<?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="12.217167"
                        y3="7.305854"
                        z3="4.684219"/>
                  <atom elementType="C"
                        id="a2"
                        x3="13.93944"
                        y3="5.562059"
                        z3="4.400377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="13.30346"
                        y3="6.250068"
                        z3="3.201449"/>
                  <atom elementType="C"
                        id="a4"
                        x3="13.647316"
                        y3="4.066609"
                        z3="4.489316"/>
                  <atom elementType="C"
                        id="a5"
                        x3="12.63577"
                        y3="5.36087"
                        z3="2.152406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="13.211303"
                        y3="3.92845"
                        z3="1.985281"/>
                  <atom elementType="H"
                        id="a7"
                        x3="12.64338"
                        y3="5.880157"
                        z3="1.182749"/>
                  <atom elementType="H"
                        id="a8"
                        x3="11.578174"
                        y3="5.25626"
                        z3="2.418745"/>
                  <atom elementType="C"
                        id="a9"
                        x3="14.081166"
                        y3="3.448593"
                        z3="3.157011"/>
                  <atom elementType="H"
                        id="a10"
                        x3="13.786216"
                        y3="3.841939"
                        z3="1.051088"/>
                  <atom elementType="H"
                        id="a11"
                        x3="12.357823"
                        y3="3.238018"
                        z3="1.876428"/>
                  <atom elementType="H"
                        id="a12"
                        x3="15.138627"
                        y3="3.724756"
                        z3="2.989388"/>
                  <atom elementType="H"
                        id="a13"
                        x3="14.053787"
                        y3="2.347588"
                        z3="3.217253"/>
                  <atom elementType="C"
                        id="a14"
                        x3="14.02106"
                        y3="7.482626"
                        z3="2.861483"/>
                  <atom elementType="O"
                        id="a15"
                        x3="14.738957"
                        y3="8.037701"
                        z3="3.723983"/>
                  <atom elementType="C"
                        id="a16"
                        x3="13.950409"
                        y3="8.128652"
                        z3="1.490212"/>
                  <atom elementType="C"
                        id="a17"
                        x3="13.396886"
                        y3="9.414664"
                        z3="1.337627"/>
                  <atom elementType="C"
                        id="a18"
                        x3="13.407679"
                        y3="10.023298"
                        z3="0.068561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="13.923156"
                        y3="9.32795"
                        z3="-1.042029"/>
                  <atom elementType="C"
                        id="a20"
                        x3="14.546501"
                        y3="8.077317"
                        z3="-0.869763"/>
                  <atom elementType="C"
                        id="a21"
                        x3="14.58363"
                        y3="7.485412"
                        z3="0.408092"/>
                  <atom elementType="C"
                        id="a22"
                        x3="12.816777"
                        y3="10.139357"
                        z3="2.528738"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.878543"
                        y3="11.428679"
                        z3="-0.124886"/>
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                        id="a24"
                        x3="13.843563"
                        y3="9.95687"
                        z3="-2.417374"/>
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                        id="a25"
                        x3="15.189746"
                        y3="7.397042"
                        z3="-2.061829"/>
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                        id="a26"
                        x3="15.36191"
                        y3="6.201581"
                        z3="0.618757"/>
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                        id="a27"
                        x3="12.556437"
                        y3="9.425976"
                        z3="3.324581"/>
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                        id="a28"
                        x3="11.902833"
                        y3="10.684997"
                        z3="2.259344"/>
                  <atom elementType="H"
                        id="a29"
                        x3="13.538978"
                        y3="10.864104"
                        z3="2.941803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="14.975544"
                        y3="5.378891"
                        z3="-0.000976"/>
                  <atom elementType="H"
                        id="a31"
                        x3="15.340655"
                        y3="5.871694"
                        z3="1.663956"/>
                  <atom elementType="H"
                        id="a32"
                        x3="16.418912"
                        y3="6.346884"
                        z3="0.343129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="14.428349"
                        y3="7.059757"
                        z3="-2.785527"/>
                  <atom elementType="H"
                        id="a34"
                        x3="15.77836"
                        y3="6.518579"
                        z3="-1.774194"/>
                  <atom elementType="H"
                        id="a35"
                        x3="15.860903"
                        y3="8.084456"
                        z3="-2.600317"/>
                  <atom elementType="H"
                        id="a36"
                        x3="12.912785"
                        y3="10.528146"
                        z3="-2.542664"/>
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                        id="a37"
                        x3="13.87965"
                        y3="9.203858"
                        z3="-3.214988"/>
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                        id="a38"
                        x3="14.680026"
                        y3="10.657726"
                        z3="-2.587802"/>
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                        id="a39"
                        x3="12.794661"
                        y3="11.970769"
                        z3="0.824582"/>
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                        id="a40"
                        x3="11.87843"
                        y3="11.421731"
                        z3="-0.590056"/>
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                        id="a41"
                        x3="13.539689"
                        y3="12.012406"
                        z3="-0.782946"/>
                  <atom elementType="P"
                        id="a42"
                        x3="10.175469"
                        y3="7.568343"
                        z3="4.041339"/>
                  <atom elementType="H"
                        id="a43"
                        x3="13.619086"
                        y3="6.051553"
                        z3="5.394897"/>
                  <atom elementType="N"
                        id="a44"
                        x3="11.812677"
                        y3="8.14545"
                        z3="6.636307"/>
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                        id="a45"
                        x3="12.726393"
                        y3="8.368683"
                        z3="7.037496"/>
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                        id="a46"
                        x3="11.438021"
                        y3="7.398456"
                        z3="7.222081"/>
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                        id="a47"
                        x3="10.941188"
                        y3="9.330432"
                        z3="6.814262"/>
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                        x3="10.944508"
                        y3="9.600661"
                        z3="7.884471"/>
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                        id="a49"
                        x3="11.467264"
                        y3="10.513682"
                        z3="6.008291"/>
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                        id="a50"
                        x3="12.517951"
                        y3="10.725206"
                        z3="6.264445"/>
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                        id="a51"
                        x3="11.40686"
                        y3="10.294523"
                        z3="4.933629"/>
                  <atom elementType="H"
                        id="a52"
                        x3="10.867331"
                        y3="11.40995"
                        z3="6.226067"/>
                  <atom elementType="C"
                        id="a53"
                        x3="9.520141"
                        y3="9.001624"
                        z3="6.448216"/>
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                        id="a54"
                        x3="8.370208"
                        y3="9.430258"
                        z3="7.177697"/>
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                        id="a55"
                        x3="8.388792"
                        y3="9.983541"
                        z3="8.11713"/>
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                        id="a56"
                        x3="8.414659"
                        y3="7.391651"
                        z3="7.015051"/>
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                        x3="9.420646"
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                        z3="7.327532"/>
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                        x3="14.038707"
                        y3="3.90514"
                        z3="6.630104"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <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 a64" order="S"/>
                  <bond atomRefs2="a63 a66" 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 a80" order="S"/>
                  <bond atomRefs2="a79 a81" 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/c1-22-15-14-20-41(21-22,40(47)31-26(5)24(3)23(2)25(4)27(31)6)45-46-28(7)42-38-37-39-43(42,44(37,38,39,42)32-33(44)35(44)36(44)34(32)44)48(45,29-16-10-8-11-17-29)30-18-12-9-13-19-30/h8-13,16-19,22,28,32-39H,14-15,20-21,46H2,1-7H3">
                  <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:99nIrCCCCCHHCHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHP4HN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHHC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHH/rB:;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;s2;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:12.2172,7.3059,4.6842;13.9394,5.5621,4.4004;13.3035,6.2501,3.2014;13.6473,4.0666,4.4893;12.6358,5.3609,2.1524;13.2113,3.9285,1.9853;12.6434,5.8802,1.1827;11.5782,5.2563,2.4187;14.0812,3.4486,3.157;13.7862,3.8419,1.0511;12.3578,3.238,1.8764;15.1386,3.7248,2.9894;14.0538,2.3476,3.2173;14.0211,7.4826,2.8615;14.739,8.0377,3.724;13.9504,8.1287,1.4902;13.3969,9.4147,1.3376;13.4077,10.0233,.0686;13.9232,9.3279,-1.042;14.5465,8.0773,-.8698;14.5836,7.4854,.4081;12.8168,10.1394,2.5287;12.8785,11.4287,-.1249;13.8436,9.9569,-2.4174;15.1897,7.397,-2.0618;15.3619,6.2016,.6188;12.5564,9.426,3.3246;11.9028,10.685,2.2593;13.539,10.8641,2.9418;14.9755,5.3789,-.001;15.3407,5.8717,1.664;16.4189,6.3469,.3431;14.4283,7.0598,-2.7855;15.7784,6.5186,-1.7742;15.8609,8.0845,-2.6003;12.9128,10.5281,-2.5427;13.8796,9.2039,-3.215;14.68,10.6577,-2.5878;12.7947,11.9708,.8246;11.8784,11.4217,-.5901;13.5397,12.0124,-.7829;10.1755,7.5683,4.0413;13.6191,6.0516,5.3949;11.8127,8.1455,6.6363;12.7264,8.3687,7.0375;11.438,7.3985,7.2221;10.9412,9.3304,6.8143;10.9445,9.6007,7.8845;11.4673,10.5137,6.0083;12.518,10.7252,6.2644;11.4069,10.2945,4.9336;10.8673,11.41,6.2261;9.5201,9.0016,6.4482;8.3702,9.4303,7.1777;8.3888,9.9835,8.1171;8.4147,7.3917,7.0151;9.4206,5.6369,7.3275;10.3233,5.3403,6.7936;9.3704,6.401,8.534;10.2259,6.7741,9.099;7.9974,6.6169,8.8628;7.6249,7.1919,9.7108;7.6346,8.2451,5.341;9.0676,8.2692,5.2983;6.986,7.7367,4.6295;7.2086,8.9631,6.4945;6.1771,9.0907,6.8232;7.7803,4.8457,6.0105;8.0782,5.3779,6.9129;7.2006,5.9807,7.8637;6.1116,5.9898,7.813;8.7993,10.2133,3.7047;9.8144,8.6535,2.5996;9.1593,9.8841,2.7268;8.9628,10.6999,1.6078;8.4498,11.6599,1.7194;9.4147,10.2892,.3522;9.2583,10.9261,-.5234;10.0738,9.0627,.2196;10.4465,8.7422,-.7576;10.2741,8.2539,1.3367;10.8051,7.3042,1.2311;7.7235,7.0276,2.3909;8.0965,6.0749,2.7774;9.2629,6.0415,3.5535;10.6618,4.8005,4.5955;9.7378,4.8076,4.0113;9.0566,3.6249,3.7181;9.4423,2.6679,4.0822;7.8842,3.668,2.9581;7.4066,4.8947,2.4869;6.4945,4.9325,1.8839;7.3459,2.7445,2.7249;15.0305,5.7331,4.4186;12.5593,3.9224,4.6026;14.3497,3.4285,5.6856;14.0387,3.9051,6.6301;14.1211,2.3527,5.755;15.4442,3.5374,5.5968;/R:/0/N:96,24,23,25,22,26,49,77,90,75,79,88,91,6,9,74,81,87,84,5,2,4,19,18,20,17,21,47,73,85,16,57,59,69,61,70,66,54,63,14,3,53,64,56,1,44,15,42/E:(3,4)(5,6)(8,9)(10,11,12,13)(16,17,18,19)(24,25)(26,27)(29,30)(32,33,34,35,36)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,27.3,29.3,30.3,31.3,40.3,44.10,46.4,47.1,48.4</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_ts_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">8192.6787927016 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">6.521e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.485 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">2.772 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.354 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
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                                 y3="7.305854"
                                 z3="4.684219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">77</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="13.93944"
                                 y3="5.562059"
                                 z3="4.400377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="13.30346"
                                 y3="6.250068"
                                 z3="3.201449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
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                                 x3="13.647316"
                                 y3="4.066609"
                                 z3="4.489316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
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                                 x3="12.63577"
                                 y3="5.36087"
                                 z3="2.152406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="13.211303"
                                 y3="3.92845"
                                 z3="1.985281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="12.64338"
                                 y3="5.880157"
                                 z3="1.182749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
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                                 x3="11.578174"
                                 y3="5.25626"
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                              <scalar dataType="" dictRef="cc:basis"/>
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                           <atom elementType="C"
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                                 x3="14.081166"
                                 y3="3.448593"
                                 z3="3.157011">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 x3="13.786216"
                                 y3="3.841939"
                                 z3="1.051088">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 x3="12.357823"
                                 y3="3.238018"
                                 z3="1.876428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                                 x3="15.138627"
                                 y3="3.724756"
                                 z3="2.989388">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 y3="2.347588"
                                 z3="3.217253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="14.02106"
                                 y3="7.482626"
                                 z3="2.861483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
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                                 x3="14.738957"
                                 y3="8.037701"
                                 z3="3.723983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
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                                 x3="13.950409"
                                 y3="8.128652"
                                 z3="1.490212">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 y3="9.414664"
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                              <scalar dataType="" dictRef="cc:basis"/>
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                                 x3="13.923156"
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                                 y3="7.485412"
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                                 x3="12.556437"
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                                 x3="11.902833"
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                           <bond atomRefs2="a96 a98" order="S"/>
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                        <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">
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                        <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/>
            <molecule id="finalization.0">
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                        z3="3.201449"/>
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                        z3="1.182749"/>
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                        y3="5.25626"
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                        z3="1.051088"/>
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                        z3="1.876428"/>
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                        z3="2.989388"/>
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                        z3="-2.542664"/>
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                        z3="-3.214988"/>
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                        x3="13.539689"
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                        z3="-0.782946"/>
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                        z3="4.041339"/>
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                        x3="13.619086"
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                  <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"/>
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                  <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 a80" order="S"/>
                  <bond atomRefs2="a79 a81" 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"/>
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                  <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/c1-22-15-14-20-41(21-22,40(47)31-26(5)24(3)23(2)25(4)27(31)6)45-46-28(7)42-38-37-39-43(42,44(37,38,39,42)32-33(44)35(44)36(44)34(32)44)48(45,29-16-10-8-11-17-29)30-18-12-9-13-19-30/h8-13,16-19,22,28,32-39H,14-15,20-21,46H2,1-7H3">
                  <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:99nIrCCCCCHHCHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHP4HN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHHC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHH/rB:;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;s2;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:12.2172,7.3059,4.6842;13.9394,5.5621,4.4004;13.3035,6.2501,3.2014;13.6473,4.0666,4.4893;12.6358,5.3609,2.1524;13.2113,3.9285,1.9853;12.6434,5.8802,1.1827;11.5782,5.2563,2.4187;14.0812,3.4486,3.157;13.7862,3.8419,1.0511;12.3578,3.238,1.8764;15.1386,3.7248,2.9894;14.0538,2.3476,3.2173;14.0211,7.4826,2.8615;14.739,8.0377,3.724;13.9504,8.1287,1.4902;13.3969,9.4147,1.3376;13.4077,10.0233,.0686;13.9232,9.3279,-1.042;14.5465,8.0773,-.8698;14.5836,7.4854,.4081;12.8168,10.1394,2.5287;12.8785,11.4287,-.1249;13.8436,9.9569,-2.4174;15.1897,7.397,-2.0618;15.3619,6.2016,.6188;12.5564,9.426,3.3246;11.9028,10.685,2.2593;13.539,10.8641,2.9418;14.9755,5.3789,-.001;15.3407,5.8717,1.664;16.4189,6.3469,.3431;14.4283,7.0598,-2.7855;15.7784,6.5186,-1.7742;15.8609,8.0845,-2.6003;12.9128,10.5281,-2.5427;13.8796,9.2039,-3.215;14.68,10.6577,-2.5878;12.7947,11.9708,.8246;11.8784,11.4217,-.5901;13.5397,12.0124,-.7829;10.1755,7.5683,4.0413;13.6191,6.0516,5.3949;11.8127,8.1455,6.6363;12.7264,8.3687,7.0375;11.438,7.3985,7.2221;10.9412,9.3304,6.8143;10.9445,9.6007,7.8845;11.4673,10.5137,6.0083;12.518,10.7252,6.2644;11.4069,10.2945,4.9336;10.8673,11.41,6.2261;9.5201,9.0016,6.4482;8.3702,9.4303,7.1777;8.3888,9.9835,8.1171;8.4147,7.3917,7.0151;9.4206,5.6369,7.3275;10.3233,5.3403,6.7936;9.3704,6.401,8.534;10.2259,6.7741,9.099;7.9974,6.6169,8.8628;7.6249,7.1919,9.7108;7.6346,8.2451,5.341;9.0676,8.2692,5.2983;6.986,7.7367,4.6295;7.2086,8.9631,6.4945;6.1771,9.0907,6.8232;7.7803,4.8457,6.0105;8.0782,5.3779,6.9129;7.2006,5.9807,7.8637;6.1116,5.9898,7.813;8.7993,10.2133,3.7047;9.8144,8.6535,2.5996;9.1593,9.8841,2.7268;8.9628,10.6999,1.6078;8.4498,11.6599,1.7194;9.4147,10.2892,.3522;9.2583,10.9261,-.5234;10.0738,9.0627,.2196;10.4465,8.7422,-.7576;10.2741,8.2539,1.3367;10.8051,7.3042,1.2311;7.7235,7.0276,2.3909;8.0965,6.0749,2.7774;9.2629,6.0415,3.5535;10.6618,4.8005,4.5955;9.7378,4.8076,4.0113;9.0566,3.6249,3.7181;9.4423,2.6679,4.0822;7.8842,3.668,2.9581;7.4066,4.8947,2.4869;6.4945,4.9325,1.8839;7.3459,2.7445,2.7249;15.0305,5.7331,4.4186;12.5593,3.9224,4.6026;14.3497,3.4285,5.6856;14.0387,3.9051,6.6301;14.1211,2.3527,5.755;15.4442,3.5374,5.5968;/R:/0/N:96,24,23,25,22,26,49,77,90,75,79,88,91,6,9,74,81,87,84,5,2,4,19,18,20,17,21,47,73,85,16,57,59,69,61,70,66,54,63,14,3,53,64,56,1,44,15,42/E:(3,4)(5,6)(8,9)(10,11,12,13)(16,17,18,19)(24,25)(26,27)(29,30)(32,33,34,35,36)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,27.3,29.3,30.3,31.3,40.3,44.10,46.4,47.1,48.4</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">4663</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5463.3767</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2269.1599</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! (  1.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3510.28458878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8192.67879270</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11702.96338148</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21171.83901898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9468.87563750</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03501214</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6939.84609456</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">3429.56150577</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02353744</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">190.999937082687</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">190.999937082687</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">381.999874165373</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-235.312540511216</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-16.492119596693</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-251.804660107909</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 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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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42.2001 42.2192 42.3072 42.3549 42.4164 42.4482 42.5780 42.6320 42.6876 42.7048 42.7564 42.7825 42.8448 42.9054 42.9509 42.9709 43.0690 43.1360 43.1804 43.2100 43.2854 43.3636 43.3844 43.4024 43.4569 43.5850 43.6319 43.6755 43.7758 43.8327 43.9298 43.9718 44.0501 44.0813 44.1316 44.2048 44.2702 44.3230 44.3536 44.3806 44.4671 44.5793 44.6010 44.7099 44.7637 44.7750 44.8175 44.8911 44.9056 44.9587 45.0259 45.0801 45.1276 45.1797 45.2179 45.2957 45.4082 45.4836 45.5256 45.6429 45.7114 45.7560 45.8244 45.9444 45.9792 46.0684 46.1131 46.1533 46.2041 46.2698 46.3124 46.3440 46.4306 46.4514 46.5378 46.5625 46.6359 46.7221 46.7610 46.8535 46.9080 46.9681 47.0012 47.0197 47.1023 47.1926 47.2662 47.3142 47.4088 47.4578 47.4996 47.5867 47.6838 47.7163 47.8082 47.9213 47.9892 48.0420 48.0943 48.1109 48.1754 48.3025 48.3912 48.4275 48.5019 48.6038 48.6637 48.6872 48.8120 48.8846 48.8981 48.9290 49.0140 49.1236 49.2107 49.2857 49.3448 49.3851 49.5060 49.5874 49.6034 49.6820 49.7122 49.8760 49.9014 49.9641 50.1327 50.2176 50.2873 50.3125 50.3772 50.3859 50.4791 50.5135 50.6628 50.6915 50.7545 50.8473 50.9266 50.9604 51.0196 51.1385 51.1592 51.2396 51.3068 51.3776 51.4684 51.5527 51.6119 51.6501 51.7127 51.8379 51.9483 51.9786 52.0462 52.0575 52.1601 52.2082 52.2983 52.3360 52.4037 52.5062 52.5704 52.6056 52.6820 52.7134 52.7670 52.8705 52.9259 52.9714 53.0397 53.1178 53.1586 53.2167 53.3113 53.3700 53.4220 53.4828 53.5752 53.6186 53.6645 53.6824 53.8527 53.9345 54.0138 54.0475 54.1009 54.1180 54.2534 54.3455 54.4125 54.4718 54.5122 54.5489 54.6432 54.7185 54.7710 54.8088 54.8792 54.9221 54.9806 55.0632 55.0998 55.1588 55.2500 55.2863 55.3367 55.4304 55.5316 55.5608 55.6087 55.6500 55.7061 55.8231 55.8529 55.9312 55.9523 56.0199 56.0364 56.1282 56.1431 56.1961 56.2784 56.2998 56.3971 56.4829 56.5967 56.6023 56.6877 56.6942 56.7475 56.8275 56.8898 56.9398 57.0418 57.0571 57.1183 57.1500 57.2232 57.2868 57.3656 57.4048 57.4782 57.5660 57.6292 57.7016 57.7366 57.7893 57.8141 57.8740 57.9582 58.0228 58.0444 58.0871 58.2011 58.2681 58.3429 58.3742 58.4507 58.5007 58.5572 58.6074 58.6759 58.7179 58.8010 58.8794 58.9094 58.9300 58.9607 58.9836 59.0537 59.1207 59.1513 59.2100 59.2238 59.2430 59.3605 59.4444 59.5019 59.5505 59.6311 59.6774 59.7173 59.7615 59.7847 59.8035 59.9160 59.9277 59.9983 60.0580 60.1583 60.2093 60.2126 60.2619 60.3391 60.3754 60.3970 60.4520 60.5106 60.5609 60.6412 60.6935 60.7433 60.7947 60.8552 60.8943 60.9907 60.9935 61.0766 61.0844 61.1249 61.1414 61.2887 61.3104 61.3327 61.4059 61.4668 61.5146 61.5354 61.5630 61.6074 61.7110 61.7443 61.7888 61.8443 61.9038 61.9386 62.0054 62.0338 62.0851 62.1237 62.1589 62.2134 62.2801 62.3133 62.3594 62.4117 62.4342 62.4920 62.5877 62.6664 62.6859 62.7010 62.7762 62.8631 62.8713 62.9472 62.9821 63.0571 63.0793 63.1751 63.2557 63.3043 63.3599 63.3883 63.3937 63.4287 63.4395 63.5334 63.5795 63.6436 63.6711 63.7390 63.7920 63.8702 63.9102 63.9337 63.9481 64.0573 64.1025 64.1346 64.1619 64.2132 64.2346 64.2540 64.3173 64.3760 64.4263 64.4602 64.4865 64.5026 64.5937 64.6918 64.7654 64.8069 64.8546 64.8889 64.9257 64.9893 65.0242 65.0392 65.0733 65.1605 65.2262 65.2482 65.2791 65.4222 65.4484 65.4695 65.5434 65.5832 65.6885 65.7082 65.7382 65.7563 65.7960 65.8340 65.9444 65.9831 66.0821 66.1559 66.1697 66.2108 66.2395 66.3098 66.3994 66.4210 66.4414 66.5016 66.6058 66.6342 66.6427 66.7216 66.7859 66.8457 66.9005 66.9413 67.0016 67.0509 67.0961 67.1440 67.1511 67.2179 67.2685 67.2822 67.3772 67.4019 67.4204 67.5375 67.5664 67.6213 67.6503 67.7379 67.8124 67.8551 67.9217 67.9667 68.0266 68.0818 68.1596 68.2205 68.2578 68.3099 68.3482 68.3987 68.4436 68.4939 68.5512 68.5783 68.6302 68.7250 68.7768 68.8142 68.8785 68.9505 69.0087 69.1260 69.1419 69.1632 69.2490 69.3177 69.3372 69.3811 69.4724 69.5068 69.5640 69.6237 69.6839 69.7763 69.8061 69.8409 69.8812 69.8986 69.9216 70.0346 70.0499 70.0871 70.1306 70.1804 70.3138 70.3474 70.3998 70.5180 70.5459 70.6566 70.6727 70.7398 70.7469 70.8190 70.8358 70.9232 70.9392 70.9591 71.0056 71.0681 71.1269 71.1467 71.1575 71.2037 71.3544 71.3896 71.4689 71.5023 71.5282 71.5441 71.6381 71.6631 71.7073 71.7962 71.8654 71.9471 71.9915 72.0422 72.0951 72.1746 72.2513 72.3032 72.3357 72.3728 72.4365 72.4872 72.5691 72.6389 72.6645 72.6965 72.7192 72.7645 72.8626 72.9372 72.9684 72.9990 73.0490 73.0717 73.1572 73.1873 73.2079 73.2956 73.3225 73.4329 73.4536 73.5180 73.5670 73.6325 73.6488 73.7284 73.8070 73.8551 73.8814 73.9275 74.0105 74.0893 74.1020 74.1718 74.2183 74.2684 74.3112 74.3360 74.4915 74.5069 74.5932 74.6693 74.6818 74.7125 74.7929 74.8506 74.8666 74.9186 74.9797 75.0173 75.0815 75.1088 75.2175 75.2343 75.2817 75.2925 75.3746 75.4165 75.4973 75.5550 75.5897 75.6317 75.6802 75.7316 75.7841 75.8354 75.8836 75.9204 76.0165 76.0274 76.0792 76.1205 76.2456 76.2674 76.3169 76.3909 76.4276 76.4477 76.5079 76.5581 76.5752 76.6488 76.6922 76.7500 76.8036 76.8344 76.8484 76.8954 76.9853 77.0088 77.0252 77.1177 77.1517 77.1838 77.2749 77.2991 77.3008 77.3845 77.4699 77.5140 77.5334 77.5963 77.6387 77.7106 77.7300 77.7793 77.8234 77.9038 77.9168 78.0113 78.0984 78.1441 78.1807 78.2161 78.2743 78.3172 78.3832 78.4015 78.4737 78.5257 78.5553 78.6245 78.6471 78.7254 78.7668 78.8128 78.8618 78.9248 78.9536 78.9971 79.0061 79.0794 79.1400 79.1499 79.2190 79.2243 79.2789 79.3619 79.4357 79.4594 79.5544 79.6043 79.6177 79.6438 79.6912 79.7579 79.8099 79.8760 79.9117 80.0182 80.0336 80.1222 80.1717 80.1931 80.2299 80.2877 80.3312 80.3632 80.4050 80.4336 80.5406 80.6317 80.6427 80.6854 80.7969 80.8276 80.8912 80.9380 81.0326 81.0814 81.1254 81.1709 81.2485 81.2779 81.2813 81.3652 81.4553 81.5257 81.5933 81.6469 81.6890 81.7175 81.7756 81.8157 81.8787 81.9019 82.0172 82.0225 82.1032 82.1280 82.1905 82.2371 82.2974 82.3214 82.3523 82.3695 82.4327 82.4700 82.5262 82.6227 82.6556 82.6902 82.8229 82.8569 82.9056 82.9786 83.0189 83.0576 83.0996 83.1819 83.1937 83.2448 83.2994 83.3919 83.4454 83.4994 83.5257 83.6323 83.6788 83.7116 83.8402 83.8805 83.9064 83.9559 84.0189 84.1067 84.1237 84.2604 84.2816 84.3406 84.3804 84.4150 84.4394 84.4970 84.5348 84.5779 84.7019 84.7461 84.8263 84.8659 84.9262 84.9851 85.0631 85.1056 85.1362 85.1879 85.2767 85.3413 85.3577 85.4274 85.4772 85.4813 85.5712 85.6973 85.7446 85.7677 85.8179 85.8822 85.9064 85.9661 86.0596 86.0951 86.1320 86.2425 86.2537 86.3306 86.3849 86.4701 86.4835 86.5128 86.5851 86.6195 86.6821 86.7103 86.7858 86.8251 86.8392 86.9027 87.0221 87.0492 87.1293 87.1860 87.2685 87.3049 87.3874 87.4234 87.4836 87.5258 87.6201 87.7180 87.7387 87.8030 87.8268 87.9216 87.9723 88.0127 88.0603 88.1463 88.2441 88.2850 88.3234 88.3793 88.4146 88.5043 88.6182 88.6769 88.6978 88.7268 88.8540 88.9058 88.9329 88.9594 89.0606 89.0840 89.1559 89.2527 89.3635 89.3948 89.4866 89.5001 89.6011 89.6399 89.6553 89.7218 89.8554 89.8939 89.9830 90.0204 90.0639 90.1060 90.1879 90.2067 90.2451 90.3349 90.4321 90.4678 90.5040 90.5556 90.6156 90.6772 90.7228 90.7637 90.7970 90.8606 90.9905 91.0246 91.0618 91.1478 91.1799 91.2125 91.2235 91.3900 91.4232 91.4871 91.5126 91.6917 91.7519 91.8100 91.8515 91.9320 91.9750 92.0550 92.0794 92.1468 92.1725 92.2764 92.3571 92.4118 92.4561 92.5431 92.5859 92.6789 92.7566 92.7983 92.8538 92.8926 92.9668 93.0435 93.1800 93.2496 93.2749 93.2887 93.4098 93.5271 93.5847 93.6030 93.6742 93.7567 93.8156 93.8229 93.8730 94.0247 94.0909 94.1295 94.1695 94.2187 94.2730 94.3026 94.3901 94.4868 94.5802 94.6816 94.7053 94.7399 94.8649 94.8992 94.9865 95.1108 95.1433 95.1947 95.3150 95.3737 95.3963 95.4817 95.5190 95.5487 95.6241 95.6345 95.7421 95.8192 95.8928 95.9536 96.0559 96.1153 96.1482 96.2361 96.3070 96.3546 96.4084 96.4792 96.5670 96.5902 96.7280 96.7652 96.8062 96.8716 96.9062 97.0557 97.1482 97.1592 97.2697 97.2776 97.3336 97.3675 97.4216 97.5107 97.5450 97.6255 97.7261 97.7790 97.8258 97.9301 98.0357 98.0683 98.1372 98.2651 98.2934 98.3395 98.3866 98.4664 98.5138 98.6218 98.6833 98.7295 98.7809 98.8472 98.8947 98.9781 99.0443 99.1176 99.1937 99.2395 99.3373 99.3677 99.3953 99.4931 99.5783 99.6537 99.7032 99.7886 99.8746 99.9198 99.9680 100.0425 100.1002 100.1572 100.1932 100.2158 100.3707 100.4106 100.5382 100.6424 100.6553 100.7256 100.8302 100.8954 100.9717 101.0254 101.0826 101.1678 101.2027 101.3000 101.3529 101.4319 101.5459 101.6903 101.7097 101.7233 101.7893 101.8109 101.8674 101.9097 102.0685 102.1387 102.2012 102.2636 102.2993 102.3926 102.4072 102.4813 102.5962 102.7692 102.7916 102.8541 102.9680 103.0162 103.0401 103.0716 103.1269 103.1669 103.2326 103.3329 103.3797 103.4399 103.5184 103.5947 103.7426 103.8456 103.9250 104.0549 104.1225 104.1294 104.2097 104.2873 104.3375 104.3539 104.5259 104.6546 104.6686 104.7777 104.8524 105.0181 105.0620 105.1509 105.2255 105.2908 105.3734 105.4044 105.5535 105.5852 105.6786 105.7677 105.8398 105.8840 106.0625 106.1265 106.2286 106.2630 106.3022 106.3987 106.4804 106.5330 106.6549 106.7305 106.7853 106.8876 106.9389 107.0173 107.0447 107.2046 107.2766 107.3059 107.3870 107.4857 107.6007 107.6295 107.7287 107.8134 107.9394 108.0151 108.0863 108.1826 108.2533 108.2624 108.3797 108.4974 108.6493 108.6967 108.7704 108.8228 108.9126 108.9321 109.0154 109.0690 109.1084 109.1670 109.1831 109.3236 109.3929 109.4400 109.5468 109.6321 109.7215 109.7783 109.8402 109.9313 109.9608 110.1097 110.2003 110.3306 110.4120 110.4672 110.4821 110.5894 110.6618 110.7242 110.7958 110.8991 111.0050 111.0250 111.2260 111.2625 111.3338 111.3885 111.4783 111.6023 111.6297 111.7175 111.7925 111.9139 111.9789 112.0488 112.1011 112.1395 112.3307 112.3723 112.3824 112.5740 112.7263 112.7927 112.8706 112.9129 113.0036 113.1842 113.2216 113.3084 113.3350 113.4732 113.5371 113.7243 113.8475 113.9352 114.0204 114.0585 114.2107 114.2677 114.3427 114.4232 114.5104 114.6709 114.7452 114.8171 115.0846 115.1057 115.1804 115.2820 115.3427 115.4621 115.6723 115.7565 115.8115 115.9461 116.0223 116.0443 116.1535 116.2515 116.3057 116.4448 116.6386 116.7844 116.8977 117.0042 117.1433 117.1963 117.2638 117.4410 117.5604 117.6731 117.8179 117.9324 117.9681 118.0836 118.2557 118.4883 118.6462 118.7645 118.9056 119.0227 119.0731 119.2232 119.3379 119.4870 119.6298 119.7108 119.7956 119.9249 120.1378 120.2021 120.3440 120.4666 120.6179 120.7751 121.0067 121.2186 121.2526 121.3887 121.7090 121.8149 122.0247 122.1632 122.2813 122.5405 122.5804 122.8879 122.9894 123.2613 123.3714 123.4402 123.5342 123.6948 123.8515 123.9881 124.0698 124.2138 124.4415 124.5355 124.5904 124.7541 124.9679 125.1658 125.2576 125.3724 125.6140 125.7772 126.0025 126.0550 126.1685 126.3386 126.4246 126.5795 126.6798 126.9392 127.0052 127.1468 127.2701 127.3442 127.5827 127.8776 127.9338 128.0327 128.4103 128.5635 128.6382 128.7875 128.9065 129.1656 129.2349 129.3268 129.4290 129.5823 129.6904 129.7454 129.8757 130.0366 130.3724 130.5256 130.8531 130.9849 131.1307 131.4457 131.6893 131.8540 132.1310 132.2481 132.5104 132.6650 132.9359 133.0069 133.1778 133.3871 133.5133 133.7654 133.8506 133.9447 134.0866 134.2461 134.2821 134.4353 134.5938 134.6284 134.8476 134.9424 135.0362 135.2937 135.4439 135.5495 135.6591 135.8866 136.0633 136.1985 136.2468 136.5492 136.6965 137.0294 137.0910 137.1835 137.3846 137.4342 137.5687 137.6091 137.7698 137.9386 138.0609 138.1137 138.3261 138.4545 138.5870 138.9134 138.9762 139.0625 139.1988 139.2833 139.5065 139.6127 139.7867 139.9470 140.0718 140.1644 140.3557 140.4353 140.6137 140.7400 140.7530 141.0674 141.1108 141.3153 141.3206 141.7350 141.8227 141.9874 142.0378 142.2497 142.3495 142.3937 142.5066 142.6217 142.8365 142.8747 142.9959 143.0469 143.1671 143.2439 143.3538 143.5224 143.6863 143.7794 143.8122 143.9164 143.9658 144.0823 144.2488 144.3025 144.3817 144.4646 144.4864 144.6117 144.6789 144.8906 144.9270 144.9462 145.0615 145.2155 145.3499 145.4016 145.4486 145.4557 145.5573 145.8070 145.8394 145.9166 145.9912 146.1514 146.2556 146.3566 146.6016 146.6186 146.8103 146.8450 146.8685 146.9216 147.0478 147.1825 147.1930 147.3801 147.4030 147.4649 147.5750 147.8163 147.9057 147.9554 148.0446 148.1116 148.1275 148.1897 148.2636 148.3519 148.4239 148.5062 148.5352 148.6770 148.6959 148.8549 148.9237 149.0462 149.1409 149.2422 149.3069 149.4042 149.4802 149.6197 149.7542 149.8021 149.8473 149.9100 150.0563 150.2041 150.2644 150.3294 150.4192 150.5301 150.5920 150.8936 150.9458 151.1264 151.2843 151.3414 151.4147 151.4768 151.7399 151.8698 151.9753 152.0754 152.1406 152.1957 152.4389 152.4660 152.5424 152.6214 152.6792 152.8266 152.8643 152.9341 153.0213 153.0618 153.1693 153.2427 153.4765 153.5718 153.6718 153.7309 153.8911 153.9446 153.9611 154.0623 154.0926 154.1751 154.3190 154.3920 154.4738 154.5658 154.6094 154.7701 154.8426 154.9362 154.9440 155.1315 155.3226 155.4427 155.5390 155.5662 155.6850 155.7550 155.9245 155.9518 156.0091 156.0597 156.2355 156.3192 156.3537 156.3929 156.4869 156.5176 156.5760 156.6809 156.7706 156.8142 156.8425 156.8846 157.0037 157.0892 157.1775 157.2515 157.3261 157.4298 157.4546 157.5543 157.6279 157.7094 157.8292 157.8849 158.0181 158.0894 158.1171 158.1320 158.2347 158.2564 158.3405 158.3882 158.5464 158.6319 158.7340 158.7900 158.8235 159.0030 159.0461 159.1016 159.1879 159.3154 159.4264 159.4734 159.5737 159.6406 159.6905 159.7807 159.8129 159.9299 159.9976 160.0924 160.1650 160.2419 160.2889 160.3732 160.4304 160.5220 160.6128 160.7405 160.7944 160.9003 160.9597 161.0539 161.1155 161.1664 161.3186 161.4071 161.4395 161.5258 161.6265 161.6501 161.8008 161.8595 161.9041 161.9474 162.0242 162.1430 162.2342 162.3364 162.4485 162.5313 162.6367 162.6625 162.7454 162.8697 162.9019 162.9745 163.0272 163.1002 163.1222 163.1585 163.2244 163.3260 163.3659 163.4747 163.4923 163.5262 163.6816 163.7012 163.7319 163.7934 163.9193 164.0151 164.0904 164.1455 164.1859 164.2346 164.2690 164.3294 164.3477 164.3709 164.4267 164.4824 164.6420 164.6890 164.7372 164.7870 164.8986 164.9267 164.9484 164.9779 165.0661 165.1001 165.1503 165.2026 165.2989 165.3345 165.3815 165.4075 165.4866 165.4968 165.6115 165.6678 165.7844 165.8785 165.9339 166.0083 166.0954 166.1195 166.1695 166.1980 166.2570 166.3145 166.3512 166.3755 166.4620 166.5089 166.5548 166.5846 166.6537 166.6840 166.7711 166.8565 166.9580 166.9691 167.0252 167.1570 167.2307 167.3155 167.3347 167.3760 167.4289 167.5124 167.5469 167.5974 167.6331 167.6628 167.6683 167.7375 167.7669 167.8366 167.9005 167.9465 168.0042 168.0511 168.2028 168.2673 168.3023 168.3549 168.4079 168.4306 168.4739 168.5099 168.5498 168.6133 168.6684 168.7119 168.7376 168.7778 168.8257 168.8732 168.9472 168.9619 168.9826 169.0711 169.1443 169.1803 169.2380 169.3289 169.3626 169.3802 169.4477 169.5278 169.5582 169.6189 169.6472 169.7002 169.7575 169.8123 169.8482 169.9135 169.9378 170.0157 170.0609 170.1532 170.2091 170.2367 170.2706 170.2917 170.3671 170.4977 170.5296 170.5859 170.6023 170.6894 170.7357 170.7865 170.8302 170.8470 170.9140 170.9989 171.0173 171.0702 171.1596 171.1610 171.2169 171.2241 171.2807 171.3462 171.3738 171.4446 171.5102 171.5486 171.5910 171.6658 171.7311 171.8171 171.8465 171.8890 171.9885 172.0011 172.0959 172.1601 172.2073 172.2395 172.3218 172.3736 172.4115 172.4714 172.5177 172.5629 172.5994 172.6663 172.7597 172.7795 172.8369 172.9412 172.9867 173.0938 173.1733 173.2351 173.2665 173.2956 173.3294 173.3398 173.4275 173.5429 173.5998 173.6243 173.6699 173.7380 173.8141 173.8902 173.9391 173.9664 174.0283 174.0977 174.1176 174.1390 174.2001 174.2697 174.3616 174.3651 174.5162 174.5743 174.6216 174.6507 174.7075 174.7381 174.7504 174.8201 174.8683 174.8853 174.9811 175.0577 175.1488 175.1599 175.2424 175.2685 175.3774 175.4221 175.4551 175.4909 175.6090 175.6486 175.7210 175.7252 175.8178 175.8815 175.9414 175.9764 176.0770 176.1150 176.1806 176.2186 176.2536 176.3273 176.3611 176.4304 176.4655 176.5674 176.6111 176.6210 176.6715 176.7586 176.8507 176.8822 176.9215 176.9849 177.0920 177.1089 177.1394 177.1896 177.2268 177.2523 177.3211 177.4009 177.4717 177.5375 177.5797 177.6928 177.7598 177.8290 177.8379 177.9192 177.9926 178.0248 178.0512 178.1798 178.2346 178.3054 178.3163 178.4398 178.5029 178.5059 178.5678 178.6232 178.7327 178.7958 178.8607 178.8982 178.9418 178.9887 179.0343 179.1301 179.1692 179.1981 179.2257 179.2818 179.3041 179.3425 179.4441 179.4881 179.5727 179.6783 179.7702 179.7818 179.8310 179.9320 179.9653 180.0523 180.0916 180.1907 180.2263 180.2854 180.3176 180.4422 180.5785 180.5847 180.6223 180.6731 180.6881 180.8017 180.9096 180.9223 180.9645 181.0754 181.0851 181.1452 181.1711 181.2017 181.2314 181.3519 181.4232 181.4695 181.5321 181.6008 181.6453 181.7139 181.7259 181.8330 181.8783 181.9329 181.9782 182.0460 182.1741 182.1933 182.2631 182.2838 182.3555 182.4178 182.4789 182.5698 182.5938 182.6828 182.7150 182.7930 182.8068 182.8767 182.9769 183.0401 183.0782 183.0982 183.2395 183.2667 183.3086 183.3932 183.4809 183.5384 183.5750 183.6166 183.6470 183.7097 183.7330 183.7977 183.8971 183.9078 184.0247 184.0592 184.0978 184.2136 184.2430 184.3120 184.3282 184.3455 184.4478 184.4855 184.5354 184.6212 184.6399 184.6729 184.7334 184.7750 184.8121 184.8829 184.9294 184.9891 185.0271 185.0731 185.1022 185.1970 185.2644 185.3294 185.3716 185.3787 185.4681 185.5089 185.5297 185.6534 185.6787 185.7385 185.8325 185.8635 185.9140 185.9692 186.0533 186.0870 186.1355 186.2002 186.2640 186.3411 186.3972 186.4372 186.5033 186.5495 186.6434 186.6893 186.7390 186.8152 186.8645 186.9168 187.0012 187.0265 187.0955 187.1975 187.2567 187.3566 187.3723 187.4475 187.4996 187.5680 187.6443 187.8042 187.8155 187.8633 187.8735 187.9921 188.0377 188.1599 188.1956 188.2718 188.3423 188.3811 188.4215 188.6071 188.6793 188.6973 188.7968 188.8987 188.9370 188.9446 189.1230 189.1586 189.2242 189.3100 189.3833 189.4189 189.4580 189.5762 189.6203 189.6931 189.7203 189.8635 189.9022 189.9712 190.0948 190.1439 190.2345 190.3257 190.3559 190.4159 190.4953 190.6105 190.7038 190.7191 190.8104 190.8668 191.0158 191.0746 191.1122 191.1801 191.2235 191.2601 191.4019 191.4656 191.5523 191.6150 191.7525 191.7882 191.8306 191.9626 191.9652 192.0333 192.0878 192.1761 192.2080 192.2763 192.4229 192.4613 192.4954 192.5284 192.6108 192.6481 192.7666 192.9048 193.0404 193.1116 193.2570 193.2939 193.3174 193.4086 193.5214 193.5478 193.6102 193.6415 193.7567 193.8834 193.9232 193.9678 194.0725 194.1365 194.1970 194.3662 194.3896 194.4290 194.5417 194.5813 194.7496 194.7665 194.8052 194.8596 194.9380 195.0898 195.1480 195.1834 195.2323 195.3940 195.4456 195.5129 195.6067 195.6680 195.7218 195.7883 195.8449 195.8807 196.0984 196.1661 196.2705 196.2975 196.3420 196.4716 196.5910 196.6236 196.7057 196.7302 196.7779 196.8335 196.8628 196.9689 197.1172 197.1724 197.2328 197.2601 197.3658 197.3913 197.4688 197.5322 197.6003 197.7135 197.7465 197.9240 197.9665 198.0820 198.1687 198.2554 198.3279 198.4451 198.5364 198.6920 198.7948 198.8220 198.9031 199.0598 199.1270 199.2095 199.3396 199.4206 199.4621 199.5922 199.7298 199.8559 199.9126 199.9347 199.9648 200.1529 200.2389 200.3148 200.3623 200.4556 200.5476 200.6552 200.7587 200.9326 200.9791 201.0462 201.1346 201.2476 201.3149 201.4959 201.5573 201.7981 201.8308 201.9392 202.1584 202.2368 202.3247 202.3902 202.4570 202.6359 202.6757 202.7805 202.9984 203.1163 203.1718 203.2892 203.4267 203.4499 203.5937 203.6731 203.8755 204.0784 204.1201 204.1620 204.1935 204.3477 204.4358 204.5776 204.6179 204.7248 204.8090 204.8840 204.9353 205.0012 205.1170 205.1657 205.2644 205.3230 205.4234 205.4828 205.6606 205.7163 205.8140 205.8806 205.9952 206.0997 206.1262 206.1856 206.2576 206.3194 206.4818 206.5527 206.6459 206.6783 206.8093 206.8750 207.0215 207.0907 207.1499 207.2613 207.3799 207.4660 207.5183 207.6807 207.7183 207.8745 207.8977 207.9583 207.9746 208.0705 208.1082 208.1966 208.2495 208.3440 208.4308 208.4825 208.5888 208.6630 208.7473 208.8202 208.9352 208.9802 209.0188 209.0578 209.1187 209.1385 209.2324 209.3156 209.3796 209.4134 209.5140 209.6314 209.6377 209.6720 209.7500 209.8339 209.8431 209.9366 210.0601 210.1602 210.2335 210.2713 210.3720 210.3982 210.4526 210.5340 210.5973 210.6555 210.7213 210.8464 210.9052 210.9575 211.0618 211.2127 211.3125 211.3502 211.3731 211.4815 211.5210 211.6061 211.6316 211.6756 211.7821 211.8368 211.9180 212.0231 212.0516 212.0912 212.2725 212.3536 212.4336 212.5014 212.5712 212.5994 212.6712 212.7497 212.9058 213.0620 213.1419 213.2666 213.3077 213.4215 213.5021 213.5383 213.6168 213.7211 213.8371 213.9229 213.9783 214.1026 214.1627 214.2105 214.2950 214.4162 214.4793 214.5658 214.5947 214.6692 214.7014 214.7784 214.8317 214.9059 214.9185 215.0581 215.1274 215.2398 215.3302 215.4517 215.4628 215.5574 215.6387 215.7015 215.7944 215.9463 215.9973 216.0170 216.1812 216.2038 216.2943 216.3714 216.4203 216.5040 216.5653 216.6773 216.8504 216.8658 216.9376 217.0330 217.0499 217.1229 217.1737 217.2710 217.3331 217.3809 217.5209 217.5305 217.6339 217.7050 217.8319 217.9321 218.0211 218.0468 218.0852 218.1685 218.2757 218.3615 218.5213 218.5580 218.6029 218.6395 218.6712 218.7870 218.9055 218.9513 219.0684 219.1286 219.1847 219.2128 219.3473 219.3790 219.4275 219.5586 219.6353 219.6685 219.8562 219.9577 219.9769 220.1044 220.2088 220.2627 220.2749 220.2980 220.4328 220.4502 220.5051 220.5575 220.6531 220.7842 220.7987 220.9531 221.0110 221.1005 221.1290 221.1931 221.2391 221.2983 221.3338 221.4252 221.4967 221.6585 221.6640 221.7778 221.8246 221.8718 221.9656 222.0333 222.1080 222.1200 222.1543 222.3073 222.3334 222.4161 222.4635 222.5830 222.6034 222.6716 222.7394 222.8746 222.9557 222.9952 223.0715 223.0881 223.1920 223.2641 223.3736 223.4303 223.4510 223.4855 223.5633 223.6365 223.7367 223.8131 223.9008 223.9567 224.0908 224.1235 224.2067 224.2359 224.4107 224.4594 224.4844 224.5976 224.6593 224.6750 224.7840 224.8017 224.9231 224.9951 225.0565 225.1433 225.1966 225.2195 225.3404 225.3793 225.4447 225.5126 225.6509 225.6854 225.7718 225.8398 225.9142 225.9445 226.0284 226.0655 226.2047 226.2238 226.2762 226.2878 226.3688 226.5002 226.5632 226.6425 226.6998 226.8247 226.9087 227.0130 227.1088 227.1448 227.2619 227.3139 227.3330 227.4480 227.5005 227.5594 227.7339 227.7596 227.8017 227.8542 227.9413 228.0422 228.0924 228.1673 228.2014 228.2472 228.3197 228.3471 228.4455 228.5080 228.5797 228.6078 228.7333 228.7528 228.7834 228.8328 228.9296 229.0257 229.1041 229.1281 229.2304 229.3409 229.3833 229.4567 229.5089 229.5445 229.6035 229.7112 229.7642 229.7821 229.8275 229.9005 229.9053 230.0038 230.0863 230.1181 230.1750 230.2878 230.3679 230.4917 230.5765 230.6115 230.7045 230.7191 230.7441 230.9136 230.9683 231.0355 231.0701 231.1676 231.1817 231.2644 231.3281 231.3893 231.4306 231.5300 231.6856 231.7046 231.7495 231.8036 231.9321 231.9444 232.0132 232.0733 232.1092 232.2285 232.3001 232.3499 232.3968 232.4856 232.5259 232.5678 232.6283 232.7040 232.7502 232.8558 232.9647 232.9838 233.0816 233.1699 233.1869 233.3227 233.3567 233.3840 233.4986 233.5634 233.6249 233.6887 233.7497 233.7809 233.8123 233.8931 233.9858 234.0412 234.1042 234.1925 234.2301 234.2929 234.3989 234.4496 234.4857 234.5566 234.6149 234.6344 234.7060 234.7473 234.8499 234.9991 235.0651 235.0880 235.1180 235.1954 235.3035 235.3343 235.3995 235.4460 235.5565 235.6350 235.6608 235.7027 235.8379 235.8803 235.9039 235.9723 236.0107 236.1423 236.1842 236.2370 236.2757 236.3444 236.4353 236.5133 236.5933 236.6399 236.7614 236.8146 236.9137 236.9892 237.1168 237.1802 237.2055 237.3073 237.4163 237.5064 237.6066 237.6601 237.6986 237.7623 237.8323 237.8610 237.9514 238.0429 238.1048 238.1421 238.2498 238.3632 238.3706 238.4282 238.6183 238.7444 238.8192 238.8623 238.9653 238.9965 239.1875 239.2192 239.2963 239.3738 239.4303 239.4774 239.6360 239.7591 239.8218 239.8519 239.9225 239.9746 240.0641 240.1452 240.1989 240.2648 240.3392 240.4983 240.5314 240.5736 240.6116 240.7207 240.8176 240.9053 240.9444 241.0552 241.1627 241.2814 241.4230 241.4316 241.6193 241.6980 241.7315 241.8201 241.9786 242.0798 242.1064 242.2213 242.3075 242.3284 242.3838 242.5865 242.6720 242.7934 242.8937 242.9479 243.0880 243.2724 243.3789 243.4193 243.5350 243.6406 243.7576 243.8774 243.9678 244.0358 244.0724 244.1259 244.2496 244.3621 244.4520 244.5296 244.6450 244.7254 244.7943 244.8270 244.8573 244.8875 245.0773 245.1971 245.2365 245.3165 245.3879 245.5158 245.5486 245.7318 245.8140 245.9146 246.0142 246.1246 246.1495 246.3204 246.4362 246.4842 246.6413 246.7010 246.8318 246.8526 247.0036 247.0920 247.1699 247.2528 247.3047 247.3939 247.4667 247.5979 247.6308 247.7359 247.7994 247.8426 247.9736 247.9838 248.2895 248.3946 248.5515 248.5804 248.6532 248.7141 249.0001 249.0460 249.1323 249.2145 249.3446 249.4009 249.6007 249.6957 249.7113 249.8390 249.8999 250.0089 250.1939 250.2272 250.3468 250.4301 250.4993 250.6279 250.6770 250.7410 250.8251 250.8951 250.9506 251.0039 251.0317 251.1821 251.3718 251.3914 251.5941 251.6681 251.7931 251.9034 251.9874 252.1133 252.2124 252.3322 252.4675 252.6245 252.7004 252.8766 253.0742 253.2486 253.2736 253.4262 253.6186 253.9209 253.9622 254.0126 254.0857 254.2743 254.3711 254.5940 254.8423 254.8522 254.9486 255.1922 255.2430 255.4150 255.5410 255.6699 255.8458 255.9516 256.2116 256.4844 256.6460 256.9815 257.0969 257.2496 257.6020 257.7581 257.9188 258.3216 258.4065 258.5798 258.9044 258.9757 259.1828 259.6118 259.6248 259.6722 260.3700 260.4306 260.5245 260.7171 261.0185 261.1808 261.5068 261.7080 261.8242 261.9173 262.0618 262.0929 262.2169 262.3360 262.5584 262.5628 262.9530 263.1504 263.2296 263.4269 263.5597 263.6316 263.9811 264.1804 264.4629 264.8135 264.8663 265.0786 265.4716 265.6673 265.8274 266.5732 266.6477 266.7642 267.0367 267.1028 267.3656 267.4141 267.5574 267.8669 267.9462 268.0961 268.1653 268.2414 268.3806 268.4362 268.5078 268.5540 268.6762 268.7966 269.0830 269.1957 269.3246 269.6311 269.7297 269.7898 269.8450 269.8662 269.9286 269.9608 270.1250 270.2394 270.5110 270.5861 270.6978 270.8318 270.9042 270.9689 271.0911 271.2354 271.3225 271.4615 271.5209 271.5354 271.5774 271.6121 271.6665 271.8825 272.0057 272.1166 272.1457 272.2296 272.3527 272.5281 272.5926 272.6776 272.8166 272.9140 273.0272 273.1382 273.1801 273.4177 273.5746 273.6449 273.7316 273.9725 273.9997 274.1207 274.1743 274.2248 274.3092 274.3874 274.5154 274.6443 274.6928 274.7820 274.8098 274.9541 275.1267 275.2234 275.2666 275.4104 275.5272 275.8356 275.9980 276.0302 276.1649 276.3118 276.4764 276.6386 276.7988 276.8991 277.0069 277.1312 277.2597 277.4764 277.6460 277.7123 277.8471 278.0434 278.1796 278.2691 278.3487 278.6951 278.7607 278.9599 279.0122 279.0618 279.2342 279.3388 279.4952 279.6235 279.7668 279.8001 279.9922 280.2472 280.3600 280.5377 280.7667 280.8873 281.1109 281.3004 281.4200 281.7303 281.8212 281.9312 282.0934 282.2367 282.3580 282.4358 282.7689 282.8634 283.0248 283.1350 283.2304 283.2882 283.3345 283.3790 283.5210 283.5851 283.6675 283.7558 283.8851 283.9999 284.3285 284.4482 284.5467 284.8153 285.3112 285.4077 285.5487 285.7316 285.9060 285.9849 286.0272 286.3221 286.3657 286.6608 286.8410 286.9756 287.3369 287.4362 287.5248 287.6428 287.7439 288.5181 288.6799 289.0257 289.3040 289.4977 290.0435 290.3192 290.9284 291.2604 291.6310 292.1966 292.3776 292.6225 292.8384 293.1218 293.5099 294.2860 294.5044 294.7362 294.9045 295.0379 295.2713 295.5717 296.0305 296.1204 296.2398 296.4722 296.6412 296.7078 296.8017 300.1134 300.1717 306.0202 308.5243 309.2555 312.2675 312.4992 314.2392 316.3686 318.0038 318.1934 319.6417 320.2677 322.5257 324.1247 324.8706 326.4798 327.0834 329.8675 331.1410 333.5426 334.7876 336.1193 336.6264 338.0509 338.4910 339.0901 339.3745 339.7729 340.6441 341.0469 341.5558 342.5721 342.7349 343.0650 343.2723 344.2901 345.1584 346.2387 346.6013 348.4392 349.0022 350.0109 350.4892 352.8672 353.5543 353.9863 355.2334 355.4289 355.7902 356.5555 357.7236 358.2610 358.8412 359.1046 359.4011 359.7673 360.3636 361.6247 362.8409 363.1893 363.3471 364.2240 364.3969 365.1192 365.6496 365.7149 366.6709 366.9351 367.0931 367.2782 368.0144 368.4765 370.2080 391.3997 398.0319 405.4267 415.5051 423.8342 424.4044 433.2136 435.7756 436.0733 438.0805 439.1441 518.6545 522.6458 525.5788 588.5839 768.4273 770.2339 771.5680 777.7577 778.7106 779.0436 780.3110 781.0175 781.1784 781.2776 781.7810 784.8667 785.5899 786.1781 787.5808 787.6639 787.9434 788.3266 788.7877 789.2030 789.5875 791.0884 792.6565 792.8527 793.4693 793.7863 793.8796 794.2472 794.6126 794.8043 794.9332 795.2308 795.4532 796.6393 797.4832 797.7341 798.1267 798.2252 798.9711 800.0811 800.5421 800.8404 801.3229 982.7738 1047.4498 1156.0486 1242.4700 1307.8729 1320.4470 1799.2562 1951.9836 3208.9828 4008.4197 4009.6879 4011.2347 4017.7103 4018.1021 4018.7703 4019.5043 4019.9127 4020.4270 4020.7817 4021.8247 4022.6928 4023.6254 4025.1255 4026.0236 4026.3034 4026.3997 4026.7925 4028.1231 4028.1875 4028.5902 4029.2284 4030.0236 4030.1196 4030.8891 4031.6550 4032.2351 4032.6760 4033.3081 4033.6454 4033.7586 4033.8201 4034.1745 4035.9412 4036.4240 4037.4352 4037.5252 4037.8312 4038.2537 4038.5567 4038.7479 4040.1711 4040.6122 5382.0215 6898.2573 10251.4400 10432.9027 20202.0634</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">0.635401 -0.015305 -0.135745 0.051905 0.189584 -0.068483 -0.045754 -0.078642 -0.047412 0.004653 0.006714 0.001650 0.018981 -0.037706 -0.480231 0.160142 -0.023706 -0.019262 0.001219 -0.052153 0.019943 -0.029838 -0.107661 -0.122903 -0.110317 -0.102406 0.008162 0.019095 0.028378 0.042914 0.016390 0.034422 0.046253 0.023600 0.044789 0.033129 0.026323 0.051917 0.025988 0.042388 0.036843 -0.624996 0.012106 -0.290208 0.131099 0.146736 0.092463 0.010628 -0.103621 0.053386 0.007084 0.037964 -0.143395 -0.293488 0.083218 2.188084 -0.283866 0.024105 -0.304244 0.062931 -0.265020 0.070391 -0.354346 -0.103497 0.068510 -0.208077 0.083169 0.042291 -0.292092 -0.278834 0.079471 0.057670 0.292865 -0.096864 -0.169379 0.098314 -0.144461 0.092576 -0.156561 0.096253 -0.050613 0.098867 0.063929 -0.085729 0.285845 0.065802 0.061775 -0.166427 0.103866 -0.138720 -0.187176 0.108639 0.098865 -0.014375 0.008947 -0.158085 0.029929 0.031029 0.032010</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">0.113772 0.059966 -0.244004 -0.067880 0.102758 0.113499 -0.037965 -0.051016 0.106900 -0.053678 -0.045142 -0.034391 -0.040364 -0.522909 0.270975 -0.065723 -0.072239 -0.077313 -0.077721 -0.080464 -0.078917 0.233154 0.233154 0.233167 0.231742 0.240428 -0.073789 -0.047509 -0.049274 -0.045643 -0.041112 -0.044215 -0.045804 -0.053918 -0.045206 -0.047084 -0.050453 -0.043825 -0.050635 -0.047387 -0.047075 0.475395 -0.031127 0.650702 -0.123509 -0.130342 -0.122264 -0.012445 0.249907 -0.045596 -0.048854 -0.043276 -0.106069 0.110695 -0.025841 -0.447889 0.074202 -0.036642 0.075449 -0.034287 0.084898 -0.033838 0.081533 -0.159509 -0.029740 0.096030 -0.030893 -0.032647 0.083075 0.085379 -0.033067 -0.042821 -0.164856 0.049847 0.054123 -0.051370 0.055352 -0.051614 0.064422 -0.047707 0.059598 -0.039665 -0.040943 0.057781 -0.150677 -0.053766 0.046588 0.060231 -0.049694 0.060340 0.060678 -0.050036 -0.049410 -0.021517 -0.025461 0.229165 -0.052256 -0.053761 -0.048858</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">16.3646 6.0153 6.1357 5.9481 5.8104 6.0685 1.0458 1.0786 6.0474 0.9953 0.9933 0.9984 0.9810 6.0377 8.4802 5.8399 6.0237 6.0193 5.9988 6.0522 5.9801 6.0298 6.1077 6.1229 6.1103 6.1024 0.9918 0.9809 0.9716 0.9571 0.9836 0.9656 0.9537 0.9764 0.9552 0.9669 0.9737 0.9481 0.9740 0.9576 0.9632 15.6250 0.9879 7.2902 0.8689 0.8533 5.9075 0.9894 6.1036 0.9466 0.9929 0.9620 6.1434 6.2935 0.9168 23.8119 6.2839 0.9759 6.3042 0.9371 6.2650 0.9296 6.3543 6.1035 0.9315 6.2081 0.9168 0.9577 6.2921 6.2788 0.9205 0.9423 5.7071 6.0969 6.1694 0.9017 6.1445 0.9074 6.1566 0.9037 6.0506 0.9011 0.9361 6.0857 5.7142 0.9342 5.9382 6.1664 0.8961 6.1387 6.1872 0.8914 0.9011 1.0144 0.9911 6.1581 0.9701 0.9690 0.9680</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">0.6354 -0.0153 -0.1357 0.0519 0.1896 -0.0685 -0.0458 -0.0786 -0.0474 0.0047 0.0067 0.0016 0.0190 -0.0377 -0.4802 0.1601 -0.0237 -0.0193 0.0012 -0.0522 0.0199 -0.0298 -0.1077 -0.1229 -0.1103 -0.1024 0.0082 0.0191 0.0284 0.0429 0.0164 0.0344 0.0463 0.0236 0.0448 0.0331 0.0263 0.0519 0.0260 0.0424 0.0368 -0.6250 0.0121 -0.2902 0.1311 0.1467 0.0925 0.0106 -0.1036 0.0534 0.0071 0.0380 -0.1434 -0.2935 0.0832 2.1881 -0.2839 0.0241 -0.3042 0.0629 -0.2650 0.0704 -0.3543 -0.1035 0.0685 -0.2081 0.0832 0.0423 -0.2921 -0.2788 0.0795 0.0577 0.2929 -0.0969 -0.1694 0.0983 -0.1445 0.0926 -0.1566 0.0963 -0.0506 0.0989 0.0639 -0.0857 0.2858 0.0658 0.0618 -0.1664 0.1039 -0.1387 -0.1872 0.1086 0.0989 -0.0144 0.0089 -0.1581 0.0299 0.0310 0.0320</array>
                     <array dataType="xsd:double" dictRef="o:va" size="99">3.0998 3.8023 3.5038 3.6685 3.6664 3.8429 0.9996 1.0451 3.7989 1.0029 1.0003 1.0028 1.0041 3.7877 1.9693 2.7225 3.2318 3.3791 3.3931 3.4590 3.1226 3.8084 3.8663 3.8688 3.8677 3.8357 0.9963 0.9763 1.0053 0.9965 1.0130 0.9914 0.9984 1.0102 0.9967 0.9993 1.0043 1.0033 1.0097 1.0017 0.9936 4.4266 1.0388 3.1801 1.0131 1.0191 3.9028 1.0002 3.8811 0.9950 1.0173 1.0074 3.3703 3.8058 1.0058 1.9227 3.7679 1.0675 3.8186 1.0295 3.8771 1.0165 3.7838 3.4727 1.0399 3.7964 1.0159 1.0653 3.7976 3.8498 1.0160 1.0296 3.3349 3.5959 3.7813 0.9798 3.7605 0.9858 3.6969 0.9761 3.5571 0.9641 1.0119 3.6041 3.2923 1.0047 3.5054 3.7738 0.9793 3.7766 3.7604 0.9741 0.9829 0.9955 0.9872 3.8988 1.0041 1.0057 1.0054</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="99">3.0998 3.8023 3.5038 3.6685 3.6664 3.8429 0.9996 1.0451 3.7989 1.0029 1.0003 1.0028 1.0041 3.7877 1.9693 2.7225 3.2318 3.3791 3.3931 3.4590 3.1226 3.8084 3.8663 3.8688 3.8677 3.8357 0.9963 0.9763 1.0053 0.9965 1.0130 0.9914 0.9984 1.0102 0.9967 0.9993 1.0043 1.0033 1.0097 1.0017 0.9936 4.4266 1.0388 3.1801 1.0131 1.0191 3.9028 1.0002 3.8811 0.9950 1.0173 1.0074 3.3703 3.8058 1.0058 1.9227 3.7679 1.0675 3.8186 1.0295 3.8771 1.0165 3.7838 3.4727 1.0399 3.7964 1.0159 1.0653 3.7976 3.8498 1.0160 1.0296 3.3349 3.5959 3.7813 0.9798 3.7605 0.9858 3.6969 0.9761 3.5571 0.9641 1.0119 3.6041 3.2923 1.0047 3.5054 3.7738 0.9793 3.7766 3.7604 0.9741 0.9829 0.9955 0.9872 3.8988 1.0041 1.0057 1.0054</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="116">0.5835 0.1371 0.1745 1.4490 0.1100 0.2995 0.9844 0.8913 0.8909 0.9383 0.8780 1.0084 0.9066 0.9583 0.9557 0.9170 0.9361 0.9542 0.9265 0.9844 0.9846 0.9714 0.9828 1.8449 0.7975 1.0520 0.9359 1.1675 0.9034 1.1392 0.9874 1.1998 0.9553 1.1193 1.0102 0.9874 0.9697 0.9475 0.9463 0.9788 0.9553 0.9699 0.9722 0.9762 0.9680 0.9636 0.9801 0.9691 0.9643 0.9721 0.9549 0.1237 0.1418 0.8129 0.9884 0.7388 0.9681 0.9606 0.8735 0.9575 1.0027 0.9313 0.9581 0.9729 0.9658 1.3452 0.1488 -0.1346 1.1047 0.9871 0.1933 1.2588 0.1740 0.2287 0.2511 0.2375 0.1604 1.0278 1.3415 1.3280 1.0140 1.3302 0.9982 1.3202 1.3501 0.9844 1.2503 1.0069 1.0294 1.3258 0.9934 0.9691 1.1652 1.1338 1.3453 0.9645 1.3455 0.9698 1.3088 0.9662 1.2836 0.9470 0.9644 1.1855 1.3120 1.1876 0.9292 1.3145 0.9576 1.3356 1.3403 0.9678 0.9613 0.9789 0.9769 0.9706</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="116">0 2 0 13 0 14 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 15 16 15 20 16 17 16 21 17 18 17 22 18 19 18 23 19 20 19 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 60 55 62 55 63 55 65 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">-0.336873556</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3510.621462337404</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-108.34169 105.82777 -2.51392 6.68779 -6.71410 -0.02630 -167.61398 169.32573 1.71174</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.04147</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.73081</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
