<?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">7s6p5d1f 7s4p1d 4s1p 7s4p1d 7s4p1d 14s9p5d1f 10s7p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">6s3p2d1f 3s2p1d 2s1p 3s2p1d 3s2p1d 5s3p2d1f 4s3p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="108">1 2 2 2 2 2 2 3 3 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 3 5 3 3 2 3 2 3 3 3 2 2 3 6 2 3 2 3 2 3 2 2 3 2 3 3 2 2 3 7 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 2 3 3 2 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>
               <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">
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                        y3="8.153319"
                        z3="3.700487"/>
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                        y3="7.39576"
                        z3="3.141586"/>
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                        x3="13.835584"
                        y3="7.465168"
                        z3="1.951436"/>
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                        x3="14.954542"
                        y3="6.025945"
                        z3="3.789089"/>
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                        x3="13.419011"
                        y3="6.200746"
                        z3="1.192775"/>
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                        id="a6"
                        x3="13.432541"
                        y3="4.966978"
                        z3="2.101204"/>
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                        x3="14.764709"
                        y3="4.843301"
                        z3="2.836051"/>
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                        id="a8"
                        x3="13.226803"
                        y3="4.066776"
                        z3="1.497599"/>
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                        id="a9"
                        x3="12.621331"
                        y3="5.055143"
                        z3="2.843188"/>
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                        y3="4.787052"
                        z3="2.103922"/>
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                        z3="4.621786"/>
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                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a65" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a69" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a65" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a71 a85" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a81" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a77 a79" 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 a85" order="S"/>
                  <bond atomRefs2="a84 a91" 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 a91" order="S"/>
                  <bond atomRefs2="a90 a93" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a96 a97" order="S"/>
                  <bond atomRefs2="a96 a98" order="S"/>
                  <bond atomRefs2="a96 a99" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a105 a106" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
                  <bond atomRefs2="a105 a107" order="S"/>
               </bondArray>
               <formula concise="C46H57IrFeNOP">
                  <atomArray count="46 57 1 1 1 1 1" elementType="C H Ir Fe N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">861.5340610000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H32O.C19H19NP.C5H5.Fe.Ir.H/c1-7-8-10-19-11-9-12-20(13-19)22(23)21-17(5)15(3)14(2)16(4)18(21)6;1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;;;/h13,19H,7-12H2,1-6H3;2-15H,20H2,1H3;1-5H;;;/rC46H57FeIrNOP/c1-8-9-17-30-18-16-23-44(43(50)33-27(5)25(3)24(2)26(4)28(33)6)42(30)48(44)49-29(7)45-40-39-41-46(45,47(39,40,41,45)34-35(47)37(47)38(47)36(34)47)51(48,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-15,19-22,29-30,34-42,48H,8-9,16-18,23,49H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:105,24,23,25,22,26,102,99,7,96,6,4,3,19,18,20,17,21,5,2,16,14,15;48,77,90,75,79,88,91,65,74,81,87,84,53,62,46,73,85,52,63,43,71;56,58,68,60,69;55;1;42/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;;/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;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;1.3,2.3,3.3,4.3,5.3;;;/rA:108nIrCCCCCCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s4s6;s6;s6;s7;s7;s4;s4;s2;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;s1;s43;s43;s43;s46;s46;s48;s48;s48;s46;s52;s53;s52s53;s55;s56;s55s56;s58;s55s58;s60;s55;s52s55s62;s62;s53s55s62;s65;;s55s56s67;s55s60s68;s69;s1s63;;s71;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s71s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s3;s5;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:12.7501,8.1533,3.7005;14.6915,7.3958,3.1416;13.8356,7.4652,1.9514;14.9545,6.0259,3.7891;13.419,6.2007,1.1928;13.4325,4.967,2.1012;14.7647,4.8433,2.8361;13.2268,4.0668,1.4976;12.6213,5.0551,2.8432;15.587,4.7871,2.1039;14.7973,3.9045,3.4149;14.2568,5.8777,4.6218;15.9542,5.9967,4.2416;15.7542,8.4426,3.1405;15.7059,9.4361,2.4166;16.9663,8.3066,4.0489;17.9553,7.3446,3.7713;19.0416,7.1974,4.6529;19.1432,8.0223,5.7934;18.227,9.0735,5.9823;17.1336,9.2161,5.1047;17.8714,6.5014,2.5156;20.106,6.1502,4.3969;20.2594,7.7736,6.7877;18.3777,10.062,7.12;16.1562,10.3497,5.3071;16.9807,6.7418,1.9223;17.8425,5.4247,2.7427;18.7491,6.6777,1.8731;15.9156,10.503,6.3681;15.2167,10.1722,4.7742;16.5799,11.2964,4.9303;17.6451,9.8636,7.9226;18.1973,11.0896,6.7714;19.379,10.0388,7.5663;20.5056,6.7047,6.8483;19.9858,8.1024,7.7987;21.1848,8.3051,6.504;20.0629,5.7571,3.3744;19.9947,5.2934,5.0839;21.116,6.5583,4.5539;12.4371,8.1776,2.0928;10.647,8.6371,3.9136;10.3011,8.8471,2.9788;10.5132,9.4993,4.4447;9.7704,7.6002,4.5079;8.7215,7.9023,4.3456;9.9954,6.2453,3.8433;9.874,6.3223,2.7511;11.016,5.8943,4.0537;9.2664,5.5156,4.2273;9.9804,7.5391,5.9958;8.9771,7.1609,6.9373;7.9455,6.9068,6.6919;9.6333,9.0558,7.3108;9.7513,10.9506,6.5251;10.3701,11.2722,5.6884;8.4138,10.4575,6.4465;7.8388,10.3049,5.5326;7.9779,10.1607,7.7734;7.0137,9.7338,8.0501;10.8897,7.6678,8.1205;11.1784,7.8442,6.727;11.5878,7.8393,8.939;9.5397,7.237,8.2462;9.013,7.0474,9.1815;11.1196,11.25,8.2822;10.1444,10.9552,7.8983;9.0465,10.4714,8.6688;9.0389,10.3231,9.7489;12.796,8.2499,5.9983;12.3466,5.4744,6.8467;13.8707,7.0132,6.8186;13.3951,5.7142,7.0455;14.2581,4.7169,7.5054;13.8767,3.7058,7.6754;15.6054,5.0068,7.7408;16.2814,4.2231,8.0951;16.0834,6.3018,7.523;17.1362,6.5425,7.6992;15.2189,7.2974,7.0655;15.6054,8.3005,6.8898;13.7487,8.978,8.7624;13.6268,9.8928,8.1766;13.2114,9.8246,6.8407;12.7711,10.9413,5.0554;13.0711,11.0078,6.1064;13.337,12.2449,6.695;13.2253,13.1629,6.1109;13.7598,12.3066,8.0257;13.9047,11.1287,8.7654;14.236,11.1723,9.807;13.9793,13.2738,8.4876;14.1523,8.2639,1.2734;12.3904,6.34,.8182;14.3293,6.0173,-.0375;15.386,6.1375,.2592;14.23,4.98,-.4046;14.0195,6.9763,-1.1875;12.9774,6.8178,-1.5213;14.0692,8.0207,-.8319;14.9632,6.8124,-2.3795;16.0021,6.9769,-2.0413;14.9209,5.7666,-2.7341;14.6422,7.7607,-3.5338;15.3377,7.6241,-4.3775;13.6191,7.5935,-3.9106;14.7081,8.8131,-3.2102;/R:/0/N:105,24,23,25,22,26,48,102,99,77,90,75,79,88,91,7,96,6,74,81,87,84,4,19,18,20,17,21,46,5,73,85,16,56,58,68,60,69,65,53,62,3,14,2,52,63,55,1,43,15,71/E:(3,4)(5,6)(10,11)(12,13,14,15)(19,20,21,22)(25,26)(27,28)(31,32)(34,35,36,37,38)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3,27.3,28.3,31.3,32.3,33.3,43.3,47.10,48.5,49.4,50.1,51.4</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">3208</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">bu_re_s_wb97xd3bj_tsopt</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">406</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1038</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8857.1448064118 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">1.653e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.176 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">0.117 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">3208</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">bu_re_s_wb97xd3bj_tsopt</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">406</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1038</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8858.1159406945 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">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">1.653e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.152 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">0.121 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.278 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Ir"
                                 id="a1"
                                 x3="12.75007"
                                 y3="8.153319"
                                 z3="3.700487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">77</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="14.691481"
                                 y3="7.39576"
                                 z3="3.141586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="13.835584"
                                 y3="7.465168"
                                 z3="1.951436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="14.954542"
                                 y3="6.025945"
                                 z3="3.789089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="13.419011"
                                 y3="6.200746"
                                 z3="1.192775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="13.432541"
                                 y3="4.966978"
                                 z3="2.101204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="14.764709"
                                 y3="4.843301"
                                 z3="2.836051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="13.226803"
                                 y3="4.066776"
                                 z3="1.497599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="12.621331"
                                 y3="5.055143"
                                 z3="2.843188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="15.587015"
                                 y3="4.787052"
                                 z3="2.103922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="14.797297"
                                 y3="3.904458"
                                 z3="3.414906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="14.256805"
                                 y3="5.877742"
                                 z3="4.621786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="15.954153"
                                 y3="5.996725"
                                 z3="4.241577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="15.754177"
                                 y3="8.442577"
                                 z3="3.140506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="15.705862"
                                 y3="9.436102"
                                 z3="2.416582">
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                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a93"
                                 x3="13.979281"
                                 y3="13.273755"
                                 z3="8.487556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a94"
                                 x3="14.152346"
                                 y3="8.263884"
                                 z3="1.273412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a95"
                                 x3="12.390427"
                                 y3="6.339993"
                                 z3="0.818221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a96"
                                 x3="14.329266"
                                 y3="6.017294"
                                 z3="-0.037535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a97"
                                 x3="15.38597"
                                 y3="6.137516"
                                 z3="0.259159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a98"
                                 x3="14.230042"
                                 y3="4.980049"
                                 z3="-0.404605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a99"
                                 x3="14.019502"
                                 y3="6.976262"
                                 z3="-1.187527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a100"
                                 x3="12.977366"
                                 y3="6.817798"
                                 z3="-1.521261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a101"
                                 x3="14.069193"
                                 y3="8.020733"
                                 z3="-0.831902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a102"
                                 x3="14.963208"
                                 y3="6.812375"
                                 z3="-2.379526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a103"
                                 x3="16.002104"
                                 y3="6.976926"
                                 z3="-2.041259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a104"
                                 x3="14.920931"
                                 y3="5.766629"
                                 z3="-2.734084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a105"
                                 x3="14.642165"
                                 y3="7.760702"
                                 z3="-3.533781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a106"
                                 x3="15.337667"
                                 y3="7.624128"
                                 z3="-4.377469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a107"
                                 x3="13.619083"
                                 y3="7.593504"
                                 z3="-3.910643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a108"
                                 x3="14.708061"
                                 y3="8.813109"
                                 z3="-3.210166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a71" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a94" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a95" order="S"/>
                           <bond atomRefs2="a5 a96" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a52" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a63" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a53 a65" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a55 a60" order="S"/>
                           <bond atomRefs2="a55 a69" order="S"/>
                           <bond atomRefs2="a55 a68" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a62" order="S"/>
                           <bond atomRefs2="a55 a65" order="S"/>
                           <bond atomRefs2="a55 a63" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a68" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a69" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a65" order="S"/>
                           <bond atomRefs2="a63 a71" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a71 a85" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a73 a81" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a75 a77" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a77 a78" order="S"/>
                           <bond atomRefs2="a77 a79" 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 a85" order="S"/>
                           <bond atomRefs2="a84 a91" 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 a91" order="S"/>
                           <bond atomRefs2="a90 a93" order="S"/>
                           <bond atomRefs2="a91 a92" order="S"/>
                           <bond atomRefs2="a96 a97" order="S"/>
                           <bond atomRefs2="a96 a98" order="S"/>
                           <bond atomRefs2="a96 a99" order="S"/>
                           <bond atomRefs2="a99 a101" order="S"/>
                           <bond atomRefs2="a99 a100" order="S"/>
                           <bond atomRefs2="a99 a102" order="S"/>
                           <bond atomRefs2="a102 a104" order="S"/>
                           <bond atomRefs2="a102 a103" order="S"/>
                           <bond atomRefs2="a102 a105" order="S"/>
                           <bond atomRefs2="a105 a106" order="S"/>
                           <bond atomRefs2="a105 a108" order="S"/>
                           <bond atomRefs2="a105 a107" order="S"/>
                        </bondArray>
                        <formula concise="C46H57IrFeNOP">
                           <atomArray count="46 57 1 1 1 1 1" elementType="C H Ir Fe N O P"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.5340610000007</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H32O.C19H19NP.C5H5.Fe.Ir.H/c1-7-8-10-19-11-9-12-20(13-19)22(23)21-17(5)15(3)14(2)16(4)18(21)6;1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;;;/h13,19H,7-12H2,1-6H3;2-15H,20H2,1H3;1-5H;;;/rC46H57FeIrNOP/c1-8-9-17-30-18-16-23-44(43(50)33-27(5)25(3)24(2)26(4)28(33)6)42(30)48(44)49-29(7)45-40-39-41-46(45,47(39,40,41,45)34-35(47)37(47)38(47)36(34)47)51(48,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-15,19-22,29-30,34-42,48H,8-9,16-18,23,49H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:105,24,23,25,22,26,102,99,7,96,6,4,3,19,18,20,17,21,5,2,16,14,15;48,77,90,75,79,88,91,65,74,81,87,84,53,62,46,73,85,52,63,43,71;56,58,68,60,69;55;1;42/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;;/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;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;1.3,2.3,3.3,4.3,5.3;;;/rA:108nIrCCCCCCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s4s6;s6;s6;s7;s7;s4;s4;s2;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;s1;s43;s43;s43;s46;s46;s48;s48;s48;s46;s52;s53;s52s53;s55;s56;s55s56;s58;s55s58;s60;s55;s52s55s62;s62;s53s55s62;s65;;s55s56s67;s55s60s68;s69;s1s63;;s71;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s71s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s3;s5;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:12.7501,8.1533,3.7005;14.6915,7.3958,3.1416;13.8356,7.4652,1.9514;14.9545,6.0259,3.7891;13.419,6.2007,1.1928;13.4325,4.967,2.1012;14.7647,4.8433,2.8361;13.2268,4.0668,1.4976;12.6213,5.0551,2.8432;15.587,4.7871,2.1039;14.7973,3.9045,3.4149;14.2568,5.8777,4.6218;15.9542,5.9967,4.2416;15.7542,8.4426,3.1405;15.7059,9.4361,2.4166;16.9663,8.3066,4.0489;17.9553,7.3446,3.7713;19.0416,7.1974,4.6529;19.1432,8.0223,5.7934;18.227,9.0735,5.9823;17.1336,9.2161,5.1047;17.8714,6.5014,2.5156;20.106,6.1502,4.3969;20.2594,7.7736,6.7877;18.3777,10.062,7.12;16.1562,10.3497,5.3071;16.9807,6.7418,1.9223;17.8425,5.4247,2.7427;18.7491,6.6777,1.8731;15.9156,10.503,6.3681;15.2167,10.1722,4.7742;16.5799,11.2964,4.9303;17.6451,9.8636,7.9226;18.1973,11.0896,6.7714;19.379,10.0388,7.5663;20.5056,6.7047,6.8483;19.9858,8.1024,7.7987;21.1848,8.3051,6.504;20.0629,5.7571,3.3744;19.9947,5.2934,5.0839;21.116,6.5583,4.5539;12.4371,8.1776,2.0928;10.647,8.6371,3.9136;10.3011,8.8471,2.9788;10.5132,9.4993,4.4447;9.7704,7.6002,4.5079;8.7215,7.9023,4.3456;9.9954,6.2453,3.8433;9.874,6.3223,2.7511;11.016,5.8943,4.0537;9.2664,5.5156,4.2273;9.9804,7.5391,5.9958;8.9771,7.1609,6.9373;7.9455,6.9068,6.6919;9.6333,9.0558,7.3108;9.7513,10.9506,6.5251;10.3701,11.2722,5.6884;8.4138,10.4575,6.4465;7.8388,10.3049,5.5326;7.9779,10.1607,7.7734;7.0137,9.7338,8.0501;10.8897,7.6678,8.1205;11.1784,7.8442,6.727;11.5878,7.8393,8.939;9.5397,7.237,8.2462;9.013,7.0474,9.1815;11.1196,11.25,8.2822;10.1444,10.9552,7.8983;9.0465,10.4714,8.6688;9.0389,10.3231,9.7489;12.796,8.2499,5.9983;12.3466,5.4744,6.8467;13.8707,7.0132,6.8186;13.3951,5.7142,7.0455;14.2581,4.7169,7.5054;13.8767,3.7058,7.6754;15.6054,5.0068,7.7408;16.2814,4.2231,8.0951;16.0834,6.3018,7.523;17.1362,6.5425,7.6992;15.2189,7.2974,7.0655;15.6054,8.3005,6.8898;13.7487,8.978,8.7624;13.6268,9.8928,8.1766;13.2114,9.8246,6.8407;12.7711,10.9413,5.0554;13.0711,11.0078,6.1064;13.337,12.2449,6.695;13.2253,13.1629,6.1109;13.7598,12.3066,8.0257;13.9047,11.1287,8.7654;14.236,11.1723,9.807;13.9793,13.2738,8.4876;14.1523,8.2639,1.2734;12.3904,6.34,.8182;14.3293,6.0173,-.0375;15.386,6.1375,.2592;14.23,4.98,-.4046;14.0195,6.9763,-1.1875;12.9774,6.8178,-1.5213;14.0692,8.0207,-.8319;14.9632,6.8124,-2.3795;16.0021,6.9769,-2.0413;14.9209,5.7666,-2.7341;14.6422,7.7607,-3.5338;15.3377,7.6241,-4.3775;13.6191,7.5935,-3.9106;14.7081,8.8131,-3.2102;/R:/0/N:105,24,23,25,22,26,48,102,99,77,90,75,79,88,91,7,96,6,74,81,87,84,4,19,18,20,17,21,46,5,73,85,16,56,58,68,60,69,65,53,62,3,14,2,52,63,55,1,43,15,71/E:(3,4)(5,6)(10,11)(12,13,14,15)(19,20,21,22)(25,26)(27,28)(31,32)(34,35,36,37,38)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3,27.3,28.3,31.3,32.3,33.3,43.3,47.10,48.5,49.4,50.1,51.4</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">wB97X-D3BJ def2-SVP def2/J OptTS TightOpt VeryTightSCF defgrid3 Freq</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">SCF</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 512</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DIISMaxEq 15</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">epsilon 12.47</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">refrac 1.3878</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 128</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 20</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxStep 0.1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">modify_internal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">{ B 0 41 A }</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">{ B 2 41 A }</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">TS_Active_Atoms</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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                     </property>
                     <formula convention="iupac:inchi"
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                              z3="8.754977"/>
                        <atom elementType="H"
                              id="a92"
                              x3="14.229931"
                              y3="11.174694"
                              z3="9.797126"/>
                        <atom elementType="H"
                              id="a93"
                              x3="13.978207"
                              y3="13.272881"
                              z3="8.471557"/>
                        <atom elementType="H"
                              id="a94"
                              x3="14.150824"
                              y3="8.262974"
                              z3="1.287852"/>
                        <atom elementType="H"
                              id="a95"
                              x3="12.388752"
                              y3="6.337755"
                              z3="0.841953"/>
                        <atom elementType="C"
                              id="a96"
                              x3="14.323958"
                              y3="6.021523"
                              z3="-0.024473"/>
                        <atom elementType="H"
                              id="a97"
                              x3="15.381814"
                              y3="6.145239"
                              z3="0.266712"/>
                        <atom elementType="H"
                              id="a98"
                              x3="14.226476"
                              y3="4.984289"
                              z3="-0.39223"/>
                        <atom elementType="C"
                              id="a99"
                              x3="14.004756"
                              y3="6.980376"
                              z3="-1.171995"/>
                        <atom elementType="H"
                              id="a100"
                              x3="12.961613"
                              y3="6.818052"
                              z3="-1.500744"/>
                        <atom elementType="H"
                              id="a101"
                              x3="14.051834"
                              y3="8.024625"
                              z3="-0.815354"/>
                        <atom elementType="C"
                              id="a102"
                              x3="14.943087"
                              y3="6.82187"
                              z3="-2.368949"/>
                        <atom elementType="H"
                              id="a103"
                              x3="15.983017"
                              y3="6.990094"
                              z3="-2.03568"/>
                        <atom elementType="H"
                              id="a104"
                              x3="14.903245"
                              y3="5.776437"
                              z3="-2.724733"/>
                        <atom elementType="C"
                              id="a105"
                              x3="14.612538"
                              y3="7.770456"
                              z3="-3.520315"/>
                        <atom elementType="H"
                              id="a106"
                              x3="15.304262"
                              y3="7.637721"
                              z3="-4.367721"/>
                        <atom elementType="H"
                              id="a107"
                              x3="13.588203"
                              y3="7.599821"
                              z3="-3.892203"/>
                        <atom elementType="H"
                              id="a108"
                              x3="14.675988"
                              y3="8.822686"
                              z3="-3.195625"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a43" order="S"/>
                        <bond atomRefs2="a1 a42" order="S"/>
                        <bond atomRefs2="a1 a71" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a94" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a95" order="S"/>
                        <bond atomRefs2="a5 a96" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a20 a25" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a26" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a28" order="S"/>
                        <bond atomRefs2="a22 a27" order="S"/>
                        <bond atomRefs2="a23 a40" order="S"/>
                        <bond atomRefs2="a23 a41" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a24 a38" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a43 a46" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a46 a52" order="S"/>
                        <bond atomRefs2="a46 a48" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a52 a53" order="S"/>
                        <bond atomRefs2="a52 a63" order="S"/>
                        <bond atomRefs2="a52 a55" order="S"/>
                        <bond atomRefs2="a53 a65" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a55 a60" order="S"/>
                        <bond atomRefs2="a55 a69" order="S"/>
                        <bond atomRefs2="a55 a68" order="S"/>
                        <bond atomRefs2="a55 a58" order="S"/>
                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a55 a62" order="S"/>
                        <bond atomRefs2="a55 a65" order="S"/>
                        <bond atomRefs2="a55 a63" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a56 a57" order="S"/>
                        <bond atomRefs2="a56 a68" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a60 a61" order="S"/>
                        <bond atomRefs2="a60 a69" order="S"/>
                        <bond atomRefs2="a62 a64" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a62 a65" order="S"/>
                        <bond atomRefs2="a63 a71" order="S"/>
                        <bond atomRefs2="a65 a66" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a71 a85" order="S"/>
                        <bond atomRefs2="a71 a73" order="S"/>
                        <bond atomRefs2="a72 a74" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a73 a81" order="S"/>
                        <bond atomRefs2="a74 a75" order="S"/>
                        <bond atomRefs2="a75 a77" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a77 a78" order="S"/>
                        <bond atomRefs2="a77 a79" 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 a85" order="S"/>
                        <bond atomRefs2="a84 a91" 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 a91" order="S"/>
                        <bond atomRefs2="a90 a93" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a96 a97" order="S"/>
                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a96 a99" order="S"/>
                        <bond atomRefs2="a99 a101" order="S"/>
                        <bond atomRefs2="a99 a100" order="S"/>
                        <bond atomRefs2="a99 a102" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a105" order="S"/>
                        <bond atomRefs2="a105 a106" order="S"/>
                        <bond atomRefs2="a105 a108" order="S"/>
                        <bond atomRefs2="a105 a107" order="S"/>
                     </bondArray>
                     <formula concise="C46H57IrFeNOP">
                        <atomArray count="46 57 1 1 1 1 1" elementType="C H Ir Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">861.5340610000007</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C22H32O.C19H19NP.C5H5.Fe.Ir.H/c1-7-8-10-19-11-9-12-20(13-19)22(23)21-17(5)15(3)14(2)16(4)18(21)6;1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;;;/h13,19H,7-12H2,1-6H3;2-15H,20H2,1H3;1-5H;;;/rC46H57FeIrNOP/c1-8-9-17-30-18-16-23-44(43(50)33-27(5)25(3)24(2)26(4)28(33)6)42(30)48(44)49-29(7)45-40-39-41-46(45,47(39,40,41,45)34-35(47)37(47)38(47)36(34)47)51(48,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-15,19-22,29-30,34-42,48H,8-9,16-18,23,49H2,1-7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:105,24,23,25,22,26,102,99,7,96,6,4,3,19,18,20,17,21,5,2,16,14,15;48,77,90,75,79,88,91,65,74,81,87,84,53,62,46,73,85,52,63,43,71;56,58,68,60,69;55;1;42/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;;/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;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;1.3,2.3,3.3,4.3,5.3;;;/rA:108nIrCCCCCCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s4s6;s6;s6;s7;s7;s4;s4;s2;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;s1;s43;s43;s43;s46;s46;s48;s48;s48;s46;s52;s53;s52s53;s55;s56;s55s56;s58;s55s58;s60;s55;s52s55s62;s62;s53s55s62;s65;;s55s56s67;s55s60s68;s69;s1s63;;s71;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s71s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s3;s5;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:12.7504,8.1466,3.6855;14.6988,7.3975,3.1536;13.8344,7.4673,1.9699;14.9666,6.0286,3.8004;13.42,6.2015,1.2108;13.4412,4.9663,2.1174;14.7764,4.8461,2.8472;13.2364,4.066,1.5135;12.6326,5.0506,2.8626;15.5961,4.7932,2.112;14.8141,3.9068,3.4251;14.2723,5.8783,4.6355;15.9678,6.0008,4.2493;15.7596,8.4465,3.1503;15.7064,9.442,2.4297;16.9758,8.3096,4.0535;17.9646,7.3492,3.77;19.0531,7.1992,4.6483;19.1562,8.0187,5.7927;18.2393,9.0682,5.9883;17.1447,9.2146,5.1127;17.8776,6.5103,2.5116;20.118,6.1545,4.3849;20.2749,7.7662,6.7832;18.3903,10.0519,7.13;16.1689,10.3486,5.3212;16.9838,6.7507,1.9228;17.8522,5.4328,2.7351;18.7522,6.691,1.8661;15.9249,10.4944,6.3825;15.2309,10.1783,4.7834;16.5963,11.2972,4.9535;17.6516,9.8559,7.9276;18.2183,11.0817,6.7834;19.3887,10.0211,7.5821;20.5222,6.6973,6.8379;20.0034,8.0896,7.7965;21.1991,8.3,6.4999;20.0737,5.7672,3.3602;20.0087,5.2936,5.0671;21.1279,6.5627,4.5424;12.4301,8.1861,2.096;10.6471,8.6313,3.9041;10.3009,8.8424,2.9698;10.515,9.4936,4.4356;9.7693,7.5955,4.4986;8.7208,7.8978,4.3343;9.9947,6.2395,3.8365;9.875,6.3148,2.7441;11.0148,5.8881,4.0489;9.2649,5.5108,4.2206;9.9769,7.5369,5.987;8.9717,7.1619,6.9275;7.94,6.9087,6.6811;9.6297,9.0567,7.2985;9.7498,10.9504,6.5102;10.3696,11.2708,5.6738;8.4121,10.4577,6.4306;7.8382,10.3041,5.5162;7.9744,10.1629,7.7573;7.0097,9.7367,8.0334;10.883,7.6686,8.113;11.174,7.8417,6.7195;11.5801,7.8406,8.9322;9.5322,7.2398,8.2372;9.0037,7.0528,9.172;11.116,11.2516,8.2685;10.1412,10.9567,7.8838;9.042,10.4743,8.6536;9.033,10.3275,9.7339;12.7934,8.2442,5.9942;12.3397,5.4721,6.8531;13.8659,7.0087,6.818;13.3885,5.7113,7.0504;14.2506,4.715,7.514;13.868,3.705,7.6884;15.5983,5.0043,7.7475;16.2736,4.2212,8.1047;16.0779,6.2978,7.5241;17.1311,6.5377,7.6987;15.2145,7.2924,7.0629;15.6022,8.2942,6.8823;13.7422,8.9781,8.7573;13.6225,9.8916,8.169;13.2094,9.8205,6.8325;12.7739,10.933,5.0432;13.072,11.0018,6.0946;13.3383,12.2401,6.6805;13.2289,13.1567,6.0937;13.7585,12.3048,8.0119;13.9006,11.1287,8.755;14.2299,11.1747,9.7971;13.9782,13.2729,8.4716;14.1508,8.263,1.2879;12.3888,6.3378,.842;14.324,6.0215,-.0245;15.3818,6.1452,.2667;14.2265,4.9843,-.3922;14.0048,6.9804,-1.172;12.9616,6.8181,-1.5007;14.0518,8.0246,-.8154;14.9431,6.8219,-2.3689;15.983,6.9901,-2.0357;14.9032,5.7764,-2.7247;14.6125,7.7705,-3.5203;15.3043,7.6377,-4.3677;13.5882,7.5998,-3.8922;14.676,8.8227,-3.1956;/R:/0/N:105,24,23,25,22,26,48,102,99,77,90,75,79,88,91,7,96,6,74,81,87,84,4,19,18,20,17,21,46,5,73,85,16,56,58,68,60,69,65,53,62,3,14,2,52,63,55,1,43,15,71/E:(3,4)(5,6)(10,11)(12,13,14,15)(19,20,21,22)(25,26)(27,28)(31,32)(34,35,36,37,38)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3,27.3,28.3,31.3,32.3,33.3,43.3,47.10,48.5,49.4,50.1,51.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3626.207801751692</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3626.207920236700</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3626.207924908893</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3626.207923779392</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3626.207923988197</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="108">-0.774246 -0.145241 0.048668 -0.013120 -0.021112 -0.024568 -0.030444 0.016742 0.024828 0.012514 0.017906 0.029103 0.020983 0.122137 -0.245453 -0.063113 -0.035209 -0.045003 -0.035642 -0.045003 -0.027044 -0.048093 -0.048912 -0.050086 -0.048762 -0.048930 0.029586 0.034220 0.036895 0.026095 0.033449 0.036504 0.034187 0.033799 0.028940 0.031500 0.030264 0.037561 0.029880 0.036779 0.032372 0.014923 0.094789 0.108798 0.091072 0.046621 0.032042 -0.038405 0.031698 0.038312 0.030271 -0.028882 -0.009297 0.039516 -0.093711 -0.030971 0.032877 -0.022712 0.037377 -0.018481 0.037971 -0.013564 -0.174411 0.036830 -0.008949 0.039946 0.035413 -0.018714 -0.017344 0.038298 0.819042 0.035752 -0.163022 -0.027891 -0.033198 0.036459 -0.027578 0.036378 -0.028772 0.035764 -0.019132 0.033562 0.033490 -0.025070 -0.166664 0.040719 -0.009784 -0.032720 0.037104 -0.023840 -0.034889 0.037175 0.037614 0.026793 0.023151 -0.027780 0.019003 0.019744 -0.036461 0.017513 0.018393 -0.041138 0.019536 0.018542 -0.060634 0.023157 0.021472 0.021969</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="108">17.3210 6.4840 6.0624 5.8175 6.0163 5.9434 6.0087 0.9964 0.9916 0.9972 0.9978 0.9844 0.9964 5.8015 8.3216 6.0522 6.1607 6.1847 6.1536 6.1862 6.1842 5.9136 5.9282 5.9360 5.9202 5.8921 0.9605 0.9544 0.9535 0.9671 0.9481 0.9680 0.9631 0.9667 0.9717 0.9715 0.9638 0.9551 0.9756 0.9554 0.9672 0.9743 7.1711 0.8082 0.8338 5.9173 0.9714 5.9383 0.9606 0.9267 0.9750 6.1640 5.9506 0.9711 26.3142 6.0296 0.9597 5.9818 0.9604 5.9912 0.9591 5.9691 6.1664 0.9716 5.9515 0.9646 0.9776 5.9849 5.9745 0.9599 14.5636 0.9678 6.1722 6.0008 6.0209 0.9747 6.0164 0.9724 6.0230 0.9749 5.9809 0.9891 0.9631 6.0119 6.1641 0.9418 6.0046 6.0224 0.9753 6.0109 6.0221 0.9736 0.9694 0.9589 0.9927 5.9935 0.9833 0.9951 6.0342 0.9933 0.9850 6.0535 0.9854 0.9871 6.0154 0.9756 0.9801 0.9787</array>
                     <array dataType="xsd:double" dictRef="o:za" size="108">17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 15.0000 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 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="108">-0.3210 -0.4840 -0.0624 0.1825 -0.0163 0.0566 -0.0087 0.0036 0.0084 0.0028 0.0022 0.0156 0.0036 0.1985 -0.3216 -0.0522 -0.1607 -0.1847 -0.1536 -0.1862 -0.1842 0.0864 0.0718 0.0640 0.0798 0.1079 0.0395 0.0456 0.0465 0.0329 0.0519 0.0320 0.0369 0.0333 0.0283 0.0285 0.0362 0.0449 0.0244 0.0446 0.0328 0.0257 -0.1711 0.1918 0.1662 0.0827 0.0286 0.0617 0.0394 0.0733 0.0250 -0.1640 0.0494 0.0289 -0.3142 -0.0296 0.0403 0.0182 0.0396 0.0088 0.0409 0.0309 -0.1664 0.0284 0.0485 0.0354 0.0224 0.0151 0.0255 0.0401 0.4364 0.0322 -0.1722 -0.0008 -0.0209 0.0253 -0.0164 0.0276 -0.0230 0.0251 0.0191 0.0109 0.0369 -0.0119 -0.1641 0.0582 -0.0046 -0.0224 0.0247 -0.0109 -0.0221 0.0264 0.0306 0.0411 0.0073 0.0065 0.0167 0.0049 -0.0342 0.0067 0.0150 -0.0535 0.0146 0.0129 -0.0154 0.0244 0.0199 0.0213</array>
                     <array dataType="xsd:double" dictRef="o:va" size="108">3.3056 3.7860 3.8866 3.9239 3.9889 3.9868 4.0618 0.9824 1.0012 0.9983 0.9786 1.0004 0.9950 3.9989 2.1869 3.8607 4.0913 4.0661 4.0417 4.0567 4.1229 3.9433 3.9569 3.9584 3.9581 3.9213 1.0165 0.9896 0.9875 0.9960 1.0312 0.9945 0.9949 0.9954 0.9978 0.9988 0.9923 0.9894 1.0062 0.9897 0.9920 0.9951 3.3955 0.9345 0.9756 4.0892 0.9839 3.9284 0.9908 1.0123 0.9915 3.8861 3.8084 0.9978 5.4917 3.7846 1.0037 3.7664 0.9922 3.7798 0.9931 3.8559 3.7199 1.0072 3.7618 0.9937 1.0064 3.7936 3.7743 0.9932 3.8188 0.9904 3.8229 3.9073 3.8544 0.9848 3.8220 0.9843 3.8763 0.9878 3.9199 1.0105 0.9963 3.9104 3.8088 0.9947 3.9240 3.8518 0.9856 3.8199 3.8635 0.9853 0.9844 1.0156 0.9771 3.9839 1.0006 0.9883 4.0272 0.9833 0.9910 4.0730 0.9802 0.9787 3.9974 0.9855 0.9895 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="108">3.3056 3.7860 3.8866 3.9239 3.9889 3.9868 4.0618 0.9824 1.0012 0.9983 0.9786 1.0004 0.9950 3.9989 2.1869 3.8607 4.0913 4.0661 4.0417 4.0567 4.1229 3.9433 3.9569 3.9584 3.9581 3.9213 1.0165 0.9896 0.9875 0.9960 1.0312 0.9945 0.9949 0.9954 0.9978 0.9988 0.9923 0.9894 1.0062 0.9897 0.9920 0.9951 3.3955 0.9345 0.9756 4.0892 0.9839 3.9284 0.9908 1.0123 0.9915 3.8861 3.8084 0.9978 5.4917 3.7846 1.0037 3.7664 0.9922 3.7798 0.9931 3.8559 3.7199 1.0072 3.7618 0.9937 1.0064 3.7936 3.7743 0.9932 3.8188 0.9904 3.8229 3.9073 3.8544 0.9848 3.8220 0.9843 3.8763 0.9878 3.9199 1.0105 0.9963 3.9104 3.8088 0.9947 3.9240 3.8518 0.9856 3.8199 3.8635 0.9853 0.9844 1.0156 0.9771 3.9839 1.0006 0.9883 4.0272 0.9833 0.9910 4.0730 0.9802 0.9787 3.9974 0.9855 0.9895 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="108">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -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="124">0.5938 0.4551 0.5634 0.5296 0.7748 1.0931 0.9824 0.9855 0.9677 0.4050 0.9088 1.0852 0.9091 0.9235 1.0570 0.9176 1.0349 1.0609 0.9403 0.9386 0.9488 0.9432 1.9809 0.9085 1.4248 1.4483 1.4259 1.0766 1.4034 1.0825 1.4287 1.0800 1.3930 1.0845 1.0835 0.9426 0.9427 0.9442 0.9518 0.9525 0.9513 0.9509 0.9562 0.9526 0.9520 0.9460 0.9529 0.9375 0.9341 0.9331 0.9160 0.9131 0.9768 0.9234 1.0816 1.0194 0.9602 0.9353 0.9543 1.1236 0.5328 1.1117 1.0213 0.5405 1.0824 0.5404 0.5380 0.5503 0.5438 0.5068 0.5381 0.5320 0.5394 1.0028 1.0905 1.0974 1.0093 1.0991 1.0099 1.0949 1.0966 1.0149 1.1115 0.9369 1.0169 1.0145 1.1085 1.0103 0.9603 0.9299 0.9892 1.3887 1.3923 1.4017 0.9964 1.3801 0.9961 1.3760 0.9948 1.4169 0.9835 0.9843 1.3829 1.4073 1.4095 0.9715 1.3941 0.9985 1.3799 1.3709 0.9962 0.9953 0.9371 0.9420 1.0731 0.9471 0.9450 1.0675 0.9537 0.9547 1.0870 0.9737 0.9744 0.9744</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="124">0 1 0 2 0 41 0 42 0 70 1 2 1 3 1 13 2 4 2 41 2 93 3 6 3 11 3 12 4 5 4 94 4 95 5 6 5 7 5 8 6 9 6 10 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 42 43 42 44 42 45 45 46 45 47 45 51 47 48 47 49 47 50 51 52 51 54 51 62 52 53 52 54 52 64 54 55 54 57 54 59 54 61 54 62 54 64 54 67 54 68 55 56 55 57 55 67 57 58 57 59 59 60 59 68 61 62 61 63 61 64 62 70 64 65 66 67 67 68 68 69 70 72 70 84 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 98 99 98 100 98 101 101 102 101 103 101 104 104 105 104 106 104 107</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="108">-0.320976 -0.483996 -0.062436 0.182493 -0.016289 0.056574 -0.008731 0.003575 0.008378 0.002824 0.002204 0.015611 0.003645 0.198545 -0.321587 -0.052226 -0.160683 -0.184746 -0.153605 -0.186194 -0.184245 0.086418 0.071761 0.064012 0.079801 0.107886 0.039459 0.045579 0.046467 0.032925 0.051914 0.032047 0.036916 0.033328 0.028313 0.028495 0.036248 0.044857 0.024370 0.044575 0.032786 0.025746 -0.171051 0.191778 0.166195 0.082653 0.028551 0.061700 0.039410 0.073297 0.024986 -0.164040 0.049412 0.028927 -0.314177 -0.029643 0.040324 0.018176 0.039570 0.008783 0.040874 0.030915 -0.166421 0.028425 0.048474 0.035420 0.022420 0.015098 0.025479 0.040127 0.436448 0.032249 -0.172167 -0.000800 -0.020908 0.025304 -0.016429 0.027635 -0.022989 0.025119 0.019074 0.010852 0.036898 -0.011920 -0.164130 0.058167 -0.004614 -0.022428 0.024738 -0.010886 -0.022110 0.026444 0.030557 0.041085 0.007335 0.006520 0.016698 0.004934 -0.034211 0.006653 0.015009 -0.053550 0.014580 0.012866 -0.015370 0.024441 0.019947 0.021253</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="317">7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="317">16.05 18.84 22.51 29.73 34.48 38.92 43.25 50.51 52.85 53.76 57.09 64.67 69.54 72.83 77.58 80.05 89.47 91.72 94.35 102.14 104.44 111.25 118.52 128.90 131.93 139.12 143.11 145.47 157.57 161.36 170.65 188.26 190.15 195.76 197.09 207.11 218.52 225.23 231.39 238.00 239.84 243.78 253.38 253.58 261.63 269.62 278.52 282.05 287.46 302.87 314.88 322.07 356.40 359.60 367.46 370.90 372.27 386.60 397.09 409.38 416.24 424.89 427.05 427.63 431.15 440.92 451.40 458.44 463.34 467.21 477.44 487.36 492.10 499.31 507.04 514.63 529.58 536.73 550.91 556.74 562.56 589.08 593.49 601.46 602.43 621.22 621.95 625.20 633.36 634.38 640.59 655.57 662.30 689.92 708.87 717.15 721.30 727.61 733.82 735.58 737.50 740.91 761.76 772.89 781.51 786.10 795.05 808.79 845.40 850.11 853.14 860.91 862.34 868.34 873.72 877.97 884.11 886.32 886.61 895.51 898.00 904.58 915.84 918.98 934.36 946.92 953.29 956.70 958.94 966.95 971.64 981.86 993.17 1000.81 1003.75 1006.90 1009.91 1025.28 1026.12 1027.32 1027.50 1029.49 1032.86 1036.73 1040.64 1044.59 1045.75 1052.70 1053.57 1054.18 1058.83 1060.60 1063.21 1063.58 1064.98 1065.44 1066.38 1067.51 1070.13 1085.53 1094.32 1099.55 1101.00 1103.44 1104.12 1108.79 1111.16 1111.57 1125.30 1138.22 1140.57 1150.82 1152.83 1161.31 1161.96 1162.90 1164.75 1176.40 1190.44 1194.25 1197.52 1208.15 1211.83 1215.67 1230.17 1237.87 1256.12 1265.00 1278.27 1278.65 1285.46 1302.00 1307.11 1308.38 1315.03 1321.67 1324.36 1326.83 1333.58 1347.28 1351.72 1365.86 1367.81 1371.55 1371.87 1383.39 1391.82 1394.15 1395.05 1396.34 1400.65 1403.95 1407.65 1408.98 1409.58 1418.42 1426.25 1430.47 1437.01 1440.15 1441.65 1443.74 1445.80 1447.25 1449.42 1451.05 1454.78 1457.12 1459.58 1461.53 1462.28 1463.62 1463.69 1465.13 1467.50 1472.04 1475.66 1476.55 1479.59 1481.18 1481.51 1483.27 1484.54 1485.11 1485.94 1487.44 1499.04 1515.65 1526.71 1532.77 1535.47 1555.06 1617.48 1672.40 1676.26 1679.10 1681.03 1693.92 1695.16 1733.04 2155.22 3048.72 3051.10 3053.40 3056.37 3059.90 3061.83 3065.49 3065.51 3066.00 3068.45 3068.54 3072.89 3077.27 3080.22 3091.20 3102.28 3113.19 3118.69 3126.55 3137.29 3141.17 3144.20 3145.31 3148.06 3151.66 3157.14 3159.01 3162.73 3179.09 3183.71 3185.83 3187.64 3194.16 3195.35 3200.99 3201.83 3205.17 3208.68 3211.85 3217.40 3217.65 3220.00 3225.51 3229.83 3232.47 3258.79 3259.97 3265.19 3270.40 3270.84 3276.33 3280.28 3282.70 3295.40 3544.39 3611.13</array>
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                  <matrix cols="3"
                          dataType="xsd:double"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H32O.C19H19NP.C5H5.Fe.Ir.H/c1-7-8-10-19-11-9-12-20(13-19)22(23)21-17(5)15(3)14(2)16(4)18(21)6;1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;;;/h13,19H,7-12H2,1-6H3;2-15H,20H2,1H3;1-5H;;;/rC46H57FeIrNOP/c1-8-9-17-30-18-16-23-44(43(50)33-27(5)25(3)24(2)26(4)28(33)6)42(30)48(44)49-29(7)45-40-39-41-46(45,47(39,40,41,45)34-35(47)37(47)38(47)36(34)47)51(48,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-15,19-22,29-30,34-42,48H,8-9,16-18,23,49H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:105,24,23,25,22,26,102,99,7,96,6,4,3,19,18,20,17,21,5,2,16,14,15;48,77,90,75,79,88,91,65,74,81,87,84,53,62,46,73,85,52,63,43,71;56,58,68,60,69;55;1;42/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;;/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;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;1.3,2.3,3.3,4.3,5.3;;;/rA:108nIrCCCCCCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s4s6;s6;s6;s7;s7;s4;s4;s2;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;s1;s43;s43;s43;s46;s46;s48;s48;s48;s46;s52;s53;s52s53;s55;s56;s55s56;s58;s55s58;s60;s55;s52s55s62;s62;s53s55s62;s65;;s55s56s67;s55s60s68;s69;s1s63;;s71;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s71s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s3;s5;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:12.7506,8.1466,3.6855;14.6989,7.3975,3.1536;13.8345,7.4672,1.97;14.9667,6.0286,3.8004;13.42,6.2014,1.2109;13.4413,4.9663,2.1174;14.7765,4.8461,2.8472;13.2365,4.066,1.5136;12.6328,5.0505,2.8628;15.5963,4.7932,2.112;14.8143,3.9068,3.4251;14.2724,5.8782,4.6355;15.9679,6.0008,4.2494;15.7598,8.4465,3.1503;15.7066,9.442,2.4297;16.9759,8.3095,4.0535;17.9648,7.3492,3.77;19.0532,7.1992,4.6485;19.1562,8.0187,5.7928;18.2393,9.0681,5.9884;17.1448,9.2146,5.1127;17.8778,6.5103,2.5116;20.1181,6.1545,4.385;20.2748,7.7663,6.7835;18.3903,10.0519,7.1301;16.1689,10.3486,5.3212;16.984,6.7506,1.9229;17.8524,5.4327,2.7352;18.7524,6.691,1.8662;15.925,10.4945,6.3825;15.231,10.1782,4.7835;16.5963,11.2972,4.9535;17.6516,9.8557,7.9277;18.2182,11.0817,6.7836;19.3887,10.021,7.5822;20.5231,6.6976,6.8375;20.0026,8.0886,7.7969;21.1987,8.3012,6.501;20.0739,5.7673,3.3602;20.0087,5.2935,5.0671;21.128,6.5626,4.5427;12.4303,8.1863,2.096;10.6472,8.6314,3.904;10.301,8.8425,2.9697;10.5151,9.4937,4.4355;9.7694,7.5955,4.4985;8.7209,7.8978,4.3341;9.9949,6.2395,3.8363;9.8753,6.3149,2.7439;11.0149,5.8882,4.0489;9.2651,5.5108,4.2204;9.977,7.5369,5.9868;8.9717,7.1619,6.9274;7.9401,6.9088,6.6809;9.6297,9.0568,7.2983;9.7499,10.9504,6.51;10.3698,11.2708,5.6738;8.4123,10.4578,6.4304;7.8384,10.3041,5.5159;7.9744,10.1629,7.757;7.0097,9.7368,8.0331;10.8829,7.6686,8.1129;11.1741,7.8417,6.7195;11.58,7.8406,8.9321;9.5321,7.2398,8.2371;9.0036,7.0528,9.1719;11.116,11.2516,8.2686;10.1412,10.9567,7.8838;9.042,10.4744,8.6535;9.0328,10.3275,9.7337;12.7935,8.2442,5.9942;12.3397,5.4721,6.8531;13.8659,7.0087,6.818;13.3886,5.7113,7.0504;14.2506,4.715,7.5139;13.868,3.705,7.6883;15.5983,5.0042,7.7474;16.2736,4.2211,8.1046;16.0779,6.2977,7.5241;17.1312,6.5377,7.6987;15.2146,7.2924,7.0629;15.6023,8.2942,6.8823;13.7422,8.9781,8.7574;13.6225,9.8915,8.169;13.2095,9.8205,6.8325;12.774,10.933,5.0432;13.0721,11.0018,6.0946;13.3384,12.2401,6.6806;13.229,13.1567,6.0938;13.7585,12.3048,8.0119;13.9006,11.1286,8.755;14.2299,11.1746,9.7972;13.9782,13.2728,8.4717;14.151,8.2629,1.2878;12.3887,6.3377,.8422;14.3238,6.0215,-.0245;15.3817,6.1453,.2666;14.2263,4.9842,-.3922;14.0044,6.9803,-1.172;12.9612,6.8179,-1.5006;14.0514,8.0246,-.8153;14.9426,6.8219,-2.369;15.9826,6.9902,-2.0359;14.9028,5.7765,-2.7248;14.6118,7.7705,-3.5204;15.3034,7.6378,-4.3679;13.5874,7.5998,-3.8921;14.6752,8.8227,-3.1957;/R:/0/N:105,24,23,25,22,26,48,102,99,77,90,75,79,88,91,7,96,6,74,81,87,84,4,19,18,20,17,21,46,5,73,85,16,56,58,68,60,69,65,53,62,3,14,2,52,63,55,1,43,15,71/E:(3,4)(5,6)(10,11)(12,13,14,15)(19,20,21,22)(25,26)(27,28)(31,32)(34,35,36,37,38)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3,27.3,28.3,31.3,32.3,33.3,43.3,47.10,48.5,49.4,50.1,51.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3625.85599008</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8857.14480641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-12483.00079649</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-22651.48991804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">10168.48912155</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03685009</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7154.74416710</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">3528.88817702</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02747829</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">203.000014310621</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">203.000014310621</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">406.000028621243</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-246.207831034339</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-17.462908720792</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-263.670739755131</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">919.01</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-3625.22795812</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3625.22701391</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3625.22701391</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12675183</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-3625.35376574</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.85403601</scalar>
               </module>
               <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 N Fe P</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="7"
                            units="nonsi:angstrom">2.4000 2.0400 1.3200 1.8240 1.8600 2.4000 2.1600</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">5158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5855.7744</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2501.8483</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1038">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037</array>
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                  </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="108">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="108">-0.311331 -0.479622 -0.071734 0.182049 -0.013775 0.055996 -0.007901 0.002984 0.007885 0.002423 0.001760 0.015006 0.003536 0.198829 -0.320709 -0.053044 -0.160572 -0.184659 -0.153681 -0.186094 -0.184510 0.086351 0.071656 0.063874 0.080443 0.108459 0.039607 0.045577 0.046485 0.032857 0.051102 0.032333 0.036778 0.033232 0.028135 0.028480 0.036338 0.044831 0.024430 0.044638 0.032813 0.018422 -0.171342 0.191871 0.166284 0.082762 0.028752 0.062495 0.039638 0.072712 0.025016 -0.163991 0.049744 0.029105 -0.314677 -0.029764 0.040493 0.018378 0.039697 0.009045 0.040998 0.030979 -0.168004 0.028686 0.048749 0.035615 0.022516 0.015221 0.025690 0.040251 0.438985 0.032582 -0.173372 -0.001210 -0.020299 0.025541 -0.016441 0.027858 -0.022283 0.025247 0.019548 0.010477 0.037114 -0.011837 -0.163872 0.058577 -0.004661 -0.022178 0.024922 -0.010699 -0.021957 0.026598 0.030719 0.038934 0.006244 0.008282 0.015884 0.004125 -0.034424 0.006327 0.014788 -0.053335 0.014435 0.012713 -0.015394 0.024371 0.019892 0.021201</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="108">-0.764405 -0.143970 0.042603 -0.013526 -0.020450 -0.024503 -0.030349 0.016438 0.024674 0.012441 0.017689 0.028818 0.020866 0.122264 -0.244514 -0.063218 -0.035255 -0.044941 -0.035755 -0.044920 -0.027277 -0.048075 -0.048919 -0.050083 -0.048698 -0.048947 0.029637 0.034212 0.036924 0.026153 0.033091 0.036634 0.034186 0.033870 0.028882 0.031500 0.030269 0.037559 0.029904 0.036798 0.032376 0.009432 0.094409 0.109040 0.091112 0.046629 0.032182 -0.038312 0.031800 0.038325 0.030305 -0.028899 -0.009084 0.039618 -0.093811 -0.030946 0.032934 -0.022581 0.037435 -0.018310 0.038028 -0.013395 -0.174894 0.036936 -0.008732 0.040045 0.035434 -0.018656 -0.017163 0.038350 0.818202 0.035878 -0.163490 -0.027845 -0.032932 0.036573 -0.027226 0.036487 -0.028486 0.035824 -0.018949 0.033680 0.033590 -0.024891 -0.166952 0.040823 -0.009861 -0.032477 0.037202 -0.023554 -0.034704 0.037257 0.037697 0.026220 0.022750 -0.027950 0.018778 0.019363 -0.036487 0.017377 0.018295 -0.041192 0.019474 0.018478 -0.060667 0.023118 0.021445 0.021943</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="108">Ir C C C C C C H H 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 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 P 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 C H H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="108">17.3113 6.4796 6.0717 5.8180 6.0138 5.9440 6.0079 0.9970 0.9921 0.9976 0.9982 0.9850 0.9965 5.8012 8.3207 6.0530 6.1606 6.1847 6.1537 6.1861 6.1845 5.9136 5.9283 5.9361 5.9196 5.8915 0.9604 0.9544 0.9535 0.9671 0.9489 0.9677 0.9632 0.9668 0.9719 0.9715 0.9637 0.9552 0.9756 0.9554 0.9672 0.9816 7.1713 0.8081 0.8337 5.9172 0.9712 5.9375 0.9604 0.9273 0.9750 6.1640 5.9503 0.9709 26.3147 6.0298 0.9595 5.9816 0.9603 5.9910 0.9590 5.9690 6.1680 0.9713 5.9513 0.9644 0.9775 5.9848 5.9743 0.9597 14.5610 0.9674 6.1734 6.0012 6.0203 0.9745 6.0164 0.9721 6.0223 0.9748 5.9805 0.9895 0.9629 6.0118 6.1639 0.9414 6.0047 6.0222 0.9751 6.0107 6.0220 0.9734 0.9693 0.9611 0.9938 5.9917 0.9841 0.9959 6.0344 0.9937 0.9852 6.0533 0.9856 0.9873 6.0154 0.9756 0.9801 0.9788</array>
                     <array dataType="xsd:double" dictRef="o:za" size="108">17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 15.0000 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 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="108">-0.3113 -0.4796 -0.0717 0.1820 -0.0138 0.0560 -0.0079 0.0030 0.0079 0.0024 0.0018 0.0150 0.0035 0.1988 -0.3207 -0.0530 -0.1606 -0.1847 -0.1537 -0.1861 -0.1845 0.0864 0.0717 0.0639 0.0804 0.1085 0.0396 0.0456 0.0465 0.0329 0.0511 0.0323 0.0368 0.0332 0.0281 0.0285 0.0363 0.0448 0.0244 0.0446 0.0328 0.0184 -0.1713 0.1919 0.1663 0.0828 0.0288 0.0625 0.0396 0.0727 0.0250 -0.1640 0.0497 0.0291 -0.3147 -0.0298 0.0405 0.0184 0.0397 0.0090 0.0410 0.0310 -0.1680 0.0287 0.0487 0.0356 0.0225 0.0152 0.0257 0.0403 0.4390 0.0326 -0.1734 -0.0012 -0.0203 0.0255 -0.0164 0.0279 -0.0223 0.0252 0.0195 0.0105 0.0371 -0.0118 -0.1639 0.0586 -0.0047 -0.0222 0.0249 -0.0107 -0.0220 0.0266 0.0307 0.0389 0.0062 0.0083 0.0159 0.0041 -0.0344 0.0063 0.0148 -0.0533 0.0144 0.0127 -0.0154 0.0244 0.0199 0.0212</array>
                     <array dataType="xsd:double" dictRef="o:va" size="108">3.3277 3.7913 3.8918 3.9251 3.9874 3.9881 4.0620 0.9823 1.0008 0.9984 0.9785 0.9997 0.9948 3.9979 2.1874 3.8609 4.0913 4.0659 4.0412 4.0569 4.1230 3.9432 3.9569 3.9585 3.9583 3.9216 1.0166 0.9896 0.9875 0.9961 1.0313 0.9945 0.9948 0.9954 0.9979 0.9989 0.9922 0.9894 1.0062 0.9897 0.9920 0.9980 3.3949 0.9345 0.9759 4.0891 0.9839 3.9286 0.9909 1.0124 0.9915 3.8853 3.8085 0.9978 5.4924 3.7846 1.0036 3.7664 0.9922 3.7797 0.9931 3.8559 3.7223 1.0072 3.7617 0.9937 1.0063 3.7935 3.7743 0.9932 3.8063 0.9903 3.8234 3.9072 3.8543 0.9848 3.8224 0.9843 3.8762 0.9878 3.9203 1.0107 0.9963 3.9105 3.8097 0.9944 3.9236 3.8522 0.9857 3.8201 3.8637 0.9853 0.9844 1.0140 0.9770 3.9834 1.0007 0.9882 4.0275 0.9833 0.9911 4.0727 0.9802 0.9787 3.9974 0.9855 0.9895 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="108">3.3277 3.7913 3.8918 3.9251 3.9874 3.9881 4.0620 0.9823 1.0008 0.9984 0.9785 0.9997 0.9948 3.9979 2.1874 3.8609 4.0913 4.0659 4.0412 4.0569 4.1230 3.9432 3.9569 3.9585 3.9583 3.9216 1.0166 0.9896 0.9875 0.9961 1.0313 0.9945 0.9948 0.9954 0.9979 0.9989 0.9922 0.9894 1.0062 0.9897 0.9920 0.9980 3.3949 0.9345 0.9759 4.0891 0.9839 3.9286 0.9909 1.0124 0.9915 3.8853 3.8085 0.9978 5.4924 3.7846 1.0036 3.7664 0.9922 3.7797 0.9931 3.8559 3.7223 1.0072 3.7617 0.9937 1.0063 3.7935 3.7743 0.9932 3.8063 0.9903 3.8234 3.9072 3.8543 0.9848 3.8224 0.9843 3.8762 0.9878 3.9203 1.0107 0.9963 3.9105 3.8097 0.9944 3.9236 3.8522 0.9857 3.8201 3.8637 0.9853 0.9844 1.0140 0.9770 3.9834 1.0007 0.9882 4.0275 0.9833 0.9911 4.0727 0.9802 0.9787 3.9974 0.9855 0.9895 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="108">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="124">0.5966 0.4799 0.5821 0.5276 0.7544 1.0910 0.9834 0.9861 0.9665 0.3895 0.9077 1.0851 0.9093 0.9232 1.0570 0.9171 1.0352 1.0613 0.9403 0.9387 0.9487 0.9431 1.9810 0.9079 1.4248 1.4488 1.4259 1.0766 1.4032 1.0825 1.4288 1.0798 1.3927 1.0848 1.0838 0.9426 0.9427 0.9442 0.9519 0.9525 0.9513 0.9509 0.9563 0.9527 0.9520 0.9459 0.9529 0.9372 0.9343 0.9332 0.9162 0.9131 0.9765 0.9234 1.0819 1.0193 0.9600 0.9356 0.9542 1.1239 0.5326 1.1112 1.0213 0.5404 1.0823 0.5405 0.5382 0.5507 0.5437 0.5066 0.5381 0.5322 0.5397 1.0028 1.0905 1.0972 1.0093 1.0989 1.0099 1.0947 1.0964 1.0149 1.1115 0.9401 1.0169 1.0145 1.1084 1.0103 0.9619 0.9318 0.9894 1.3884 1.3921 1.4015 0.9964 1.3802 0.9961 1.3759 0.9948 1.4171 0.9839 0.9843 1.3827 1.4076 1.4092 0.9714 1.3941 0.9985 1.3802 1.3707 0.9961 0.9953 0.9370 0.9419 1.0732 0.9470 0.9450 1.0675 0.9536 0.9547 1.0869 0.9737 0.9744 0.9744</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="124">0 1 0 2 0 41 0 42 0 70 1 2 1 3 1 13 2 4 2 41 2 93 3 6 3 11 3 12 4 5 4 94 4 95 5 6 5 7 5 8 6 9 6 10 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 42 43 42 44 42 45 45 46 45 47 45 51 47 48 47 49 47 50 51 52 51 54 51 62 52 53 52 54 52 64 54 55 54 57 54 59 54 61 54 62 54 64 54 67 54 68 55 56 55 57 55 67 57 58 57 59 59 60 59 68 61 62 61 63 61 64 62 70 64 65 66 67 67 68 68 69 70 72 70 84 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 98 99 98 100 98 101 101 102 101 103 101 104 104 105 104 106 104 107</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.351834939</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-3626.207923855921</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">161.22414 -164.10698 -2.88284 -24.38197 23.58972 -0.79225 135.79602 -133.13111 2.66491</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.00502</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.17995</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">919.01</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-3626.20792386</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.92897914</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04815557</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-3625.22795661</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05098811</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.92897914</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.97996725</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-3625.22795661</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-3625.22701240</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
