306 82.0630 82.0967 82.1698 82.2583 82.3126 82.3303 82.3821 82.4569 82.5507 82.5837 82.6633 82.6750 82.7546 82.7618 82.8057 82.9057 82.9762 83.0108 83.0630 83.0786 83.1267 83.2127 83.2233 83.3362 83.3625 83.3917 83.4154 83.4670 83.5131 83.5709 83.6482 83.6697 83.7486 83.7705 83.8808 83.9170 83.9890 84.0200 84.0699 84.1322 84.1601 84.2594 84.3470 84.3746 84.4137 84.4776 84.5142 84.5765 84.5973 84.6402 84.7217 84.7703 84.8452 84.8877 84.9517 85.0059 85.0519 85.0910 85.1296 85.1786 85.2609 85.3136 85.3456 85.3972 85.4233 85.4432 85.5530 85.5944 85.6435 85.7158 85.7239 85.8796 85.9224 85.9853 86.0372 86.0745 86.1172 86.1249 86.2062 86.2638 86.3892 86.4330 86.4682 86.4985 86.5038 86.6065 86.6679 86.6770 86.7088 86.8115 86.8550 86.9124 86.9839 87.0338 87.1014 87.1862 87.2128 87.3067 87.3474 87.4245 87.5214 87.5665 87.5860 87.6920 87.7489 87.8225 87.8847 87.9355 87.9912 88.0510 88.1238 88.1368 88.2013 88.2784 88.3110 88.3594 88.4652 88.4995 88.5627 88.6556 88.6902 88.7202 88.7941 88.8680 88.9281 88.9552 89.0408 89.0806 89.1939 89.2680 89.3096 89.3479 89.3849 89.4801 89.5550 89.5722 89.5890 89.6955 89.7447 89.7928 89.8106 89.8631 89.9087 89.9438 90.0360 90.1100 90.1888 90.2397 90.2427 90.3520 90.4643 90.5074 90.5666 90.5915 90.6209 90.7557 90.7729 90.9081 90.9368 90.9597 91.0134 91.0593 91.1699 91.1844 91.1959 91.3093 91.3817 91.4446 91.5031 91.5776 91.5992 91.6874 91.7459 91.8719 91.8988 91.9381 92.0288 92.0601 92.1285 92.1541 92.2919 92.3083 92.3808 92.4202 92.4666 92.5662 92.6076 92.6873 92.7370 92.8314 92.9078 92.9546 92.9823 93.0509 93.1510 93.1946 93.3615 93.4269 93.4349 93.4626 93.5835 93.6275 93.7077 93.7512 93.8162 93.8404 93.9021 93.9809 94.0365 94.0990 94.1210 94.1952 94.2773 94.3480 94.4331 94.5046 94.5783 94.5840 94.6721 94.7083 94.8267 94.8382 94.9569 95.0685 95.0768 95.2253 95.2613 95.2979 95.3966 95.4539 95.5326 95.5579 95.6850 95.7574 95.8143 95.9362 95.9917 96.0734 96.1019 96.1567 96.1748 96.2383 96.2551 96.3570 96.3819 96.4806 96.5250 96.5638 96.6908 96.7380 96.8203 96.9224 96.9895 97.0878 97.1171 97.1755 97.2455 97.3070 97.3854 97.4283 97.4735 97.5793 97.6380 97.6915 97.8259 97.8785 97.9219 97.9520 98.0192 98.1912 98.2232 98.3221 98.3802 98.4159 98.4792 98.5284 98.6708 98.7345 98.7517 98.8053 98.8274 98.8771 98.9663 98.9941 99.0518 99.0973 99.1541 99.3193 99.3370 99.4885 99.5229 99.6387 99.7194 99.7660 99.8294 99.8373 99.8791 99.9877 100.1184 100.2660 100.3088 100.3513 100.3907 100.4758 100.5374 100.5804 100.7084 100.7390 100.8266 100.8617 100.8796 101.0567 101.1031 101.1203 101.2132 101.2530 101.3247 101.3894 101.4630 101.5237 101.5407 101.6251 101.7006 101.7180 101.7782 101.8483 101.8893 101.9609 102.0804 102.2137 102.2531 102.3177 102.3581 102.4836 102.5420 102.6233 102.6617 102.7872 102.8373 102.8554 102.8927 103.0498 103.0604 103.1638 103.2799 103.3407 103.4116 103.4357 103.4565 103.6150 103.6897 103.7612 103.7749 103.8298 104.0029 104.1173 104.1493 104.1901 104.2333 104.3041 104.3902 104.4666 104.4721 104.5612 104.7160 104.7478 104.8691 105.0267 105.1017 105.1591 105.1966 105.2992 105.4011 105.4896 105.5569 105.6562 105.7105 105.8013 105.8723 105.9254 105.9788 106.0781 106.1469 106.2071 106.2773 106.4273 106.4839 106.5425 106.6112 106.6773 106.7900 106.9283 107.0162 107.1544 107.1674 107.2320 107.3597 107.4182 107.4606 107.5659 107.6861 107.7091 107.8238 107.9047 107.9805 108.0645 108.1058 108.2100 108.2633 108.3631 108.3971 108.5474 108.6056 108.6482 108.7045 108.7217 108.7555 108.7991 108.9088 108.9835 109.0975 109.1740 109.2486 109.2638 109.3536 109.5300 109.5811 109.6288 109.7703 109.8555 109.9170 109.9642 110.1193 110.2012 110.2060 110.2863 110.3495 110.4423 110.5330 110.5605 110.5888 110.7774 110.7924 110.8488 110.9105 111.0881 111.1094 111.1422 111.1987 111.3355 111.3637 111.4384 111.5935 111.7260 111.7698 111.8600 111.9323 112.0380 112.1625 112.3456 112.3827 112.4741 112.5397 112.6864 112.7246 112.7600 112.8672 112.9706 113.2284 113.2384 113.3164 113.3557 113.4659 113.5298 113.7524 113.7917 113.8775 113.9452 114.0588 114.1102 114.3631 114.4106 114.4883 114.6440 114.6810 114.7395 114.8957 114.9982 115.0078 115.1395 115.2469 115.3634 115.3988 115.4352 115.6365 115.6860 115.8237 115.8636 116.0823 116.1666 116.3674 116.4711 116.6289 116.7203 116.8322 116.9162 117.0380 117.1210 117.1411 117.2233 117.3720 117.4078 117.5296 117.5523 117.7564 117.9541 117.9871 118.1802 118.2843 118.3772 118.5387 118.6151 118.7791 118.9642 119.0682 119.1018 119.2436 119.4600 119.5750 119.7575 119.9310 120.2090 120.2950 120.4528 120.4730 120.5927 120.8549 120.8683 121.0574 121.1342 121.2939 121.5162 121.6535 121.7178 121.8914 122.0980 122.1999 122.3033 122.4525 122.6545 122.9629 123.1466 123.3052 123.4833 123.5206 123.6109 123.7293 123.7701 123.9717 124.4293 124.4784 124.5560 124.6338 124.8057 124.8956 125.1417 125.2926 125.4629 125.5229 125.9006 125.9312 126.0883 126.2500 126.2713 126.3452 126.4851 126.5686 127.0211 127.1371 127.1905 127.2549 127.5422 127.6915 127.8422 128.1876 128.4014 128.5208 128.5611 128.6582 128.7685 129.0174 129.1821 129.2666 129.4514 129.5374 129.6830 129.7161 129.9030 129.9786 130.1518 130.2480 130.5370 130.8137 130.9016 130.9768 131.1932 131.2666 131.7436 131.8291 132.0618 132.4150 132.4849 132.7985 133.0007 133.1327 133.2965 133.5408 133.7137 133.7941 134.0088 134.0885 134.2998 134.3241 134.4942 134.5839 134.8008 134.9514 135.1068 135.3888 135.4220 135.5865 135.6715 135.9190 136.0437 136.2041 136.2905 136.3443 136.6232 136.7087 137.0065 137.1815 137.2306 137.3153 137.3527 137.4813 137.6581 137.7612 137.9299 138.1350 138.2012 138.3045 138.4138 138.6598 138.8249 138.9642 139.3279 139.4700 139.6052 139.6195 139.6975 139.7568 139.9299 140.1211 140.2766 140.3808 140.5866 140.6438 140.8263 140.9292 141.0168 141.1975 141.4554 141.5355 141.6058 141.7872 141.8415 142.0580 142.1272 142.3634 142.4374 142.5111 142.5405 142.7029 142.9076 143.0450 143.1251 143.2641 143.3166 143.5016 143.6308 143.7227 143.7552 143.8522 143.9855 144.0810 144.2532 144.3550 144.3914 144.4727 144.5772 144.6428 144.7775 144.8337 144.9265 144.9913 145.0438 145.1616 145.3072 145.3806 145.4926 145.5548 145.5741 145.7902 145.8156 145.9304 145.9546 146.1712 146.3276 146.3481 146.3965 146.5571 146.7401 146.7839 146.8417 147.0428 147.1006 147.1748 147.2094 147.2423 147.3498 147.4568 147.6119 147.6870 147.7929 148.0217 148.0329 148.1677 148.2417 148.2884 148.3664 148.4104 148.5919 148.6560 148.7291 148.8135 148.8512 149.0929 149.1106 149.1751 149.2673 149.2979 149.4248 149.4397 149.5300 149.5988 149.7494 149.7881 149.7942 149.9021 150.0833 150.1305 150.2121 150.2777 150.4507 150.4666 150.4745 150.6838 150.8547 150.9955 151.1030 151.2037 151.4550 151.5069 151.7091 151.8560 151.8951 151.9655 152.0364 152.1386 152.3168 152.3681 152.4685 152.5488 152.6221 152.6626 152.7863 152.8944 152.9453 153.1020 153.1288 153.2233 153.3452 153.4747 153.5069 153.6523 153.7404 153.8032 153.9413 153.9982 154.0758 154.2651 154.3377 154.3601 154.3734 154.4928 154.5258 154.6719 154.7304 154.8298 154.9032 155.0684 155.1181 155.2408 155.3502 155.4046 155.5531 155.6627 155.7440 155.8546 155.8964 156.0370 156.0724 156.1158 156.2226 156.3302 156.3724 156.4210 156.6250 156.6660 156.7113 156.8524 156.9276 157.0037 157.1096 157.1691 157.1831 157.2861 157.3481 157.4053 157.5212 157.6459 157.6758 157.7876 157.8287 157.9740 158.0362 158.1048 158.1814 158.2077 158.3202 158.3316 158.4393 158.4855 158.5852 158.6691 158.7148 158.7655 158.8210 158.9485 159.0335 159.0758 159.1233 159.2059 159.3523 159.4247 159.5601 159.5660 159.6693 159.7418 159.8144 159.8376 159.9280 159.9987 160.1403 160.2845 160.3112 160.4579 160.5223 160.6669 160.7223 160.8000 160.8935 160.9036 160.9465 161.0369 161.2553 161.3355 161.3512 161.4096 161.4371 161.5316 161.6226 161.7144 161.8155 161.8493 161.8762 162.0328 162.0850 162.1400 162.2600 162.2799 162.3579 162.4307 162.4891 162.5498 162.6111 162.6733 162.8187 162.8537 162.8871 162.9790 163.0875 163.1435 163.2017 163.3059 163.4549 163.4995 163.5537 163.5835 163.6407 163.6748 163.7109 163.7513 163.7911 163.9071 163.9684 164.0935 164.1565 164.2030 164.2266 164.3264 164.3813 164.4492 164.4877 164.5259 164.5735 164.6742 164.6815 164.7325 164.8159 164.8500 164.8869 164.9973 165.0533 165.1467 165.1617 165.2258 165.2798 165.3169 165.3831 165.4502 165.5191 165.5886 165.6398 165.6620 165.7739 165.8295 165.8866 165.8916 166.0077 166.0202 166.1347 166.1779 166.2110 166.2225 166.2791 166.3289 166.4379 166.5216 166.5378 166.5912 166.6501 166.7335 166.7460 166.8533 166.9532 166.9595 167.0305 167.1039 167.1848 167.2438 167.2769 167.3194 167.3562 167.4366 167.5425 167.5860 167.6370 167.7025 167.7276 167.7935 167.8494 167.8950 167.9205 168.0140 168.0330 168.1199 168.1492 168.2019 168.2849 168.3464 168.3809 168.4286 168.4661 168.5409 168.5901 168.6239 168.6531 168.7273 168.7408 168.8215 168.8693 168.9119 168.9507 169.0362 169.1637 169.2097 169.2164 169.2933 169.3249 169.4014 169.4298 169.4615 169.5465 169.5590 169.5859 169.6183 169.6927 169.7415 169.8254 169.8345 169.8474 169.8739 169.9883 170.0115 170.0224 170.1290 170.1892 170.2104 170.2697 170.2962 170.3302 170.3788 170.4800 170.5490 170.6148 170.6596 170.7180 170.7370 170.8396 170.8721 170.8856 170.9480 170.9668 171.0483 171.0932 171.2686 171.3076 171.3140 171.3885 171.4205 171.4478 171.5105 171.5583 171.6237 171.6375 171.6972 171.7442 171.7927 171.8527 171.9312 171.9658 171.9931 172.0823 172.1607 172.2242 172.2816 172.3886 172.4406 172.4739 172.5019 172.5795 172.6210 172.6788 172.7055 172.7712 172.8212 172.8803 172.9772 172.9946 173.0684 173.1168 173.1804 173.2648 173.2782 173.3375 173.3953 173.4171 173.4295 173.5739 173.6397 173.6818 173.7147 173.7647 173.8059 173.8379 173.9073 174.0280 174.1174 174.1490 174.2180 174.2825 174.3195 174.3434 174.3867 174.4229 174.5252 174.5609 174.6031 174.6837 174.7085 174.7918 174.8610 174.8818 174.9671 175.0107 175.0437 175.0640 175.1911 175.2409 175.2555 175.3241 175.4077 175.4294 175.5560 175.6286 175.6571 175.6814 175.7395 175.8391 175.8501 175.9472 176.0232 176.0646 176.1047 176.2071 176.2517 176.3045 176.3214 176.3880 176.4629 176.5425 176.5838 176.6711 176.6847 176.7279 176.7711 176.8289 176.8867 176.9405 176.9594 177.0241 177.0671 177.1099 177.2548 177.2728 177.3371 177.4484 177.4791 177.5451 177.5634 177.6423 177.7153 177.7302 177.7643 177.8501 177.9501 177.9986 178.0612 178.1289 178.1430 178.1981 178.3399 178.3700 178.4091 178.4191 178.4546 178.5817 178.6610 178.6692 178.7095 178.7795 178.8324 178.8568 178.9446 179.0464 179.0589 179.1211 179.1740 179.2290 179.2978 179.3979 179.4559 179.5316 179.6077 179.6610 179.7160 179.7590 179.7940 179.8821 179.9031 179.9674 180.0470 180.0797 180.1978 180.2233 180.2821 180.3846 180.3906 180.5207 180.5875 180.6497 180.6682 180.8118 180.8320 180.9117 180.9836 181.0423 181.0930 181.1348 181.1788 181.2319 181.2816 181.3229 181.3559 181.4850 181.4946 181.5805 181.6546 181.6824 181.7843 181.8173 181.8390 181.9202 181.9642 182.0583 182.1078 182.1541 182.2337 182.3261 182.3388 182.3892 182.4600 182.5721 182.6145 182.6651 182.7410 182.7938 182.9005 182.9597 183.0078 183.0768 183.1658 183.1833 183.2233 183.2437 183.3383 183.3852 183.4814 183.4844 183.5009 183.5433 183.5738 183.6633 183.7552 183.8191 183.8388 183.9667 183.9830 184.0582 184.0725 184.1786 184.2114 184.2379 184.2944 184.3608 184.4316 184.4630 184.5076 184.5737 184.5967 184.6192 184.6827 184.7207 184.8032 184.8821 184.9259 184.9479 185.0234 185.0881 185.1155 185.1254 185.2477 185.2615 185.3600 185.3674 185.4446 185.4957 185.6096 185.6354 185.7355 185.8130 185.8711 185.8975 185.9404 185.9884 186.0547 186.0789 186.1685 186.1956 186.2176 186.2497 186.3829 186.4154 186.4846 186.5363 186.5805 186.6020 186.6652 186.7754 186.7949 186.8398 186.9186 186.9803 187.0276 187.0672 187.1336 187.1862 187.2815 187.3549 187.4173 187.5407 187.6654 187.6930 187.7615 187.7971 187.8345 187.8872 188.0510 188.0582 188.1509 188.1890 188.2616 188.2843 188.3728 188.5166 188.6418 188.6870 188.7864 188.8337 188.9026 188.9521 189.0350 189.0973 189.1401 189.2165 189.2345 189.3471 189.4103 189.4394 189.5141 189.5690 189.6230 189.7299 189.8404 189.8557 189.9680 190.0430 190.1645 190.2143 190.2665 190.3229 190.3561 190.3853 190.5634 190.6277 190.7061 190.7448 190.8024 190.8715 190.9776 191.0424 191.0629 191.0969 191.1695 191.2911 191.3570 191.4490 191.4572 191.5585 191.6166 191.6430 191.7238 191.7902 191.8940 191.9397 192.0117 192.1630 192.1853 192.2569 192.3608 192.4041 192.4908 192.5064 192.6203 192.7366 192.7931 192.8628 192.9897 193.0059 193.0688 193.1651 193.1926 193.3408 193.3899 193.4724 193.5883 193.6985 193.7489 193.8638 193.9141 194.0006 194.0770 194.1610 194.2074 194.2548 194.3200 194.3756 194.4455 194.4679 194.6182 194.8050 194.8739 194.9187 194.9786 195.0457 195.0653 195.1202 195.1406 195.2449 195.2965 195.4020 195.4542 195.5406 195.7669 195.8586 195.9705 196.1002 196.1697 196.1854 196.2672 196.3516 196.3994 196.4898 196.5501 196.6217 196.7199 196.7407 196.8074 196.9293 196.9796 197.0402 197.0977 197.1243 197.2064 197.2656 197.3553 197.4467 197.5590 197.6319 197.6528 197.8374 197.8649 197.9723 198.0134 198.1078 198.2338 198.3860 198.4820 198.6182 198.6575 198.7468 198.8282 198.9343 198.9841 199.0581 199.1041 199.2872 199.3527 199.4407 199.5264 199.6070 199.6673 199.7882 199.9535 200.0193 200.0720 200.2218 200.3204 200.3684 200.4344 200.5030 200.5323 200.7272 200.8245 200.9143 201.0772 201.1987 201.2897 201.3249 201.4205 201.5586 201.6653 201.7035 201.8288 201.9234 201.9980 202.2198 202.3231 202.4073 202.5711 202.6982 202.7764 202.8691 203.0444 203.1091 203.1695 203.3185 203.4366 203.4714 203.5812 203.6632 203.8244 203.8695 204.0421 204.1669 204.3475 204.3763 204.4112 204.5325 204.6137 204.7098 204.7747 204.8988 204.9252 205.0621 205.1990 205.2468 205.3266 205.3977 205.4392 205.6086 205.6498 205.7112 205.7774 205.8791 205.9552 206.0398 206.0943 206.1127 206.2460 206.4061 206.5011 206.6728 206.7117 206.8169 206.8569 206.9780 207.0335 207.0678 207.2045 207.2593 207.3560 207.4229 207.5416 207.5663 207.7172 207.7609 207.9379 208.0027 208.0357 208.1396 208.2128 208.2863 208.3275 208.4313 208.4600 208.5750 208.7238 208.7619 208.7881 208.8487 208.9476 209.0058 209.1055 209.1802 209.2126 209.2442 209.3500 209.4010 209.5018 209.5382 209.5562 209.6788 209.7497 209.7967 209.8519 210.0081 210.0430 210.0744 210.1602 210.2727 210.3716 210.4132 210.4641 210.5315 210.5500 210.6128 210.6685 210.7453 210.7739 210.8481 210.9240 210.9914 211.0815 211.1977 211.3247 211.3555 211.4326 211.4986 211.5438 211.6908 211.7769 211.8450 211.8698 211.9324 211.9997 212.0874 212.0999 212.2157 212.2687 212.3607 212.4255 212.6062 212.6545 212.6915 212.7694 212.8861 212.9651 213.0445 213.1219 213.2405 213.2805 213.3898 213.5281 213.5611 213.6871 213.7234 213.8206 214.0062 214.1017 214.1423 214.1492 214.2112 214.3137 214.3703 214.4468 214.5725 214.6650 214.7224 214.8521 214.8874 214.9445 215.0066 215.1244 215.1775 215.2746 215.3785 215.4321 215.5587 215.6900 215.7775 215.8041 215.8547 215.9022 216.0635 216.1652 216.2330 216.2426 216.3128 216.3894 216.4967 216.5605 216.6124 216.7047 216.7627 216.8753 216.9371 217.0029 217.0454 217.1323 217.2729 217.3527 217.4185 217.4639 217.5529 217.5697 217.6348 217.7202 217.8028 217.8217 217.8705 218.0156 218.0347 218.1954 218.2320 218.3177 218.3423 218.4040 218.4887 218.5909 218.6934 218.7246 218.7841 218.9303 218.9793 219.0261 219.1476 219.1695 219.3419 219.3628 219.4578 219.4859 219.5778 219.6598 219.7424 219.8346 219.8592 219.9566 220.0231 220.0869 220.2833 220.3228 220.3880 220.4577 220.5655 220.6284 220.7076 220.7793 220.8531 220.8723 220.9724 221.0248 221.0391 221.1288 221.2418 221.2842 221.3737 221.4437 221.4821 221.5121 221.5861 221.6137 221.7166 221.7936 221.9522 221.9560 222.1077 222.1391 222.2432 222.2758 222.3349 222.4072 222.4869 222.4918 222.5348 222.5860 222.6707 222.7756 222.9052 222.9155 223.0253 223.0491 223.1754 223.2339 223.3280 223.3689 223.4311 223.4609 223.5828 223.6013 223.6395 223.6966 223.8140 223.9080 223.9887 224.1255 224.1423 224.2176 224.2762 224.3897 224.4818 224.5695 224.6266 224.6995 224.7243 224.7469 224.8230 224.9152 224.9731 225.0432 225.1250 225.2093 225.2707 225.2954 225.3691 225.4580 225.5540 225.6170 225.7420 225.7898 225.8977 225.9530 226.0344 226.0774 226.1087 226.2354 226.3547 226.3786 226.4226 226.4842 226.5385 226.6134 226.6639 226.7590 226.7834 226.8517 227.0186 227.1114 227.2038 227.2594 227.3391 227.3516 227.4365 227.4779 227.5677 227.6527 227.7308 227.8415 227.9313 228.0308 228.0895 228.1592 228.1664 228.2711 228.2895 228.3100 228.3871 228.4452 228.5053 228.6159 228.6936 228.7259 228.7784 228.8811 228.9089 229.0303 229.0862 229.1092 229.1347 229.2131 229.2816 229.4053 229.4521 229.4959 229.6066 229.6514 229.6748 229.7158 229.7853 229.8482 229.9388 229.9503 230.0513 230.1248 230.2487 230.3417 230.3683 230.3766 230.4536 230.5015 230.6262 230.6387 230.6964 230.7487 230.8614 230.9892 231.0063 231.0849 231.1365 231.2086 231.3420 231.3626 231.4296 231.5179 231.5632 231.6136 231.7267 231.7435 231.8803 231.9604 232.0150 232.0452 232.1650 232.2441 232.3140 232.3571 232.3974 232.4898 232.5095 232.5719 232.6631 232.6980 232.7686 232.8553 232.8926 232.9875 233.0829 233.1252 233.2448 233.2828 233.3136 233.3771 233.4279 233.5395 233.6086 233.6340 233.7364 233.7534 233.8375 233.8939 233.9666 234.0586 234.1249 234.1517 234.2091 234.2953 234.3165 234.3735 234.4503 234.5839 234.6497 234.7375 234.7598 234.8202 234.8801 234.9550 235.0508 235.1802 235.2669 235.3043 235.3729 235.4228 235.4830 235.5399 235.5745 235.6793 235.7959 235.8446 235.9022 235.9566 236.0078 236.0524 236.1130 236.1365 236.2341 236.3242 236.3881 236.4777 236.5331 236.5548 236.6618 236.7002 236.7661 236.8643 236.9558 237.0008 237.0617 237.0900 237.2203 237.2373 237.3873 237.5018 237.6178 237.6369 237.7179 237.7890 237.8918 237.9023 238.0223 238.0425 238.2303 238.3214 238.3801 238.4051 238.4891 238.6938 238.7069 238.7532 238.8234 238.8777 238.9218 239.0133 239.0376 239.0797 239.1348 239.2521 239.4405 239.4995 239.5592 239.6195 239.6820 239.7531 239.8447 240.0018 240.1435 240.2035 240.2433 240.3023 240.3871 240.4488 240.5423 240.5754 240.7129 240.7755 240.8048 240.8949 240.9703 240.9811 241.1311 241.1822 241.2869 241.4403 241.4925 241.5722 241.6033 241.7725 241.7912 241.9441 241.9965 242.1527 242.2429 242.3215 242.3694 242.4859 242.5508 242.7103 242.7958 242.9272 243.0124 243.1381 243.2768 243.4441 243.4675 243.5368 243.6866 243.8096 243.8632 243.8882 243.9765 244.0910 244.2199 244.2313 244.3036 244.3396 244.5042 244.5663 244.6458 244.6924 244.7688 244.8072 244.9904 245.1456 245.1792 245.1915 245.3651 245.4122 245.5156 245.5886 245.6829 245.7393 245.8122 245.9138 246.0293 246.0443 246.2802 246.3986 246.4981 246.5850 246.7357 246.8365 246.9126 246.9396 247.0369 247.0484 247.1987 247.2216 247.3380 247.5173 247.6168 247.7279 247.7664 247.9267 247.9919 248.1024 248.2198 248.3577 248.4542 248.5174 248.5737 248.7161 248.8630 248.8862 248.9308 249.0783 249.1495 249.4326 249.4570 249.5463 249.5627 249.7204 249.8462 249.8676 250.0681 250.2469 250.3334 250.4537 250.5009 250.5665 250.7209 250.7405 250.8018 250.9010 251.0238 251.0943 251.1746 251.2259 251.3435 251.4360 251.6955 251.7748 251.9229 251.9880 252.0672 252.2201 252.2900 252.4142 252.4570 252.5327 252.7341 252.8888 252.9708 253.0991 253.1605 253.2709 253.3163 253.4876 253.5727 253.8342 253.9613 254.0147 254.1912 254.2924 254.4555 254.5788 254.8294 254.9153 255.0942 255.1521 255.4431 255.5905 255.7358 255.8187 256.1050 256.5523 256.7656 257.1284 257.1577 257.3209 257.3526 257.6200 257.7988 257.8788 258.1124 258.3304 258.7176 258.8724 259.2468 259.5889 259.7871 259.8030 260.1032 260.3110 260.4273 260.6741 260.8816 261.1677 261.4648 261.6851 261.9033 261.9586 261.9693 262.0304 262.3021 262.3644 262.5240 262.6670 262.8912 263.0952 263.2342 263.3386 263.5382 263.7514 263.8569 264.0220 264.2267 264.5257 264.5807 264.7714 264.9452 265.0499 265.1904 265.4803 266.0161 266.4431 266.6595 266.6933 267.2279 267.4241 267.4741 267.5419 267.6720 267.8151 267.8572 268.1909 268.2460 268.3680 268.4455 268.5362 268.6412 268.7435 269.0535 269.1315 269.3006 269.3863 269.5621 269.5768 269.6874 269.7781 269.8293 269.9348 269.9762 270.1139 270.1989 270.2511 270.3780 270.5418 270.6240 270.7486 270.8716 271.0210 271.0686 271.3034 271.3796 271.4595 271.5476 271.6448 271.7402 271.7931 271.8328 272.0198 272.1824 272.2383 272.3173 272.3877 272.5134 272.6100 272.6615 272.7028 272.8603 272.9010 272.9818 273.1203 273.4555 273.6184 273.6477 273.9158 273.9311 274.0884 274.2012 274.2281 274.3955 274.4825 274.5529 274.5767 274.6677 274.7995 274.8567 274.9375 275.1145 275.1983 275.3786 275.4413 275.6783 275.9706 276.0032 276.1250 276.3097 276.3321 276.4229 276.6305 276.8754 277.0451 277.1502 277.2608 277.3527 277.4044 277.6774 277.7209 277.8172 278.1241 278.1748 278.2663 278.4105 278.4211 278.6433 278.7103 278.7778 279.0290 279.2596 279.3484 279.4403 279.4911 279.6109 279.6692 279.8693 279.9483 280.2217 280.4680 280.5499 280.6638 280.7975 280.8613 281.3712 281.4518 281.5713 281.6796 282.0532 282.0807 282.1798 282.3160 282.4033 282.6236 282.7303 282.8538 282.8728 283.0937 283.2464 283.2809 283.3227 283.5990 283.6838 283.7594 283.8888 283.9428 284.0959 284.1659 284.2998 284.5440 284.6083 284.8972 285.1612 285.5622 285.7834 285.8344 286.0006 286.0477 286.2798 286.3083 286.5366 286.7426 286.9933 287.1357 287.4537 287.6815 287.8528 288.4134 288.8576 289.0699 289.1358 289.3462 289.3847 289.6002 290.7873 290.8760 291.6163 292.0189 292.2838 292.4332 292.6209 292.8871 293.0030 293.5813 293.6185 294.2915 294.6149 295.1018 295.1811 295.3342 295.5544 296.1045 296.3607 296.3875 296.5376 296.6602 296.9644 297.1030 300.0106 300.2815 305.5950 307.7137 308.7299 312.3544 312.5705 314.2260 316.3954 317.9479 318.3085 320.1385 320.4311 322.7723 324.1842 325.1157 326.8950 327.2634 330.6154 331.3631 332.2985 335.1945 335.5729 336.2229 336.8644 337.9813 338.6077 339.1380 339.2793 339.5058 340.4003 340.8442 341.4382 341.9860 342.2573 342.6922 344.4566 345.6930 346.1724 346.4642 347.1165 347.9634 350.2522 350.9394 353.4273 353.9334 354.7952 355.1208 355.5317 355.7107 356.4609 357.8277 357.9973 359.0079 359.3885 359.7179 359.8490 360.6504 362.3739 362.5975 363.8075 364.2287 364.3161 364.7184 365.6501 366.0678 366.4210 366.6887 366.9443 367.1158 367.3644 367.8592 368.9009 370.5090 392.8637 397.9600 405.4529 415.3900 423.7662 424.2981 433.1186 436.0105 436.2506 438.1355 438.9038 519.0843 521.5030 524.7486 587.7509 770.7453 771.1497 771.8912 777.4170 779.4068 779.8654 780.3589 780.6975 780.8773 781.9585 782.2499 784.8145 785.7653 785.9946 787.5081 787.5659 787.6934 788.2237 788.7058 789.3442 789.8083 791.2050 792.6607 793.0445 793.6438 793.7127 793.9064 794.2289 794.2933 794.4519 794.9183 795.2743 795.9816 796.2278 797.4775 797.4820 797.8642 798.1916 799.1286 800.0702 800.7400 801.0149 801.8647 983.1169 1047.6142 1136.4806 1241.0116 1315.5745 1320.3233 1801.0072 1951.1971 3209.2983 4010.6633 4010.8990 4011.6715 4017.3353 4018.9592 4019.2394 4019.4730 4019.8708 4020.9095 4021.4217 4021.8440 4023.0161 4024.1187 4024.7995 4026.0339 4026.2601 4026.5454 4026.6874 4027.5452 4027.8648 4028.9746 4029.4289 4029.9129 4030.4678 4031.1631 4031.5675 4032.0418 4032.7054 4033.2918 4033.5625 4033.7599 4033.8803 4034.5468 4035.5260 4036.3966 4036.8307 4037.4202 4037.5417 4038.1922 4038.4144 4038.9153 4040.6251 4040.9298 5382.2152 6898.1068 10251.8607 10431.5450 20202.5976</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="99">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="99">Ir C C C C C H H C H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H P H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H H C C C H C H C H C H H C C H C C H C C H H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="99">0.588828 -0.052008 -0.050703 0.035130 0.185042 -0.043633 -0.033845 -0.127343 -0.020909 -0.008423 0.000320 -0.001441 0.016998 -0.083715 -0.465981 0.164304 -0.015319 0.019169 0.031894 -0.060539 -0.017981 -0.009272 -0.089110 -0.096022 -0.122710 -0.060064 0.009339 0.003318 0.017665 0.022468 0.006542 0.036348 0.032400 0.030956 0.053185 0.031899 0.027289 0.045570 0.028052 0.017712 0.042432 -0.543511 -0.020177 -0.292589 0.119029 0.151174 0.102937 0.004597 -0.128918 0.053933 0.014286 0.042416 -0.162136 -0.299579 0.085685 2.216208 -0.287262 0.039266 -0.315303 0.069321 -0.250290 0.072243 -0.356688 -0.183217 0.077867 -0.209092 0.083495 0.030157 -0.288596 -0.285637 0.081525 0.061843 0.341725 -0.108033 -0.174870 0.106508 -0.158665 0.095102 -0.176394 0.099392 -0.048152 0.069085 0.062778 -0.066873 0.371439 0.046924 0.009315 -0.163131 0.104283 -0.132977 -0.180175 0.101028 0.093701 -0.005832 0.000601 -0.154738 0.031185 0.033400 0.032548</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="99">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="99">Ir C C C C C H H C H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H P H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H H C C C H C H C H C H H C C H C C H C C H H H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="99">0.093308 0.042499 -0.257221 -0.068952 0.094056 0.114574 -0.038236 -0.046927 0.113511 -0.056151 -0.046326 -0.033904 -0.041553 -0.500150 0.279646 -0.063757 -0.067853 -0.074070 -0.076162 -0.081402 -0.084634 0.231771 0.235715 0.236843 0.229533 0.231984 -0.075945 -0.057929 -0.051036 -0.045848 -0.040557 -0.043189 -0.048726 -0.052484 -0.045485 -0.045966 -0.054580 -0.045148 -0.056136 -0.048950 -0.047064 0.518865 -0.040218 0.649044 -0.126658 -0.131360 -0.125322 -0.011954 0.250326 -0.046186 -0.050551 -0.044129 -0.103665 0.109522 -0.024830 -0.450375 0.072073 -0.035941 0.078850 -0.033151 0.084853 -0.033555 0.078841 -0.157403 -0.029072 0.095937 -0.030474 -0.031230 0.083590 0.085343 -0.032754 -0.041951 -0.160923 0.054208 0.059150 -0.050934 0.059611 -0.051035 0.066546 -0.048273 0.060115 -0.041885 -0.040478 0.058849 -0.149352 -0.055193 0.045364 0.061046 -0.049541 0.059737 0.060100 -0.049740 -0.049440 -0.022944 -0.024142 0.229662 -0.051841 -0.053457 -0.048775</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="99">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="99">Ir C C C C C H H C H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H P H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H H C C C H C H C H C H H C C H C C H C C H H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="99">16.4112 6.0520 6.0507 5.9649 5.8150 6.0436 1.0338 1.1273 6.0209 1.0084 0.9997 1.0014 0.9830 6.0837 8.4660 5.8357 6.0153 5.9808 5.9681 6.0605 6.0180 6.0093 6.0891 6.0960 6.1227 6.0601 0.9907 0.9967 0.9823 0.9775 0.9935 0.9637 0.9676 0.9690 0.9468 0.9681 0.9727 0.9544 0.9719 0.9823 0.9576 15.5435 1.0202 7.2926 0.8810 0.8488 5.8971 0.9954 6.1289 0.9461 0.9857 0.9576 6.1621 6.2996 0.9143 23.7838 6.2873 0.9607 6.3153 0.9307 6.2503 0.9278 6.3567 6.1832 0.9221 6.2091 0.9165 0.9698 6.2886 6.2856 0.9185 0.9382 5.6583 6.1080 6.1749 0.8935 6.1587 0.9049 6.1764 0.9006 6.0482 0.9309 0.9372 6.0669 5.6286 0.9531 5.9907 6.1631 0.8957 6.1330 6.1802 0.8990 0.9063 1.0058 0.9994 6.1547 0.9688 0.9666 0.9675</array>
                     <array dataType="xsd:double" dictRef="o:za" size="99">17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 15.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 26.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="99">0.5888 -0.0520 -0.0507 0.0351 0.1850 -0.0436 -0.0338 -0.1273 -0.0209 -0.0084 0.0003 -0.0014 0.0170 -0.0837 -0.4660 0.1643 -0.0153 0.0192 0.0319 -0.0605 -0.0180 -0.0093 -0.0891 -0.0960 -0.1227 -0.0601 0.0093 0.0033 0.0177 0.0225 0.0065 0.0363 0.0324 0.0310 0.0532 0.0319 0.0273 0.0456 0.0281 0.0177 0.0424 -0.5435 -0.0202 -0.2926 0.1190 0.1512 0.1029 0.0046 -0.1289 0.0539 0.0143 0.0424 -0.1621 -0.2996 0.0857 2.2162 -0.2873 0.0393 -0.3153 0.0693 -0.2503 0.0722 -0.3567 -0.1832 0.0779 -0.2091 0.0835 0.0302 -0.2886 -0.2856 0.0815 0.0618 0.3417 -0.1080 -0.1749 0.1065 -0.1587 0.0951 -0.1764 0.0994 -0.0482 0.0691 0.0628 -0.0669 0.3714 0.0469 0.0093 -0.1631 0.1043 -0.1330 -0.1802 0.1010 0.0937 -0.0058 0.0006 -0.1547 0.0312 0.0334 0.0325</array>
                     <array dataType="xsd:double" dictRef="o:va" size="99">2.8698 3.7981 3.2614 3.7450 3.6783 3.8389 0.9981 1.0838 3.7970 1.0015 1.0052 1.0019 0.9968 3.8919 1.9761 2.7837 3.2119 3.3042 3.3780 3.4137 3.1871 3.7969 3.8671 3.8591 3.8861 3.8258 1.0048 0.9776 1.0186 1.0019 1.0084 0.9875 0.9960 1.0058 1.0004 1.0072 1.0097 0.9984 1.0080 0.9989 0.9973 4.0569 1.0622 3.1858 1.0157 1.0143 3.8859 1.0069 3.8921 0.9963 1.0135 1.0055 3.3542 3.8111 1.0056 1.8280 3.7801 1.0467 3.8353 1.0283 3.8587 1.0155 3.8121 3.5013 1.0223 3.7790 1.0120 1.0764 3.8054 3.8515 1.0168 1.0215 3.2618 3.5126 3.7198 0.9767 3.7766 0.9805 3.7349 0.9719 3.5147 0.9878 1.0000 3.6199 3.1853 1.0340 3.5578 3.7760 0.9774 3.7740 3.7678 0.9797 0.9858 1.0155 0.9774 3.8943 1.0024 1.0052 1.0052</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="99">2.8698 3.7981 3.2614 3.7450 3.6783 3.8389 0.9981 1.0838 3.7970 1.0015 1.0052 1.0019 0.9968 3.8919 1.9761 2.7837 3.2119 3.3042 3.3780 3.4137 3.1871 3.7969 3.8671 3.8591 3.8861 3.8258 1.0048 0.9776 1.0186 1.0019 1.0084 0.9875 0.9960 1.0058 1.0004 1.0072 1.0097 0.9984 1.0080 0.9989 0.9973 4.0569 1.0622 3.1858 1.0157 1.0143 3.8859 1.0069 3.8921 0.9963 1.0135 1.0055 3.3542 3.8111 1.0056 1.8280 3.7801 1.0467 3.8353 1.0283 3.8587 1.0155 3.8121 3.5013 1.0223 3.7790 1.0120 1.0764 3.8054 3.8515 1.0168 1.0215 3.2618 3.5126 3.7198 0.9767 3.7766 0.9805 3.7349 0.9719 3.5147 0.9878 1.0000 3.6199 3.1853 1.0340 3.5578 3.7760 0.9774 3.7740 3.7678 0.9797 0.9858 1.0155 0.9774 3.8943 1.0024 1.0052 1.0052</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="99">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 0.0000 -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 -0.0000 -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 -0.0000 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</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="119">0.1486 0.5729 1.2329 0.1589 0.2998 0.9395 0.9231 0.8328 0.9436 0.8308 0.9763 0.9206 0.9480 0.9615 0.9423 0.9377 0.9631 0.9298 0.9832 0.9837 0.9665 0.9789 1.9738 0.7960 -0.1060 1.0500 0.9799 1.1577 0.9197 1.0615 1.0074 1.1823 0.9985 1.1209 1.0245 -0.1100 0.9826 0.9514 0.9577 0.9473 0.9705 0.9541 0.9652 0.9581 0.9784 0.9627 0.9667 0.9786 0.9701 0.9641 0.9734 0.9562 0.1384 0.1103 0.8615 0.9510 0.6735 0.9681 0.9591 0.8524 0.9646 0.9957 0.9422 0.9577 0.9773 0.9676 1.3820 0.1200 -0.1305 1.0795 0.9849 0.1656 1.2476 0.1089 0.1722 0.2224 0.2161 0.2301 0.1012 0.1614 1.0228 1.3416 1.3328 1.0139 1.3242 0.9975 1.3166 1.3742 0.9834 1.2436 1.0033 1.0284 1.3273 0.9937 0.9704 1.1031 1.1059 1.3113 0.9668 1.3292 0.9703 1.3274 0.9640 1.2916 0.9701 0.9560 1.1906 1.3276 1.1870 0.9318 1.3548 0.9557 1.3368 1.3342 0.9702 0.9660 0.9769 0.9760 0.9700</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="119">0 1 0 2 0 41 0 42 0 43 1 2 1 3 1 42 1 93 2 4 2 13 3 8 3 94 3 95 4 5 4 6 4 7 5 8 5 9 5 10 8 11 8 12 13 14 13 15 14 15 15 16 15 20 16 17 16 21 17 18 17 22 18 19 18 23 19 20 19 24 20 24 20 25 21 26 21 27 21 28 22 38 22 39 22 40 23 35 23 36 23 37 24 32 24 33 24 34 25 29 25 30 25 31 41 43 41 55 41 63 41 72 41 84 43 44 43 45 43 46 46 47 46 48 46 52 48 49 48 50 48 51 52 53 52 55 52 62 52 63 53 54 53 55 53 65 55 58 55 60 55 62 55 63 55 65 55 68 55 69 56 57 56 58 56 68 58 59 58 60 60 61 60 69 62 63 62 64 62 65 65 66 67 68 68 69 69 70 71 73 72 73 72 80 73 74 74 75 74 76 76 77 76 78 78 79 78 80 80 81 82 83 83 84 83 90 84 86 85 86 86 87 87 88 87 89 89 90 89 92 90 91 95 96 95 97 95 98</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.339108289</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3510.622004560541</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-127.56291 124.45271 -3.11020 36.62570 -36.82163 -0.19593 -181.14088 182.97312 1.83224</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.61508</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.18881</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
