<?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">5.0.4</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">11s6p2d1f 11s6p2d1f 5s1p 8s7p6d1f 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">5s3p2d1f 5s3p2d1f 3s1p 6s4p3d1f 5s3p2d1f 5s3p2d1f 5s5p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="110">1 2 2 2 2 2 3 2 2 2 1 2 2 2 2 2 2 3 4 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 2 2 2 2 2 2 3 3 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">18</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.473601"
                        y3="-1.445647"
                        z3="-0.670047"/>
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                        id="a2"
                        x3="1.269668"
                        y3="-2.639613"
                        z3="-0.054244"/>
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                        id="a3"
                        x3="1.569343"
                        y3="-3.87772"
                        z3="-0.703723"/>
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                        id="a4"
                        x3="2.119788"
                        y3="-3.843193"
                        z3="-2.024498"/>
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                        id="a5"
                        x3="2.34605"
                        y3="-2.585025"
                        z3="-2.616621"/>
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                        id="a6"
                        x3="2.003818"
                        y3="-1.424671"
                        z3="-1.892373"/>
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                        id="a7"
                        x3="2.163087"
                        y3="-0.433006"
                        z3="-2.3310"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.923771"
                        y3="-2.443909"
                        z3="-4.001942"/>
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                        id="a9"
                        x3="1.286001"
                        y3="-5.09067"
                        z3="0.018974"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.721949"
                        y3="-2.622343"
                        z3="1.286134"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.472425"
                        y3="-1.410811"
                        z3="1.848733"/>
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                        id="a12"
                        x3="-0.039696"
                        y3="-1.364662"
                        z3="3.077537"/>
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                        x3="-0.346399"
                        y3="-2.510744"
                        z3="3.844899"/>
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                        x3="-0.09936"
                        y3="-3.782549"
                        z3="3.292316"/>
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                        y3="-3.847675"
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                        z3="5.224873"/>
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                        id="a19"
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                        z3="0.385222"/>
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                        x3="-1.129537"
                        y3="-0.148028"
                        z3="-0.363204"/>
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                        x3="-1.271779"
                        y3="-1.114124"
                        z3="-1.366135"/>
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                        id="a22"
                        x3="-2.648195"
                        y3="-1.574677"
                        z3="-1.377159"/>
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                        x3="-3.04338"
                        y3="-1.921717"
                        z3="-2.812317"/>
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                        id="a24"
                        x3="-2.848823"
                        y3="-1.079139"
                        z3="-3.500336"/>
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                        z3="-2.868089"/>
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                        x3="-2.452803"
                        y3="-2.792644"
                        z3="-3.159845"/>
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                        z3="-0.491857"/>
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                        z3="0.551505"/>
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                        id="a31"
                        x3="-3.411496"
                        y3="-0.344808"
                        z3="-0.753641"/>
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                        y3="0.236243"
                        z3="0.1042"/>
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                        z3="-1.792067"/>
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                        z3="-2.40909"/>
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                        z3="-2.454731"/>
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                        z3="0.957631"/>
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                        x3="-1.449602"
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                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a83 a95" order="S"/>
                  <bond atomRefs2="a83 a94" order="S"/>
                  <bond atomRefs2="a83 a93" order="S"/>
                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a84 a91" order="S"/>
                  <bond atomRefs2="a84 a92" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a106" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a107" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a104 a109" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
               </bondArray>
               <formula concise="C40H57B3ClIrN2O6">
                  <atomArray count="40 57 3 1 1 2 6" elementType="C H B Cl Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">864.5408000000008</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H16N2.3C6H12BO2.C6H4Cl.Ir.H/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15;3*1-5(2)6(3,4)9-7-8-5;7-6-4-2-1-3-5-6;;/h5-8H,1-4H3;3*1-4H3;2-5H;;/q-1;3*+1;;-2;/rC40H57B3ClIrN2O6/c1-25-23-46-33-31(27(25)3)21-22-32-28(4)26(2)24-47(34(32)33)45(30-19-17-29(44)18-20-30,41-48-35(5,6)36(7,8)49-41,42-50-37(9,10)38(11,12)51-42)43-52-39(13,14)40(15,16)53-43/h17-24,45H,1-16H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,83,84,9,16,6,12,5,13,4,14,3,15,2,10,1,11;23,27,33,37,22,31,20,21,32;44,48,54,58,43,52,41,42,53;65,69,75,79,64,73,62,63,74;103,102,104,101,105,100,99;19;110/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);3*(1,2,3,4)(5,6)(8,9);(2,3)(4,5);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18.2;3*7+1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:110nNC3C3C3C3C3HCC3C3N2C3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHHClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s1;s19;s20;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s20s31;s31;s33;s33;s33;s31;s37;s37;s37;s19;s41;s42;s43;s44;s44;s44;s43;s48;s48;s48;s43;s41s52;s52;s54;s54;s54;s52;s58;s58;s58;s19;s62;s63;s64;s65;s65;s65;s64;s69;s69;s69;s64;s62s73;s73;s75;s75;s75;s73;s79;s79;s79;s4;s14;s9;s16;s17;s17;s17;s84;s84;s84;s83;s83;s83;s8;s8;s8;;s99;s100;s101;s19s102;s103;s100s104;s101;s102;s105;s104;s19;/rC:1.4736,-1.4456,-.67;1.2697,-2.6396,-.0542;1.5693,-3.8777,-.7037;2.1198,-3.8432,-2.0245;2.346,-2.585,-2.6166;2.0038,-1.4247,-1.8924;2.1631,-.433,-2.331;2.9238,-2.4439,-4.0019;1.286,-5.0907,.019;.7219,-2.6223,1.2861;.4724,-1.4108,1.8487;-.0397,-1.3647,3.0775;-.3464,-2.5107,3.8449;-.0994,-3.7825,3.2923;.4528,-3.8477,1.9732;.7536,-5.0764,1.2854;-.9294,-2.3403,5.2249;-.2412,-.36,3.4694;.7839,.3881,.3852;-1.1295,-.148,-.3632;-1.2718,-1.1141,-1.3661;-2.6482,-1.5747,-1.3772;-3.0434,-1.9217,-2.8123;-2.8488,-1.0791,-3.5003;-4.1177,-2.1875,-2.8681;-2.4528,-2.7926,-3.1598;-2.7,-2.8319,-.4919;-3.706,-3.2946,-.4939;-1.9725,-3.5716,-.8796;-2.417,-2.5941,.5515;-3.4115,-.3448,-.7536;-2.388,.2362,.1042;-3.7943,.7207,-1.7921;-2.9219,1.0036,-2.4091;-4.6081,.3678,-2.4547;-4.1448,1.6274,-1.262;-4.6253,-.7053,.103;-4.3454,-1.3447,.9597;-5.0887,.2189,.5018;-5.3841,-1.2372,-.5049;-.3782,1.8112,1.3516;-.6055,3.1308,.9576;-1.5959,3.7197,1.844;-1.2658,5.1998,2.0405;-.2235,5.3459,2.3766;-1.3964,5.7396,1.0817;-1.9475,5.653,2.7873;-2.9635,3.571,1.159;-3.7665,4.0571,1.7459;-2.9152,4.0544,.1633;-3.2132,2.5057,1.0074;-1.4496,2.8284,3.1404;-.9724,1.5685,2.5934;-2.7534,2.575,3.8977;-3.4934,2.0524,3.2655;-2.5529,1.9443,4.7867;-3.1928,3.5311,4.2446;-.3672,3.3367,4.1059;.5864,3.5216,3.575;-.6792,4.2707,4.6114;-.1863,2.565,4.8797;.8008,1.6005,-1.2541;1.9648,2.0394,-1.9061;1.5936,2.9397,-2.9877;1.6974,4.3686,-2.432;.9951,4.5148,-1.5891;2.7264,4.5334,-2.057;1.4838,5.1257,-3.211;2.5671,2.7476,-4.1501;3.5793,3.0857,-3.8524;2.2473,3.3464,-5.0259;2.6346,1.6866,-4.4535;.1081,2.5012,-3.2843;-.3218,2.0057,-1.992;-.8217,3.6339,-3.7226;-.4476,4.1019,-4.6546;-1.834,3.2295,-3.9212;-.9118,4.4132,-2.9445;.0073,1.3316,-4.2785;.6777,.4998,-3.992;-1.0314,.9477,-4.275;.2582,1.6504,-5.3086;2.4618,-5.0867,-2.8038;-.4275,-5.0081,4.1059;1.4952,-6.0579,-.4491;.558,-6.033,1.7806;-1.9153,-2.8417,5.3102;-1.0638,-1.2698,5.4692;-.2745,-2.7931,5.9978;-.1949,-5.9557,3.5943;-1.505,-5.0186,4.3691;.1277,-4.9938,5.0661;1.8667,-5.1293,-3.7392;2.2866,-6.0213,-2.2475;3.5268,-5.0676,-3.1121;2.2942,-2.9623,-4.7538;3.9343,-2.8975,-4.0651;3.0032,-1.3793,-4.2922;7.2732,-.2119,2.3215;5.5972,.0788,1.852;4.5764,-.0754,2.801;3.2452,.1498,2.4092;2.9072,.5133,1.0881;3.9648,.6954,.1732;5.304,.4697,.5373;4.8196,-.3676,3.8307;2.456,.0278,3.1641;6.1145,.5979,-.1921;3.7424,1.0182,-.851;1.5213,1.6125,1.1687;/R:/0/N:17,8,84,83,23,27,33,37,44,48,54,58,65,69,75,79,101,105,102,104,16,9,12,6,13,5,14,4,100,103,15,3,10,2,22,31,43,52,64,73,20,41,62,99,19,11,1,21,32,42,53,63,74/E:(5,6,7,8,9,10,11,12,13,14,15,16)(17,18)(19,20)(35,36,37,38,39,40)(41,42,43)(48,49,50,51,52,53)/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,46.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-3</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">0.720000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.280000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.580000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.580000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.420000</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">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">3266</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">ir-borylation-CH11_idppts_high_sp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">408</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8799.6302968470 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">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">1.000e-05</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-08</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">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</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">1.003e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.541 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">0.479 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.043 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
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                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">RI-B2K-PLYP def2-TZVP def2/J def2-TZVP/C TightSCF RIJCOSX CPCM(THF) pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3700</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
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                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a83 a95" order="S"/>
                  <bond atomRefs2="a83 a94" order="S"/>
                  <bond atomRefs2="a83 a93" order="S"/>
                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a84 a91" order="S"/>
                  <bond atomRefs2="a84 a92" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a106" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a107" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a104 a109" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
               </bondArray>
               <formula concise="C40H57B3ClIrN2O6">
                  <atomArray count="40 57 3 1 1 2 6" elementType="C H B Cl Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">864.5408000000008</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H16N2.3C6H12BO2.C6H4Cl.Ir.H/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15;3*1-5(2)6(3,4)9-7-8-5;7-6-4-2-1-3-5-6;;/h5-8H,1-4H3;3*1-4H3;2-5H;;/q-1;3*+1;;-2;/rC40H57B3ClIrN2O6/c1-25-23-46-33-31(27(25)3)21-22-32-28(4)26(2)24-47(34(32)33)45(30-19-17-29(44)18-20-30,41-48-35(5,6)36(7,8)49-41,42-50-37(9,10)38(11,12)51-42)43-52-39(13,14)40(15,16)53-43/h17-24,45H,1-16H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,17,83,84,9,16,6,12,5,13,4,14,3,15,2,10,1,11;23,27,33,37,22,31,20,21,32;44,48,54,58,43,52,41,42,53;65,69,75,79,64,73,62,63,74;103,102,104,101,105,100,99;19;110/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);3*(1,2,3,4)(5,6)(8,9);(2,3)(4,5);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18.2;3*7+1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:110nNC3C3C3C3C3HCC3C3N2C3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHHClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s1;s19;s20;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s20s31;s31;s33;s33;s33;s31;s37;s37;s37;s19;s41;s42;s43;s44;s44;s44;s43;s48;s48;s48;s43;s41s52;s52;s54;s54;s54;s52;s58;s58;s58;s19;s62;s63;s64;s65;s65;s65;s64;s69;s69;s69;s64;s62s73;s73;s75;s75;s75;s73;s79;s79;s79;s4;s14;s9;s16;s17;s17;s17;s84;s84;s84;s83;s83;s83;s8;s8;s8;;s99;s100;s101;s19s102;s103;s100s104;s101;s102;s105;s104;s19;/rC:1.4736,-1.4456,-.67;1.2697,-2.6396,-.0542;1.5693,-3.8777,-.7037;2.1198,-3.8432,-2.0245;2.346,-2.585,-2.6166;2.0038,-1.4247,-1.8924;2.1631,-.433,-2.331;2.9238,-2.4439,-4.0019;1.286,-5.0907,.019;.7219,-2.6223,1.2861;.4724,-1.4108,1.8487;-.0397,-1.3647,3.0775;-.3464,-2.5107,3.8449;-.0994,-3.7825,3.2923;.4528,-3.8477,1.9732;.7536,-5.0764,1.2854;-.9294,-2.3403,5.2249;-.2412,-.36,3.4694;.7839,.3881,.3852;-1.1295,-.148,-.3632;-1.2718,-1.1141,-1.3661;-2.6482,-1.5747,-1.3772;-3.0434,-1.9217,-2.8123;-2.8488,-1.0791,-3.5003;-4.1177,-2.1875,-2.8681;-2.4528,-2.7926,-3.1598;-2.7,-2.8319,-.4919;-3.706,-3.2946,-.4939;-1.9725,-3.5716,-.8796;-2.417,-2.5941,.5515;-3.4115,-.3448,-.7536;-2.388,.2362,.1042;-3.7943,.7207,-1.7921;-2.9219,1.0036,-2.4091;-4.6081,.3678,-2.4547;-4.1448,1.6274,-1.262;-4.6253,-.7053,.103;-4.3454,-1.3447,.9597;-5.0887,.2189,.5018;-5.3841,-1.2372,-.5049;-.3782,1.8112,1.3516;-.6055,3.1308,.9576;-1.5959,3.7197,1.844;-1.2658,5.1998,2.0405;-.2235,5.3459,2.3766;-1.3964,5.7396,1.0817;-1.9475,5.653,2.7873;-2.9635,3.571,1.159;-3.7665,4.0571,1.7459;-2.9152,4.0544,.1633;-3.2132,2.5057,1.0074;-1.4496,2.8284,3.1404;-.9724,1.5685,2.5934;-2.7534,2.575,3.8977;-3.4934,2.0524,3.2655;-2.5529,1.9443,4.7867;-3.1928,3.5311,4.2446;-.3672,3.3367,4.1059;.5864,3.5216,3.575;-.6792,4.2707,4.6114;-.1863,2.565,4.8797;.8008,1.6005,-1.2541;1.9648,2.0394,-1.9061;1.5936,2.9397,-2.9877;1.6974,4.3686,-2.432;.9951,4.5148,-1.5891;2.7264,4.5334,-2.057;1.4838,5.1257,-3.211;2.5671,2.7476,-4.1501;3.5793,3.0857,-3.8524;2.2473,3.3464,-5.0259;2.6346,1.6866,-4.4535;.1081,2.5012,-3.2843;-.3218,2.0057,-1.992;-.8217,3.6339,-3.7226;-.4476,4.1019,-4.6546;-1.834,3.2295,-3.9212;-.9118,4.4132,-2.9445;.0073,1.3316,-4.2785;.6777,.4998,-3.992;-1.0314,.9477,-4.275;.2582,1.6504,-5.3086;2.4618,-5.0867,-2.8038;-.4275,-5.0081,4.1059;1.4952,-6.0579,-.4491;.558,-6.033,1.7806;-1.9153,-2.8417,5.3102;-1.0638,-1.2698,5.4692;-.2745,-2.7931,5.9978;-.1949,-5.9557,3.5943;-1.505,-5.0186,4.3691;.1277,-4.9938,5.0661;1.8667,-5.1293,-3.7392;2.2866,-6.0213,-2.2475;3.5268,-5.0676,-3.1121;2.2942,-2.9623,-4.7538;3.9343,-2.8975,-4.0651;3.0032,-1.3793,-4.2922;7.2732,-.2119,2.3215;5.5972,.0788,1.852;4.5764,-.0754,2.801;3.2452,.1498,2.4092;2.9072,.5133,1.0881;3.9648,.6954,.1732;5.304,.4697,.5373;4.8196,-.3676,3.8307;2.456,.0278,3.1641;6.1145,.5979,-.1921;3.7424,1.0182,-.851;1.5213,1.6125,1.1687;/R:/0/N:17,8,84,83,23,27,33,37,44,48,54,58,65,69,75,79,101,105,102,104,16,9,12,6,13,5,14,4,100,103,15,3,10,2,22,31,43,52,64,73,20,41,62,99,19,11,1,21,32,42,53,63,74/E:(5,6,7,8,9,10,11,12,13,14,15,16)(17,18)(19,20)(35,36,37,38,39,40)(41,42,43)(48,49,50,51,52,53)/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,46.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4070</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">N C H Ir B O Cl</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="7"
                            units="nonsi:angstrom">1.8600 2.0400 1.3200 2.4000 2.3040 1.8240 2.1000</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">5433</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6140.0123</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2810.8329</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2752.30380712</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8799.63029685</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11551.93410397</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-21344.24290825</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9792.30880428</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03940871</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5426.15175103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2673.84794391</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02934193</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">203.999951643469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">203.999951643469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">407.999903286938</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-95.226724257108</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-8.082288819878</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-103.309013076987</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2000">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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200.5855 201.5738 202.0596 202.6129 206.3329 207.0948 207.3739 208.1442 208.3875 209.3664 211.3147 211.5588 211.7767 212.1770 212.5598 213.1891 305.5085 307.5589 321.9189 431.0116 438.8882 441.1559 622.3820 627.1817 627.6739 628.1695 628.3296 628.5284 628.6631 628.7353 628.8537 629.4578 629.9404 630.2264 630.4473 630.8993 631.2506 631.4200 631.7829 632.6006 634.0333 634.8017 635.5111 636.1540 636.6451 637.6704 638.1822 638.6008 639.1251 639.1565 639.6862 640.1041 642.0366 643.7309 644.7365 645.2049 646.4572 646.9725 648.3702 652.7314 657.2266 664.3843 715.7807 917.6915 920.4040 1106.5254 1114.7372 1139.5594 1233.3980 1234.8625 1235.4152 1236.6514 1238.3509 1240.2025 1630.5980 9853.3644</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="110">-0.330589 0.204044 0.168687 -0.071109 0.102180 -0.089674 0.179065 -0.419107 -0.310749 0.252522 -0.409053 -0.124033 0.129952 -0.078400 0.221286 -0.299122 -0.405254 0.183795 1.689831 -0.361361 -0.485306 0.322028 -0.401083 0.132592 0.129842 0.124848 -0.451128 0.137627 0.125945 0.137223 0.347758 -0.473127 -0.456801 0.136792 0.134228 0.131458 -0.400808 0.130778 0.130307 0.130680 0.180924 -0.476727 0.358174 -0.395385 0.132599 0.127544 0.130339 -0.460124 0.131919 0.125870 0.143883 0.305325 -0.501441 -0.409511 0.135737 0.125904 0.131982 -0.444787 0.139861 0.136182 0.129119 -0.196174 -0.476462 0.327392 -0.445488 0.140067 0.129471 0.135263 -0.400982 0.128679 0.132609 0.130459 0.328921 -0.475667 -0.404060 0.130963 0.129852 0.133921 -0.447029 0.131228 0.131714 0.137871 -0.391152 -0.390852 0.147520 0.147734 0.141700 0.147269 0.142653 0.143867 0.150445 0.150406 0.153050 0.144560 0.150110 0.143408 0.148240 0.150302 -0.168274 0.218827 -0.285499 -0.148052 -0.231519 -0.048895 -0.300281 0.151517 0.140502 0.149756 0.158676 0.117279</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="110">0.200813 -0.092272 -0.068157 -0.059078 -0.136971 -0.106081 0.163800 -0.240812 -0.099499 -0.100370 0.190482 -0.119083 -0.139375 -0.063135 -0.069041 -0.099540 -0.241561 0.160780 0.569136 -0.836278 0.291003 -0.284235 -0.248884 0.124190 0.127106 0.124708 -0.247044 0.124398 0.125463 0.129071 -0.278443 0.299403 -0.247293 0.127949 0.124186 0.124840 -0.248968 0.124609 0.124654 0.127263 -0.899119 0.299081 -0.278246 -0.249210 0.124778 0.125373 0.127522 -0.249807 0.123549 0.125328 0.129020 -0.279260 0.289445 -0.248720 0.125910 0.124442 0.127898 -0.248216 0.128747 0.125451 0.124412 -0.871134 0.278164 -0.282899 -0.247444 0.128823 0.125132 0.124740 -0.249164 0.125549 0.128036 0.123723 -0.284422 0.305672 -0.248463 0.127264 0.124399 0.125472 -0.245592 0.125327 0.124592 0.125208 -0.229492 -0.230426 0.156521 0.156459 0.132595 0.132189 0.132597 0.128083 0.139216 0.139313 0.140066 0.128367 0.139526 0.133178 0.133349 0.131863 0.311446 -0.421553 -0.161192 -0.160629 -0.213696 -0.152897 -0.160424 0.149197 0.149548 0.149016 0.153305 0.225383</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="110">N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="110">7.3306 5.7960 5.8313 6.0711 5.8978 6.0897 0.8209 6.4191 6.3107 5.7475 7.4091 6.1240 5.8700 6.0784 5.7787 6.2991 6.4053 0.8162 15.3102 5.3614 8.4853 5.6780 6.4011 0.8674 0.8702 0.8752 6.4511 0.8624 0.8741 0.8628 5.6522 8.4731 6.4568 0.8632 0.8658 0.8685 6.4008 0.8692 0.8697 0.8693 4.8191 8.4767 5.6418 6.3954 0.8674 0.8725 0.8697 6.4601 0.8681 0.8741 0.8561 5.6947 8.5014 6.4095 0.8643 0.8741 0.8680 6.4448 0.8601 0.8638 0.8709 5.1962 8.4765 5.6726 6.4455 0.8599 0.8705 0.8647 6.4010 0.8713 0.8674 0.8695 5.6711 8.4757 6.4041 0.8690 0.8701 0.8661 6.4470 0.8688 0.8683 0.8621 6.3912 6.3909 0.8525 0.8523 0.8583 0.8527 0.8573 0.8561 0.8496 0.8496 0.8470 0.8554 0.8499 0.8566 0.8518 0.8497 17.1683 5.7812 6.2855 6.1481 6.2315 6.0489 6.3003 0.8485 0.8595 0.8502 0.8413 0.8827</array>
                     <array dataType="xsd:double" dictRef="o:za" size="110">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 17.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 5.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 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 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="110">-0.3306 0.2040 0.1687 -0.0711 0.1022 -0.0897 0.1791 -0.4191 -0.3107 0.2525 -0.4091 -0.1240 0.1300 -0.0784 0.2213 -0.2991 -0.4053 0.1838 1.6898 -0.3614 -0.4853 0.3220 -0.4011 0.1326 0.1298 0.1248 -0.4511 0.1376 0.1259 0.1372 0.3478 -0.4731 -0.4568 0.1368 0.1342 0.1315 -0.4008 0.1308 0.1303 0.1307 0.1809 -0.4767 0.3582 -0.3954 0.1326 0.1275 0.1303 -0.4601 0.1319 0.1259 0.1439 0.3053 -0.5014 -0.4095 0.1357 0.1259 0.1320 -0.4448 0.1399 0.1362 0.1291 -0.1962 -0.4765 0.3274 -0.4455 0.1401 0.1295 0.1353 -0.4010 0.1287 0.1326 0.1305 0.3289 -0.4757 -0.4041 0.1310 0.1299 0.1339 -0.4470 0.1312 0.1317 0.1379 -0.3912 -0.3909 0.1475 0.1477 0.1417 0.1473 0.1427 0.1439 0.1504 0.1504 0.1530 0.1446 0.1501 0.1434 0.1482 0.1503 -0.1683 0.2188 -0.2855 -0.1481 -0.2315 -0.0489 -0.3003 0.1515 0.1405 0.1498 0.1587 0.1173</array>
                     <array dataType="xsd:double" dictRef="o:va" size="110">2.8288 3.7550 3.5223 3.6445 3.5999 3.9534 0.9688 3.8481 3.8803 3.6332 2.7197 3.9309 3.5694 3.6349 3.4860 3.8770 3.8508 0.9767 3.0014 3.5427 1.9794 3.7087 3.8711 0.9650 0.9701 0.9727 3.8814 0.9634 0.9753 0.9605 3.6119 1.9710 3.8823 0.9716 0.9626 0.9693 3.8570 0.9658 0.9678 0.9699 3.6802 2.0067 3.6334 3.8564 0.9658 0.9727 0.9700 3.8659 0.9629 0.9760 0.9737 3.6971 1.9552 3.8679 0.9638 0.9720 0.9697 3.8769 0.9616 0.9641 0.9725 3.9301 1.9616 3.6614 3.8677 0.9655 0.9747 0.9632 3.8608 0.9724 0.9697 0.9655 3.6354 1.9710 3.8607 0.9692 0.9675 0.9660 3.9098 0.9588 0.9729 0.9622 3.8494 3.8526 0.9778 0.9775 0.9590 0.9666 0.9583 0.9725 0.9594 0.9595 0.9592 0.9719 0.9596 0.9588 0.9581 0.9649 1.0941 3.6798 3.9773 3.8549 3.5754 3.6868 3.9963 0.9758 0.9586 0.9788 0.9716 1.0150</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="110">2.8288 3.7550 3.5223 3.6445 3.5999 3.9534 0.9688 3.8481 3.8803 3.6332 2.7197 3.9309 3.5694 3.6349 3.4860 3.8770 3.8508 0.9767 3.0014 3.5427 1.9794 3.7087 3.8711 0.9650 0.9701 0.9727 3.8814 0.9634 0.9753 0.9605 3.6119 1.9710 3.8823 0.9716 0.9626 0.9693 3.8570 0.9658 0.9678 0.9699 3.6802 2.0067 3.6334 3.8564 0.9658 0.9727 0.9700 3.8659 0.9629 0.9760 0.9737 3.6971 1.9552 3.8679 0.9638 0.9720 0.9697 3.8769 0.9616 0.9641 0.9725 3.9301 1.9616 3.6614 3.8677 0.9655 0.9747 0.9632 3.8608 0.9724 0.9697 0.9655 3.6354 1.9710 3.8607 0.9692 0.9675 0.9660 3.9098 0.9588 0.9729 0.9622 3.8494 3.8526 0.9778 0.9775 0.9590 0.9666 0.9583 0.9725 0.9594 0.9595 0.9592 0.9719 0.9596 0.9588 0.9581 0.9649 1.0941 3.6798 3.9773 3.8549 3.5754 3.6868 3.9963 0.9758 0.9586 0.9788 0.9716 1.0150</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="110">-0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -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="125">1.0683 1.4698 0.1447 1.3468 1.1783 0.1584 1.2101 1.0845 1.4314 0.9236 1.3240 0.9093 0.9577 0.9810 0.9774 0.9882 1.7195 0.9904 0.9852 1.3387 1.4720 -0.1460 0.2054 1.3115 0.9599 1.4213 0.9220 1.2112 0.9249 1.0784 0.9889 0.9780 0.9868 0.9790 0.1270 0.4996 0.6562 0.5935 0.4118 1.1560 1.0557 0.5041 0.4376 0.8515 0.9295 0.9184 0.9247 0.9817 0.9828 0.9815 0.9745 0.9845 0.9902 0.8095 0.8977 0.9206 0.9963 0.9759 0.9827 0.9814 0.9825 0.9836 1.0920 1.0644 0.2276 0.1536 0.8405 0.9276 0.9036 0.9199 0.9797 0.9824 0.9814 0.9737 0.9824 0.9950 0.8378 0.9319 0.9179 0.9801 0.9820 0.9828 0.9887 0.9750 0.9853 1.0915 1.0912 0.1895 0.8378 0.9210 0.9256 0.9084 0.9903 0.9835 0.9751 0.9822 0.9827 0.9806 0.8484 0.9171 0.9181 0.9840 0.9816 0.9832 0.9864 0.9862 0.9761 0.9784 0.9882 0.9751 0.9896 0.9765 0.9770 0.9052 1.3784 1.3812 1.4110 0.9826 1.3563 0.9805 1.3116 0.2239 1.3993 0.9570 0.9847</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="125">0 1 0 5 0 18 1 2 1 9 1 10 2 3 2 8 3 4 3 82 4 5 4 7 5 6 7 95 7 96 7 97 8 15 8 84 9 10 9 14 10 11 10 18 10 19 11 12 11 17 12 13 12 16 13 14 13 83 14 15 15 85 16 86 16 87 16 88 18 19 18 40 18 61 18 102 18 109 19 20 19 31 19 40 19 61 20 21 21 22 21 26 21 30 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 40 52 40 61 40 109 41 42 42 43 42 47 42 51 43 44 43 45 43 46 47 48 47 49 47 50 51 52 51 53 51 57 53 54 53 55 53 56 57 58 57 59 57 60 61 62 61 73 61 109 62 63 63 64 63 68 63 72 64 65 64 66 64 67 68 69 68 70 68 71 72 73 72 74 72 78 74 75 74 76 74 77 78 79 78 80 78 81 82 92 82 93 82 94 83 89 83 90 83 91 98 99 99 100 99 104 100 101 100 105 101 102 101 106 102 103 102 109 103 104 103 108 104 107</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-2756.749811369</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2756.749811368857</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-88.33826 86.07680 -2.26146 -53.46237 49.57654 -3.88583 -45.26363 44.68007 -0.58356</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.53370</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.52375</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
