<?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/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.216806"
                        y3="0.340144"
                        z3="1.804076"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.180577"
                        y3="1.132942"
                        z3="2.941688"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.049277"
                        y3="1.680796"
                        z3="3.336339"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.171247"
                        y3="1.465715"
                        z3="2.567943"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.087771"
                        y3="0.68814"
                        z3="1.382203"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.11231"
                        y3="0.102219"
                        z3="1.059294"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.116279"
                        y3="2.270551"
                        z3="4.25449"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.088162"
                        y3="1.290059"
                        z3="3.525673"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.139286"
                        y3="1.877984"
                        z3="2.857093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.181145"
                        y3="0.542284"
                        z3="0.471236"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.149322"
                        y3="0.916093"
                        z3="0.829457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.49698"
                        y3="-0.296759"
                        z3="1.341904"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.532955"
                        y3="-1.343067"
                        z3="1.693367"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.373875"
                        y3="0.228599"
                        z3="1.751563"/>
                  <atom elementType="P"
                        id="a15"
                        x3="-2.130495"
                        y3="-0.991942"
                        z3="-0.482191"/>
                  <atom elementType="P"
                        id="a16"
                        x3="2.497527"
                        y3="-0.413531"
                        z3="-0.508794"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.331377"
                        y3="-1.782516"
                        z3="-2.611649"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.370223"
                        y3="-2.199286"
                        z3="-3.693977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.104919"
                        y3="1.691661"
                        z3="-1.157253"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.338223"
                        y3="-0.755372"
                        z3="-1.831258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.903054"
                        y3="-2.334992"
                        z3="0.501804"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.049507"
                        y3="1.246762"
                        z3="-1.043789"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.909471"
                        y3="-1.500918"
                        z3="-0.892679"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.562325"
                        y3="-2.741999"
                        z3="-0.075319"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.769033"
                        y3="-3.77099"
                        z3="0.428311"/>
                  <atom elementType="Re"
                        id="a26"
                        x3="0.245249"
                        y3="-1.031638"
                        z3="-0.853202"/>
                  <atom elementType="N"
                        id="a27"
                        x3="-0.262547"
                        y3="0.952599"
                        z3="-1.550782"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.692409"
                        y3="3.03277"
                        z3="-1.300714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.095156"
                        y3="1.272309"
                        z3="-2.14202"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.031402"
                        y3="1.514651"
                        z3="-0.62492"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.294828"
                        y3="1.979406"
                        z3="-0.723569"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.006678"
                        y3="-1.564768"
                        z3="-1.986002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.683888"
                        y3="-2.507054"
                        z3="-0.512607"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.85377"
                        y3="-1.137018"
                        z3="-0.460727"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.631132"
                        y3="2.980454"
                        z3="-1.873318"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.979751"
                        y3="3.658881"
                        z3="-1.863817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.895935"
                        y3="3.496704"
                        z3="-0.327639"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.990109"
                        y3="0.057129"
                        z3="-2.482404"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.331786"
                        y3="-0.505437"
                        z3="-1.427454"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.407393"
                        y3="-1.677124"
                        z3="-2.425971"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.912478"
                        y3="-3.260153"
                        z3="-0.096254"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.932869"
                        y3="-2.087392"
                        z3="0.802829"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.294674"
                        y3="-2.516898"
                        z3="1.399041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
               </bondArray>
               <formula concise="C15H21N2O2P2Re">
                  <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.32722199999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2168,.3401,1.8041;1.1806,1.1329,2.9417;-.0493,1.6808,3.3363;-1.1712,1.4657,2.5679;-1.0878,.6881,1.3822;.1123,.1022,1.0593;-.1163,2.2706,4.2545;2.0882,1.2901,3.5257;-2.1393,1.878,2.8571;-2.1811,.5423,.4712;-3.1493,.9161,.8295;2.497,-.2968,1.3419;2.533,-1.3431,1.6934;3.3739,.2286,1.7516;-2.1305,-.9919,-.4822;2.4975,-.4135,-.5088;.3314,-1.7825,-2.6116;.3702,-2.1993,-3.694;-1.1049,1.6917,-1.1573;-3.3382,-.7554,-1.8313;-2.9031,-2.335,.5018;3.0495,1.2468,-1.0438;3.9095,-1.5009,-.8927;.5623,-2.742,-.0753;.769,-3.771,.4283;.2452,-1.0316,-.8532;-.2625,.9526,-1.5508;-1.6924,3.0328,-1.3007;3.0952,1.2723,-2.142;4.0314,1.5147,-.6249;2.2948,1.9794,-.7236;4.0067,-1.5648,-1.986;3.6839,-2.5071,-.5126;4.8538,-1.137,-.4607;-2.6311,2.9805,-1.8733;-.9798,3.6589,-1.8638;-1.8959,3.4967,-.3276;-2.9901,.0571,-2.4824;-4.3318,-.5054,-1.4275;-3.4074,-1.6771,-2.426;-2.9125,-3.2602,-.0963;-3.9329,-2.0874,.8028;-2.2947,-2.5169,1.399;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1353</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">reaction-18_nebts_pbe0</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">439</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2472.3462889582 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">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">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">5.004e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.026 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">0.012 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.038 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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1353</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">reaction-18_nebts_pbe0</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">439</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2474.1423979402 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">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">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">4.881e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.026 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">0.012 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.043 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX NEB-TS TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">neb</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "reaction-18_PROD_pbe0.xyz"</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">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.220642"
                              y3="0.333123"
                              z3="1.805629"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.188765"
                              y3="1.127095"
                              z3="2.942119"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.037335"
                              y3="1.690057"
                              z3="3.329639"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.159587"
                              y3="1.479647"
                              z3="2.561441"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.083028"
                              y3="0.690792"
                              z3="1.381456"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.116209"
                              y3="0.101842"
                              z3="1.058674"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.10067"
                              y3="2.287491"
                              z3="4.243093"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.096356"
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                              z3="-1.482943"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.388233"
                              y3="-1.663035"
                              z3="-2.442317"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.901098"
                              y3="-3.265986"
                              z3="-0.12662"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.938454"
                              y3="-2.085445"
                              z3="0.747161"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.312041"
                              y3="-2.50616"
                              z3="1.375594"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2275,.3493,1.7952;1.2047,1.1701,2.9118;-.017,1.7543,3.2858;-1.1445,1.5222,2.5346;-1.0811,.6929,1.3796;.1207,.1076,1.0544;-.071,2.3869,4.1758;2.1149,1.3337,3.4893;-2.1054,1.9613,2.8083;-2.1898,.51,.5072;-3.1571,.8885,.8584;2.4964,-.3191,1.3475;2.502,-1.3664,1.6982;3.3822,.1831,1.7663;-2.1222,-.9838,-.4916;2.5135,-.4329,-.5023;.3475,-1.7663,-2.6244;.396,-2.1888,-3.7042;-1.1311,1.7085,-1.1557;-3.3039,-.7326,-1.8629;-2.9047,-2.338,.4654;3.1038,1.2176,-1.0262;3.9131,-1.5435,-.8677;.5594,-2.7267,-.0994;.7598,-3.7619,.3936;.2539,-1.016,-.8668;-.2801,.9866,-1.5478;-1.8177,2.9994,-1.2213;3.1657,1.246,-2.1236;4.0852,1.4643,-.593;2.36,1.9635,-.7113;4.029,-1.6085,-1.9592;3.6687,-2.5471,-.4916;4.8549,-1.1929,-.4191;-2.8085,2.8778,-1.6834;-1.2206,3.6838,-1.8456;-1.9434,3.4308,-.2197;-2.9232,.0559,-2.5257;-4.2978,-.4489,-1.4829;-3.3882,-1.663,-2.4423;-2.9011,-3.266,-.1266;-3.9385,-2.0854,.7472;-2.312,-2.5062,1.3756;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.230545"
                              y3="0.356476"
                              z3="1.792323"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.209336"
                              y3="1.188661"
                              z3="2.900373"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.011958"
                              y3="1.776196"
                              z3="3.270683"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.141245"
                              y3="1.533624"
                              z3="2.525659"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.079203"
                              y3="0.691462"
                              z3="1.379771"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.122815"
                              y3="0.107049"
                              z3="1.055383"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.063857"
                              y3="2.420951"
                              z3="4.152015"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.120743"
                              y3="1.359872"
                              z3="3.473669"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.101783"
                              y3="1.975621"
                              z3="2.796038"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.188929"
                              y3="0.501171"
                              z3="0.511243"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.156276"
                              y3="0.882637"
                              z3="0.858349"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.498186"
                              y3="-0.316137"
                              z3="1.348646"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.500202"
                              y3="-1.362132"
                              z3="1.703318"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.385017"
                              y3="0.184834"
                              z3="1.766433"/>
                        <atom elementType="P"
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                              x3="-2.118943"
                              y3="-0.985768"
                              z3="-0.495854"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.517369"
                              y3="-0.437798"
                              z3="-0.5007"/>
                        <atom elementType="C"
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                              x3="0.352133"
                              y3="-1.760344"
                              z3="-2.625255"/>
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                              x3="0.403907"
                              y3="-2.184875"
                              z3="-3.704105"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.140364"
                              y3="1.715736"
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                        <atom elementType="C"
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                              x3="-3.293975"
                              y3="-0.725894"
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                        <atom elementType="C"
                              id="a21"
                              x3="-2.904698"
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                        <atom elementType="C"
                              id="a22"
                              x3="3.120701"
                              y3="1.205538"
                              z3="-1.032208"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.910905"
                              y3="-1.559911"
                              z3="-0.855468"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.55718"
                              y3="-2.725069"
                              z3="-0.104677"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.753488"
                              y3="-3.762658"
                              z3="0.385196"/>
                        <atom elementType="Re"
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                              x3="0.255779"
                              y3="-1.011891"
                              z3="-0.867158"/>
                        <atom elementType="N"
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                              x3="-0.286021"
                              y3="1.000366"
                              z3="-1.542808"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.84917"
                              y3="2.995028"
                              z3="-1.186652"/>
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                              id="a29"
                              x3="3.185323"
                              y3="1.227215"
                              z3="-2.129588"/>
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                              id="a30"
                              x3="4.102807"
                              y3="1.447679"
                              z3="-0.598091"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.381123"
                              y3="1.958128"
                              z3="-0.723251"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.030703"
                              y3="-1.632403"
                              z3="-1.946084"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.659514"
                              y3="-2.55976"
                              z3="-0.473923"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.853055"
                              y3="-1.211961"
                              z3="-0.405399"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.852306"
                              y3="2.856971"
                              z3="-1.61595"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.2850"
                              y3="3.692819"
                              z3="-1.826475"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.949604"
                              y3="3.419218"
                              z3="-0.17888"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.903583"
                              y3="0.057151"
                              z3="-2.535509"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.287473"
                              y3="-0.433395"
                              z3="-1.49737"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.38313"
                              y3="-1.657177"
                              z3="-2.449246"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.896265"
                              y3="-3.271194"
                              z3="-0.14585"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.940277"
                              y3="-2.094871"
                              z3="0.726079"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.316771"
                              y3="-2.515516"
                              z3="1.362463"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2305,.3565,1.7923;1.2093,1.1887,2.9004;-.012,1.7762,3.2707;-1.1412,1.5336,2.5257;-1.0792,.6915,1.3798;.1228,.107,1.0554;-.0639,2.421,4.152;2.1207,1.3599,3.4737;-2.1018,1.9756,2.796;-2.1889,.5012,.5112;-3.1563,.8826,.8583;2.4982,-.3161,1.3486;2.5002,-1.3621,1.7033;3.385,.1848,1.7664;-2.1189,-.9858,-.4959;2.5174,-.4378,-.5007;.3521,-1.7603,-2.6253;.4039,-2.1849,-3.7041;-1.1404,1.7157,-1.145;-3.294,-.7259,-1.8717;-2.9047,-2.3457,.4496;3.1207,1.2055,-1.0322;3.9109,-1.5599,-.8555;.5572,-2.7251,-.1047;.7535,-3.7627,.3852;.2558,-1.0119,-.8672;-.286,1.0004,-1.5428;-1.8492,2.995,-1.1867;3.1853,1.2272,-2.1296;4.1028,1.4477,-.5981;2.3811,1.9581,-.7233;4.0307,-1.6324,-1.9461;3.6595,-2.5598,-.4739;4.8531,-1.212,-.4054;-2.8523,2.857,-1.6159;-1.285,3.6928,-1.8265;-1.9496,3.4192,-.1789;-2.9036,.0572,-2.5355;-4.2875,-.4334,-1.4974;-3.3831,-1.6572,-2.4492;-2.8963,-3.2712,-.1459;-3.9403,-2.0949,.7261;-2.3168,-2.5155,1.3625;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.366545"
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                        <atom elementType="C"
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                        <atom elementType="C"
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                              x3="-1.139404"
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                        <atom elementType="C"
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                              y3="0.109758"
                              z3="1.055985"/>
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                              id="a7"
                              x3="-0.058446"
                              y3="2.44964"
                              z3="4.13372"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.126076"
                              y3="1.386237"
                              z3="3.459153"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.100326"
                              y3="1.984493"
                              z3="2.790496"/>
                        <atom elementType="C"
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                              x3="-2.19005"
                              y3="0.494492"
                              z3="0.517687"/>
                        <atom elementType="H"
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                              y3="0.875891"
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                        <atom elementType="C"
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                              x3="2.500459"
                              y3="-0.309788"
                              z3="1.349159"/>
                        <atom elementType="H"
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                              x3="2.499613"
                              y3="-1.354315"
                              z3="1.708292"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.388151"
                              y3="0.190508"
                              z3="1.765726"/>
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                              y3="-0.440782"
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                              id="a17"
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                              y3="-1.753927"
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                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-0.392258"
                              z3="-1.529152"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.368721"
                              y3="-1.622875"
                              z3="-2.477811"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.883274"
                              y3="-3.276043"
                              z3="-0.227136"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.942705"
                              y3="-2.126726"
                              z3="0.662068"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.324225"
                              y3="-2.558604"
                              z3="1.307203"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.24,.392,1.7824;1.2173,1.251,2.8696;-.0073,1.8335,3.2366;-1.1409,1.557,2.5102;-1.0761,.6915,1.3821;.1301,.1168,1.0574;-.0581,2.5017,4.1003;2.1315,1.4477,3.4301;-2.1045,1.9929,2.7797;-2.1882,.4817,.5225;-3.156,.8671,.8634;2.5077,-.2861,1.3499;2.507,-1.3263,1.7218;3.3953,.2187,1.761;-2.1109,-.9852,-.5106;2.5318,-.4449,-.4973;.3758,-1.7359,-2.6259;.4428,-2.1697,-3.7001;-1.1654,1.7218,-1.1232;-3.272,-.6957,-1.8944;-2.9031,-2.3674,.3929;3.1835,1.166,-1.0679;3.8971,-1.6138,-.8125;.5436,-2.7128,-.1191;.7139,-3.7578,.365;.2645,-.9925,-.8665;-.2884,1.0369,-1.5261;-1.9352,2.964,-1.0862;3.2562,1.1528,-2.165;4.1688,1.3949,-.6338;2.4604,1.9456,-.7884;4.0255,-1.7204,-1.8993;3.6176,-2.596,-.4051;4.8439,-1.2771,-.3632;-2.9789,2.7692,-1.3703;-1.4952,3.6928,-1.7852;-1.9268,3.379,-.0685;-2.8632,.0833,-2.5517;-4.2656,-.3923,-1.5292;-3.3687,-1.6229,-2.4778;-2.8833,-3.276,-.2271;-3.9427,-2.1267,.6621;-2.3242,-2.5586,1.3072;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.238991"
                              y3="0.394978"
                              z3="1.781442"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.214953"
                              y3="1.252875"
                              z3="2.869445"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.01061"
                              y3="1.832879"
                              z3="3.237376"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.143869"
                              y3="1.555432"
                              z3="2.510694"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.077793"
                              y3="0.691379"
                              z3="1.381588"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.129348"
                              y3="0.118624"
                              z3="1.056416"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.062457"
                              y3="2.499603"
                              z3="4.102103"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.12886"
                              y3="1.450562"
                              z3="3.430014"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.108178"
                              y3="1.9892"
                              z3="2.781108"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.189537"
                              y3="0.481523"
                              z3="0.521449"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.157518"
                              y3="0.86635"
                              z3="0.862592"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.507891"
                              y3="-0.281261"
                              z3="1.348969"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.509497"
                              y3="-1.320772"
                              z3="1.722675"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.394585"
                              y3="0.225991"
                              z3="1.758853"/>
                        <atom elementType="P"
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                              x3="-2.111374"
                              y3="-0.985122"
                              z3="-0.511929"/>
                        <atom elementType="P"
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                              x3="2.531965"
                              y3="-0.443806"
                              z3="-0.49803"/>
                        <atom elementType="C"
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                              x3="0.37859"
                              y3="-1.736612"
                              z3="-2.626221"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.447763"
                              y3="-2.171702"
                              z3="-3.699814"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.16482"
                              y3="1.720473"
                              z3="-1.124781"/>
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                              id="a20"
                              x3="-3.273557"
                              y3="-0.696222"
                              z3="-1.89504"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.902346"
                              y3="-2.368316"
                              z3="0.390932"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.185997"
                              y3="1.16462"
                              z3="-1.072777"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.895508"
                              y3="-1.615555"
                              z3="-0.810648"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.542836"
                              y3="-2.710958"
                              z3="-0.117864"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.710839"
                              y3="-3.755173"
                              z3="0.368583"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.264722"
                              y3="-0.991687"
                              z3="-0.867241"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.286591"
                              y3="1.036917"
                              z3="-1.52663"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.931528"
                              y3="2.964475"
                              z3="-1.081607"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.259443"
                              y3="1.14754"
                              z3="-2.169816"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.171225"
                              y3="1.393821"
                              z3="-0.638813"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.463427"
                              y3="1.945904"
                              z3="-0.796556"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.023309"
                              y3="-1.725088"
                              z3="-1.897294"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.614562"
                              y3="-2.596249"
                              z3="-0.400708"/>
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                              id="a34"
                              x3="4.84306"
                              y3="-1.279206"
                              z3="-0.362641"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.979671"
                              y3="2.771985"
                              z3="-1.350146"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.498037"
                              y3="3.691853"
                              z3="-1.785964"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.909276"
                              y3="3.379817"
                              z3="-0.064053"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.867693"
                              y3="0.086143"
                              z3="-2.550302"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.268009"
                              y3="-0.397189"
                              z3="-1.528651"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.367358"
                              y3="-1.622052"
                              z3="-2.481032"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.883311"
                              y3="-3.275438"
                              z3="-0.231505"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.941654"
                              y3="-2.128503"
                              z3="0.662005"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.322186"
                              y3="-2.562034"
                              z3="1.30382"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.239,.395,1.7814;1.215,1.2529,2.8694;-.0106,1.8329,3.2374;-1.1439,1.5554,2.5107;-1.0778,.6914,1.3816;.1293,.1186,1.0564;-.0625,2.4996,4.1021;2.1289,1.4506,3.43;-2.1082,1.9892,2.7811;-2.1895,.4815,.5214;-3.1575,.8663,.8626;2.5079,-.2813,1.349;2.5095,-1.3208,1.7227;3.3946,.226,1.7589;-2.1114,-.9851,-.5119;2.532,-.4438,-.498;.3786,-1.7366,-2.6262;.4478,-2.1717,-3.6998;-1.1648,1.7205,-1.1248;-3.2736,-.6962,-1.895;-2.9023,-2.3683,.3909;3.186,1.1646,-1.0728;3.8955,-1.6156,-.8106;.5428,-2.711,-.1179;.7108,-3.7552,.3686;.2647,-.9917,-.8672;-.2866,1.0369,-1.5266;-1.9315,2.9645,-1.0816;3.2594,1.1475,-2.1698;4.1712,1.3938,-.6388;2.4634,1.9459,-.7966;4.0233,-1.7251,-1.8973;3.6146,-2.5962,-.4007;4.8431,-1.2792,-.3626;-2.9797,2.772,-1.3501;-1.498,3.6919,-1.786;-1.9093,3.3798,-.0641;-2.8677,.0861,-2.5503;-4.268,-.3972,-1.5287;-3.3674,-1.6221,-2.481;-2.8833,-3.2754,-.2315;-3.9417,-2.1285,.662;-2.3222,-2.562,1.3038;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="1.2371"
                              y3="0.395407"
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                        <atom elementType="C"
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                        <atom elementType="C"
                              id="a3"
                              x3="-0.014779"
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                        <atom elementType="C"
                              id="a4"
                              x3="-1.147076"
                              y3="1.55295"
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                        <atom elementType="C"
                              id="a5"
                              x3="-1.0794"
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                              z3="1.37921"/>
                        <atom elementType="N"
                              id="a6"
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                              y3="0.119488"
                              z3="1.054447"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.067947"
                              y3="2.49385"
                              z3="4.104856"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.124823"
                              y3="1.448448"
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                        <atom elementType="H"
                              id="a9"
                              x3="-2.111896"
                              y3="1.985634"
                              z3="2.780239"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.190195"
                              y3="0.481659"
                              z3="0.517669"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.158347"
                              y3="0.866395"
                              z3="0.858363"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.507303"
                              y3="-0.278081"
                              z3="1.34767"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.512206"
                              y3="-1.317098"
                              z3="1.722713"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.392831"
                              y3="0.23217"
                              z3="1.756382"/>
                        <atom elementType="P"
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                              y3="-0.986383"
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                              y3="-0.442565"
                              z3="-0.499047"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.381239"
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                     <formula concise="C15H21N2O2P2Re">
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                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
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               <module cmlx:templateRef="geometry">
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                              z3="-1.530378"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.352875"
                              y3="-1.627695"
                              z3="-2.493644"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.890633"
                              y3="-3.275426"
                              z3="-0.226702"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.939237"
                              y3="-2.124454"
                              z3="0.672998"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.31693"
                              y3="-2.562868"
                              z3="1.304248"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2342,.3918,1.7792;1.2087,1.2458,2.8703;-.0167,1.8273,3.2362;-1.1485,1.5544,2.5054;-1.0814,.6922,1.3749;.1259,.1193,1.051;-.0697,2.4917,4.1027;2.1215,1.4404,3.4338;-2.1126,1.9896,2.7742;-2.1921,.4829,.5129;-3.1604,.8673,.8538;2.504,-.2829,1.3463;2.5075,-1.3226,1.7194;3.3898,.2257,1.7567;-2.1136,-.9879,-.5149;2.5283,-.442,-.5008;.3802,-1.7522,-2.6234;.4536,-2.1944,-3.6938;-1.1628,1.7181,-1.1342;-3.2772,-.7065,-1.8979;-2.9025,-2.3677,.3952;3.1756,1.1705,-1.0716;3.8962,-1.6074,-.8182;.5428,-2.7088,-.1057;.7113,-3.7467,.3939;.2627,-.9961,-.8695;-.2878,1.0301,-1.5362;-1.907,2.9752,-1.0747;3.251,1.1556,-2.1686;4.159,1.4033,-.6356;2.4492,1.9482,-.7953;4.0209,-1.7149,-1.9054;3.6203,-2.5898,-.4089;4.8439,-1.2681,-.3727;-2.9654,2.8039,-1.3152;-1.4771,3.6953,-1.7888;-1.8501,3.3885,-.0574;-2.8846,.0903,-2.5437;-4.2775,-.4291,-1.5304;-3.3529,-1.6277,-2.4936;-2.8906,-3.2754,-.2267;-3.9392,-2.1245,.673;-2.3169,-2.5629,1.3042;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.235456"
                              y3="0.392387"
                              z3="1.779826"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.21019"
                              y3="1.247199"
                              z3="2.870353"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.015326"
                              y3="1.827905"
                              z3="3.236979"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.147474"
                              y3="1.553823"
                              z3="2.507105"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.080413"
                              y3="0.691573"
                              z3="1.376739"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.126856"
                              y3="0.118818"
                              z3="1.052461"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.068172"
                              y3="2.492575"
                              z3="4.103226"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.123237"
                              y3="1.442616"
                              z3="3.433099"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.111718"
                              y3="1.98839"
                              z3="2.776515"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.191063"
                              y3="0.482478"
                              z3="0.514729"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.159299"
                              y3="0.866907"
                              z3="0.85571"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.505107"
                              y3="-0.282338"
                              z3="1.346857"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.508422"
                              y3="-1.322007"
                              z3="1.720053"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.39102"
                              y3="0.226097"
                              z3="1.757021"/>
                        <atom elementType="P"
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                              x3="-2.112774"
                              y3="-0.987578"
                              z3="-0.514105"/>
                        <atom elementType="P"
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                              x3="2.529005"
                              y3="-0.442273"
                              z3="-0.500269"/>
                        <atom elementType="C"
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                              x3="0.379185"
                              y3="-1.749111"
                              z3="-2.623261"/>
                        <atom elementType="O"
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                              x3="0.451417"
                              y3="-2.190071"
                              z3="-3.694228"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.164629"
                              y3="1.718679"
                              z3="-1.132678"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.276061"
                              y3="-0.7042"
                              z3="-1.897068"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.902246"
                              y3="-2.368251"
                              z3="0.394072"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.177388"
                              y3="1.169405"
                              z3="-1.072201"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.896007"
                              y3="-1.608928"
                              z3="-0.816723"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.542674"
                              y3="-2.709599"
                              z3="-0.107645"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.710876"
                              y3="-3.748754"
                              z3="0.389562"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.263137"
                              y3="-0.995261"
                              z3="-0.868594"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.288326"
                              y3="1.031861"
                              z3="-1.534132"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.912338"
                              y3="2.973957"
                              z3="-1.077348"/>
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                              id="a29"
                              x3="3.251658"
                              y3="1.154112"
                              z3="-2.169217"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.161538"
                              y3="1.401347"
                              z3="-0.637264"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.452014"
                              y3="1.947841"
                              z3="-0.795351"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.02147"
                              y3="-1.716642"
                              z3="-1.90383"/>
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                              id="a33"
                              x3="3.619028"
                              y3="-2.591043"
                              z3="-0.407469"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.843626"
                              y3="-1.270294"
                              z3="-0.370571"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.968163"
                              y3="2.799826"
                              z3="-1.3270"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.478604"
                              y3="3.696068"
                              z3="-1.786933"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.865338"
                              y3="3.386219"
                              z3="-0.059127"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.879055"
                              y3="0.087747"
                              z3="-2.546252"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.274397"
                              y3="-0.419437"
                              z3="-1.529871"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.35774"
                              y3="-1.627142"
                              z3="-2.489322"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.887724"
                              y3="-3.275885"
                              z3="-0.227813"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.93992"
                              y3="-2.126303"
                              z3="0.669449"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.318527"
                              y3="-2.562711"
                              z3="1.304518"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2355,.3924,1.7798;1.2102,1.2472,2.8704;-.0153,1.8279,3.237;-1.1475,1.5538,2.5071;-1.0804,.6916,1.3767;.1269,.1188,1.0525;-.0682,2.4926,4.1032;2.1232,1.4426,3.4331;-2.1117,1.9884,2.7765;-2.1911,.4825,.5147;-3.1593,.8669,.8557;2.5051,-.2823,1.3469;2.5084,-1.322,1.7201;3.391,.2261,1.757;-2.1128,-.9876,-.5141;2.529,-.4423,-.5003;.3792,-1.7491,-2.6233;.4514,-2.1901,-3.6942;-1.1646,1.7187,-1.1327;-3.2761,-.7042,-1.8971;-2.9022,-2.3683,.3941;3.1774,1.1694,-1.0722;3.896,-1.6089,-.8167;.5427,-2.7096,-.1076;.7109,-3.7488,.3896;.2631,-.9953,-.8686;-.2883,1.0319,-1.5341;-1.9123,2.974,-1.0773;3.2517,1.1541,-2.1692;4.1615,1.4013,-.6373;2.452,1.9478,-.7954;4.0215,-1.7166,-1.9038;3.619,-2.591,-.4075;4.8436,-1.2703,-.3706;-2.9682,2.7998,-1.327;-1.4786,3.6961,-1.7869;-1.8653,3.3862,-.0591;-2.8791,.0877,-2.5463;-4.2744,-.4194,-1.5299;-3.3577,-1.6271,-2.4893;-2.8877,-3.2759,-.2278;-3.9399,-2.1263,.6694;-2.3185,-2.5627,1.3045;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.392012"
                              z3="1.779377"/>
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                        <atom elementType="C"
                              id="a3"
                              x3="-0.015528"
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                        <atom elementType="C"
                              id="a4"
                              x3="-1.147689"
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                        <atom elementType="C"
                              id="a5"
                              x3="-1.080821"
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                              z3="1.375873"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.126409"
                              y3="0.118696"
                              z3="1.051873"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.068272"
                              y3="2.493306"
                              z3="4.101983"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.122871"
                              y3="1.442255"
                              z3="3.432595"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.11183"
                              y3="1.989389"
                              z3="2.775238"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.191593"
                              y3="0.482477"
                              z3="0.514106"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.159857"
                              y3="0.867003"
                              z3="0.854959"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.504522"
                              y3="-0.283209"
                              z3="1.346606"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.507174"
                              y3="-1.323044"
                              z3="1.719353"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.390565"
                              y3="0.224622"
                              z3="1.757241"/>
                        <atom elementType="P"
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                              x3="-2.113215"
                              y3="-0.98784"
                              z3="-0.514277"/>
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                              x3="2.528836"
                              y3="-0.442261"
                              z3="-0.500613"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.37838"
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                              z3="-1.530893"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.359603"
                              y3="-1.630613"
                              z3="-2.48777"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.886954"
                              y3="-3.276807"
                              z3="-0.224094"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.940982"
                              y3="-2.125953"
                              z3="0.669382"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.320022"
                              y3="-2.559728"
                              z3="1.30727"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2347,.3909,1.7792;1.2096,1.2457,2.8698;-.0155,1.8276,3.2357;-1.1476,1.5545,2.5053;-1.0809,.6919,1.3752;.1262,.1184,1.0513;-.0682,2.4925,4.1018;2.1226,1.4401,3.4331;-2.1116,1.99,2.7743;-2.1915,.4828,.5131;-3.1598,.8672,.8541;2.504,-.2846,1.3464;2.5061,-1.3247,1.7184;3.3902,.2225,1.7576;-2.1133,-.9883,-.5144;2.5284,-.4421,-.501;.3773,-1.7532,-2.6231;.449,-2.1961,-3.6934;-1.1628,1.7177,-1.1344;-3.2766,-.7064,-1.8976;-2.9028,-2.3678,.3957;3.1739,1.1719,-1.0697;3.8976,-1.6056,-.8194;.5424,-2.7097,-.1056;.7105,-3.7475,.3944;.2627,-.9967,-.8692;-.2884,1.0294,-1.5372;-1.9067,2.9751,-1.0761;3.2472,1.1595,-2.1668;4.1581,1.4041,-.635;2.4477,1.9486,-.7902;4.0234,-1.711,-1.9066;3.6224,-2.589,-.4121;4.8445,-1.2661,-.3724;-2.963,2.8054,-1.3272;-1.4702,3.6982,-1.7829;-1.859,3.3838,-.0565;-2.8785,.0835,-2.5486;-4.2744,-.4194,-1.5309;-3.3596,-1.6306,-2.4878;-2.887,-3.2768,-.2241;-3.941,-2.126,.6694;-2.32,-2.5597,1.3073;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.234569"
                              y3="0.390694"
                              z3="1.779068"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.209571"
                              y3="1.245643"
                              z3="2.869517"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.01552"
                              y3="1.827854"
                              z3="3.235177"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.147622"
                              y3="1.554804"
                              z3="2.504772"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.080943"
                              y3="0.692024"
                              z3="1.374786"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.126077"
                              y3="0.118295"
                              z3="1.051104"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.068138"
                              y3="2.49285"
                              z3="4.101192"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.122465"
                              y3="1.440035"
                              z3="3.432873"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.11153"
                              y3="1.990421"
                              z3="2.773685"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.19158"
                              y3="0.482793"
                              z3="0.512711"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.159883"
                              y3="0.867233"
                              z3="0.853614"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.503781"
                              y3="-0.285082"
                              z3="1.34634"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.505493"
                              y3="-1.325272"
                              z3="1.718086"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.390027"
                              y3="0.221754"
                              z3="1.757771"/>
                        <atom elementType="P"
                              id="a15"
                              x3="-2.113409"
                              y3="-0.988495"
                              z3="-0.514457"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.528322"
                              y3="-0.442124"
                              z3="-0.501085"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.376795"
                              y3="-1.753555"
                              z3="-2.623244"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.448255"
                              y3="-2.196566"
                              z3="-3.69343"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.162089"
                              y3="1.717724"
                              z3="-1.133951"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.276581"
                              y3="-0.706919"
                              z3="-1.8978"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.902866"
                              y3="-2.36772"
                              z3="0.396012"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.173452"
                              y3="1.17221"
                              z3="-1.069252"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.897844"
                              y3="-1.605209"
                              z3="-0.819666"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.542385"
                              y3="-2.709653"
                              z3="-0.105655"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.710425"
                              y3="-3.747368"
                              z3="0.394554"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.262639"
                              y3="-0.996861"
                              z3="-0.869373"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.288186"
                              y3="1.029129"
                              z3="-1.537372"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.905949"
                              y3="2.975195"
                              z3="-1.07537"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.246483"
                              y3="1.160397"
                              z3="-2.166382"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.157705"
                              y3="1.404398"
                              z3="-0.634674"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.447199"
                              y3="1.948656"
                              z3="-0.789132"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.023939"
                              y3="-1.710101"
                              z3="-1.906976"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.622827"
                              y3="-2.58886"
                              z3="-0.412801"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.844559"
                              y3="-1.265591"
                              z3="-0.372352"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.962087"
                              y3="2.805603"
                              z3="-1.326985"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.469197"
                              y3="3.698661"
                              z3="-1.781747"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.858607"
                              y3="3.3834"
                              z3="-0.055559"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.877785"
                              y3="0.081857"
                              z3="-2.549716"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.274063"
                              y3="-0.418422"
                              z3="-1.531241"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.360709"
                              y3="-1.631698"
                              z3="-2.48685"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.886318"
                              y3="-3.277143"
                              z3="-0.223199"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.941262"
                              y3="-2.126118"
                              z3="0.668985"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.320491"
                              y3="-2.558871"
                              z3="1.308023"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2346,.3907,1.7791;1.2096,1.2456,2.8695;-.0155,1.8279,3.2352;-1.1476,1.5548,2.5048;-1.0809,.692,1.3748;.1261,.1183,1.0511;-.0681,2.4928,4.1012;2.1225,1.44,3.4329;-2.1115,1.9904,2.7737;-2.1916,.4828,.5127;-3.1599,.8672,.8536;2.5038,-.2851,1.3463;2.5055,-1.3253,1.7181;3.39,.2218,1.7578;-2.1134,-.9885,-.5145;2.5283,-.4421,-.5011;.3768,-1.7536,-2.6232;.4483,-2.1966,-3.6934;-1.1621,1.7177,-1.134;-3.2766,-.7069,-1.8978;-2.9029,-2.3677,.396;3.1735,1.1722,-1.0693;3.8978,-1.6052,-.8197;.5424,-2.7097,-.1057;.7104,-3.7474,.3946;.2626,-.9969,-.8694;-.2882,1.0291,-1.5374;-1.9059,2.9752,-1.0754;3.2465,1.1604,-2.1664;4.1577,1.4044,-.6347;2.4472,1.9487,-.7891;4.0239,-1.7101,-1.907;3.6228,-2.5889,-.4128;4.8446,-1.2656,-.3724;-2.9621,2.8056,-1.327;-1.4692,3.6987,-1.7817;-1.8586,3.3834,-.0556;-2.8778,.0819,-2.5497;-4.2741,-.4184,-1.5312;-3.3607,-1.6317,-2.4869;-2.8863,-3.2771,-.2232;-3.9413,-2.1261,.669;-2.3205,-2.5589,1.308;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="1.234546"
                              y3="0.390459"
                              z3="1.779097"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.209555"
                              y3="1.24525"
                              z3="2.86968"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.01549"
                              y3="1.827561"
                              z3="3.235296"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.147575"
                              y3="1.554713"
                              z3="2.504773"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.080917"
                              y3="0.692018"
                              z3="1.374729"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.126079"
                              y3="0.11827"
                              z3="1.051033"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.068101"
                              y3="2.492474"
                              z3="4.101375"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.122427"
                              y3="1.439469"
                              z3="3.433129"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.111444"
                              y3="1.990434"
                              z3="2.773657"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.191517"
                              y3="0.4829"
                              z3="0.512555"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.159822"
                              y3="0.867264"
                              z3="0.853546"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.503725"
                              y3="-0.285345"
                              z3="1.34632"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.505361"
                              y3="-1.325589"
                              z3="1.717912"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.389988"
                              y3="0.221381"
                              z3="1.757853"/>
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                              id="a15"
                              x3="-2.113415"
                              y3="-0.988538"
                              z3="-0.514464"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.528255"
                              y3="-0.442068"
                              z3="-0.501136"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.376647"
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                              z3="-1.531259"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.361511"
                              y3="-1.632966"
                              z3="-2.486154"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.885561"
                              y3="-3.277495"
                              z3="-0.221796"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.941335"
                              y3="-2.126258"
                              z3="0.669124"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.320627"
                              y3="-2.557848"
                              z3="1.30909"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2344,.39,1.7789;1.2095,1.2449,2.8694;-.0155,1.8276,3.2348;-1.1475,1.555,2.5041;-1.081,.6921,1.3742;.1259,.1181,1.0507;-.068,2.4926,4.1008;2.1223,1.4388,3.433;-2.1113,1.991,2.7729;-2.1915,.483,.512;-3.1599,.8674,.853;2.5034,-.2861,1.3462;2.5045,-1.3265,1.7174;3.3898,.2201,1.7582;-2.1135,-.9888,-.5145;2.5281,-.4421,-.5013;.376,-1.7548,-2.6232;.4471,-2.1984,-3.6932;-1.1619,1.7173,-1.1349;-3.2768,-.7078,-1.8978;-2.9027,-2.3676,.3967;3.1721,1.1732,-1.0681;3.8985,-1.6039,-.8206;.542,-2.7098,-.105;.7093,-3.7469,.3967;.2625,-.9973,-.8696;-.2885,1.0283,-1.5386;-1.9041,2.9758,-1.0755;3.2449,1.1625,-2.1653;4.1563,1.4055,-.6336;2.4455,1.9489,-.787;4.0248,-1.7079,-1.908;3.6242,-2.5881,-.4145;4.8449,-1.2639,-.373;-2.9604,2.8081,-1.3278;-1.466,3.6995,-1.7808;-1.8567,3.3828,-.0552;-2.8777,.0803,-2.5504;-4.274,-.4185,-1.5313;-3.3615,-1.633,-2.4862;-2.8856,-3.2775,-.2218;-3.9413,-2.1263,.6691;-2.3206,-2.5578,1.3091;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.354068004482</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.355153004693</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.355610780742</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.356143784617</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.356628061355</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.357061949905</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.357431442691</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.357700350821</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.357885617484</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.357986984402</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358030389226</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358044470433</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358055487493</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358060975818</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358055079799</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358065902234</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358067227281</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358069037531</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358069969243</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358070833331</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358071330616</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358071800589</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358072081406</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358072350475</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358072516432</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358072667571</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358072784779</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="439">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="439">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="439"
                            units="nonsi:electronvolt">-2101.5124 -2101.2312 -523.1227 -523.0988 -392.3154 -391.2942 -280.0587 -280.0532 -280.0123 -279.9868 -279.8388 -279.3344 -278.9991 -278.9797 -278.7257 -278.6521 -278.5993 -278.5416 -278.4881 -278.4215 -278.0819 -180.5634 -180.2603 -129.9594 -129.9461 -129.8879 -129.6508 -129.6448 -129.5970 -86.4770 -47.1661 -47.0357 -46.8940 -29.4732 -29.4594 -26.5267 -24.9990 -22.6261 -22.3431 -21.5188 -21.0191 -20.8667 -19.8387 -19.4860 -19.1952 -18.9394 -17.3085 -16.8491 -15.4772 -15.1874 -14.8442 -14.2746 -14.1049 -13.9689 -13.6347 -12.9520 -12.8922 -12.8081 -12.5663 -12.3708 -12.3026 -12.1880 -12.1109 -11.9558 -11.9082 -11.7479 -11.6049 -11.5437 -11.4849 -11.4137 -11.3406 -11.2484 -11.2453 -11.1056 -11.0195 -10.9467 -10.6060 -10.4670 -10.1638 -9.9438 -9.7896 -9.5514 -9.4248 -9.1481 -9.0889 -8.6580 -8.2072 -7.6244 -7.0706 -5.8839 -5.6119 -5.5083 -4.9010 -0.8674 -0.4439 0.2750 0.3952 1.0133 1.3658 1.3890 1.4718 1.7320 1.8010 1.9017 1.9789 2.2516 2.3617 2.5082 2.5955 2.7141 2.9859 3.0557 3.1703 3.2181 3.3555 3.5273 3.5759 3.6872 3.7442 3.8518 3.8990 4.0357 4.1106 4.1726 4.3875 4.4748 4.4843 4.6534 4.7799 4.9573 5.0193 5.1930 5.8972 6.0865 6.4068 6.7221 6.8554 7.3642 7.7778 8.3432 8.4784 8.7727 8.8375 9.1502 9.2021 9.6285 10.0453 10.1605 10.4274 10.6044 10.7605 11.1010 11.1718 11.5874 11.7113 12.1804 12.3908 12.6755 12.7962 12.9683 13.1924 13.3436 13.5516 13.8279 14.0687 14.1328 14.2817 14.4745 14.6437 15.0190 15.0662 15.4041 15.5445 15.6912 15.8885 16.1369 16.2274 16.3492 16.4669 16.6924 16.9531 17.0284 17.0659 17.2589 17.5660 17.6004 17.6367 17.8080 17.8986 17.9911 18.1587 18.2005 18.3194 18.3943 18.5107 18.5941 18.6693 18.7896 18.8701 18.9253 18.9773 19.1597 19.2740 19.3860 19.4784 19.5127 19.6839 19.8114 19.9264 19.9733 20.2598 20.3780 20.3999 20.4787 20.7117 20.8902 20.9982 21.2349 21.3647 21.5255 21.8549 21.9116 22.1019 22.1688 22.5389 22.8475 23.2330 23.3137 23.7814 23.8531 24.0779 24.5821 24.6769 24.8505 25.2231 25.3029 25.8396 26.2682 26.4056 26.8638 27.2093 27.4945 27.5797 27.6851 28.0234 28.2578 28.4260 29.0649 29.2483 29.5709 30.0160 30.3653 30.6082 30.8920 31.1106 31.3360 31.6203 31.9581 32.1777 32.4326 32.5277 32.8220 33.1840 33.4060 33.5214 33.5639 33.9887 34.2375 34.5651 34.8140 35.4384 35.6408 36.4083 36.7133 36.7532 37.3730 38.2429 38.4732 38.8679 39.1764 39.4580 39.7557 40.0555 40.2569 40.5775 41.1053 41.2107 41.3533 41.4525 41.7405 41.8605 41.9595 42.3509 42.8189 43.4785 43.6982 44.1254 45.6107 45.8226 46.0954 46.2472 46.5744 46.5882 46.9436 47.0034 47.2163 47.2762 47.4796 47.5896 47.7205 47.9083 48.0930 48.1780 48.4899 48.6601 48.7413 48.8237 48.8631 49.1065 49.1278 49.2908 49.4172 49.5803 49.8962 50.0880 50.4412 50.4813 50.6792 50.9785 51.4182 51.7606 52.0185 52.2320 52.4562 52.7314 52.9103 53.0817 53.1963 53.3537 53.3959 53.5481 53.6841 53.9043 54.0174 54.2845 54.4043 54.5218 54.5554 54.8045 54.8858 55.2148 55.4125 55.9257 56.4213 56.7680 57.0213 57.8166 58.4581 58.6481 59.0295 59.7297 60.2855 60.6457 60.9926 61.2267 61.3741 61.7194 61.8147 62.1550 63.0242 63.3713 63.9231 64.1956 64.8044 65.5354 65.9500 66.3437 66.3941 66.4384 66.5952 66.6886 66.7126 66.8895 67.1206 67.2271 67.3721 67.7272 67.8987 68.1375 69.2886 70.6448 71.7575 71.9876 72.5013 72.9863 73.0665 73.0902 73.1595 73.3184 73.5861 73.8647 74.1311 74.2059 74.4447 74.6902 76.2303 76.7785 77.6807 78.2375 78.4724 79.4358 79.6936 79.7190 79.9921 80.0507 80.2014 80.3203 80.4022 80.5486 80.8137 81.0830 81.5824 81.9636 82.8163 83.1761 84.3140 85.7670 87.0053 88.5975 88.6755 88.7679 88.9983 91.8194 93.2587 98.5452 102.7229 103.0584 1796.7265 13792.7137</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.234363"
                        y3="0.389865"
                        z3="1.778931"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.20946"
                        y3="1.244678"
                        z3="2.869508"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.015434"
                        y3="1.82747"
                        z3="3.234823"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.147498"
                        y3="1.554971"
                        z3="2.504109"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.080953"
                        y3="0.692142"
                        z3="1.374171"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.125942"
                        y3="0.118079"
                        z3="1.050654"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.067973"
                        y3="2.492476"
                        z3="4.100835"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.122288"
                        y3="1.438553"
                        z3="3.433149"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.11125"
                        y3="1.991054"
                        z3="2.772829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.191519"
                        y3="0.48307"
                        z3="0.51191"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.159841"
                        y3="0.867409"
                        z3="0.852909"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.503371"
                        y3="-0.286294"
                        z3="1.346233"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.504407"
                        y3="-1.326731"
                        z3="1.717283"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.389757"
                        y3="0.219843"
                        z3="1.758223"/>
                  <atom elementType="P"
                        id="a15"
                        x3="-2.113467"
                        y3="-0.988801"
                        z3="-0.514552"/>
                  <atom elementType="P"
                        id="a16"
                        x3="2.528102"
                        y3="-0.442059"
                        z3="-0.50132"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.375881"
                        y3="-1.755066"
                        z3="-2.623211"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.446932"
                        y3="-2.198773"
                        z3="-3.693127"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.162089"
                        y3="1.717235"
                        z3="-1.135265"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.276851"
                        y3="-0.707862"
                        z3="-1.897801"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.902677"
                        y3="-2.367587"
                        z3="0.396816"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.171899"
                        y3="1.173359"
                        z3="-1.067946"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.898645"
                        y3="-1.60368"
                        z3="-0.820791"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.541832"
                        y3="-2.709831"
                        z3="-0.104756"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.709029"
                        y3="-3.746854"
                        z3="0.397188"/>
                  <atom elementType="Re"
                        id="a26"
                        x3="0.262491"
                        y3="-0.997423"
                        z3="-0.869678"/>
                  <atom elementType="N"
                        id="a27"
                        x3="-0.288604"
                        y3="1.028121"
                        z3="-1.538845"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.903846"
                        y3="2.975966"
                        z3="-1.075772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.244622"
                        y3="1.162881"
                        z3="-2.165107"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.156089"
                        y3="1.405774"
                        z3="-0.633348"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.445169"
                        y3="1.948954"
                        z3="-0.786708"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.024883"
                        y3="-1.707522"
                        z3="-1.908185"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.624472"
                        y3="-2.587919"
                        z3="-0.41478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.845035"
                        y3="-1.26361"
                        z3="-0.373133"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.960181"
                        y3="2.808701"
                        z3="-1.3281"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.46541"
                        y3="3.699623"
                        z3="-1.780902"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.856274"
                        y3="3.382717"
                        z3="-0.055376"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.87792"
                        y3="0.08041"
                        z3="-2.55025"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.274131"
                        y3="-0.418783"
                        z3="-1.531164"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.361429"
                        y3="-1.633002"
                        z3="-2.486219"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.885525"
                        y3="-3.277496"
                        z3="-0.221669"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.941273"
                        y3="-2.12625"
                        z3="0.669268"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.320527"
                        y3="-2.557806"
                        z3="1.309167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
               </bondArray>
               <formula concise="C15H21N2O2P2Re">
                  <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.32722199999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2344,.3899,1.7789;1.2095,1.2447,2.8695;-.0154,1.8275,3.2348;-1.1475,1.555,2.5041;-1.081,.6921,1.3742;.1259,.1181,1.0507;-.068,2.4925,4.1008;2.1223,1.4386,3.4331;-2.1113,1.9911,2.7728;-2.1915,.4831,.5119;-3.1598,.8674,.8529;2.5034,-.2863,1.3462;2.5044,-1.3267,1.7173;3.3898,.2198,1.7582;-2.1135,-.9888,-.5146;2.5281,-.4421,-.5013;.3759,-1.7551,-2.6232;.4469,-2.1988,-3.6931;-1.1621,1.7172,-1.1353;-3.2769,-.7079,-1.8978;-2.9027,-2.3676,.3968;3.1719,1.1734,-1.0679;3.8986,-1.6037,-.8208;.5418,-2.7098,-.1048;.709,-3.7469,.3972;.2625,-.9974,-.8697;-.2886,1.0281,-1.5388;-1.9038,2.976,-1.0758;3.2446,1.1629,-2.1651;4.1561,1.4058,-.6333;2.4452,1.949,-.7867;4.0249,-1.7075,-1.9082;3.6245,-2.5879,-.4148;4.845,-1.2636,-.3731;-2.9602,2.8087,-1.3281;-1.4654,3.6996,-1.7809;-1.8563,3.3827,-.0554;-2.8779,.0804,-2.5503;-4.2741,-.4188,-1.5312;-3.3614,-1.633,-2.4862;-2.8855,-3.2775,-.2217;-3.9413,-2.1263,.6693;-2.3205,-2.5578,1.3092;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</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">-1603.28605142</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2472.34628896</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4075.63234037</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7145.30459112</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3069.67225074</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3144.64345743</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1541.35740602</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04017799</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000023828092</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000023828092</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000047656184</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-125.457580911321</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.521418178876</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-131.978999090197</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068016589</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068094581</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068097995</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068169446</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068189952</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068254853</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068291853</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068344664</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068382933</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068416021</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068431549</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068432802</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068429352</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068435737</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068445944</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068445155</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068438567</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068445513</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068442803</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068447386</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068445390</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068448500</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068447221</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068449279</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068448498</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068449876</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068449404</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="439">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="439">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="439"
                            units="nonsi:electronvolt">-2101.5118 -2101.2213 -523.1643 -523.1141 -392.2182 -391.4988 -280.1873 -280.1224 -280.0360 -279.9256 -279.7826 -279.4699 -278.9504 -278.9421 -278.7231 -278.6554 -278.5399 -278.5037 -278.4531 -278.3993 -277.9401 -180.5616 -180.2521 -129.9576 -129.9442 -129.8865 -129.6409 -129.6369 -129.5910 -86.5164 -47.2162 -47.0721 -46.9292 -29.5155 -29.4828 -26.4533 -25.1493 -22.5964 -22.2807 -21.5203 -21.1174 -21.0148 -19.8148 -19.4813 -19.2076 -18.9014 -17.2685 -16.8096 -15.4716 -15.1798 -14.8595 -14.2945 -14.1749 -13.9975 -13.5873 -13.0134 -12.9147 -12.8700 -12.6407 -12.3968 -12.3064 -12.2086 -12.1019 -11.9654 -11.8955 -11.7872 -11.6105 -11.5579 -11.4920 -11.4086 -11.3398 -11.2679 -11.2592 -11.1223 -11.0483 -10.9310 -10.6219 -10.5215 -10.1880 -9.9399 -9.7780 -9.5866 -9.4608 -9.2202 -9.1200 -8.6006 -8.1979 -7.6675 -7.0794 -5.8574 -5.6826 -5.5287 -4.9113 -0.7833 -0.3129 0.2967 0.3331 0.9857 1.3444 1.4271 1.4375 1.6952 1.7928 1.9293 1.9539 2.2155 2.3899 2.5419 2.5871 2.7929 2.9771 3.0850 3.1727 3.2366 3.4222 3.4803 3.6533 3.6760 3.6965 3.8446 3.8688 3.9954 4.0953 4.1324 4.3449 4.5071 4.5518 4.6903 4.7174 4.9231 4.9640 5.2042 5.8376 5.9750 6.3630 6.5333 6.8442 7.3179 7.9087 8.3551 8.4749 8.7128 8.8570 8.9471 9.1436 9.6668 9.9504 10.0435 10.4333 10.7530 10.9364 11.0690 11.2684 11.5661 11.7279 12.2197 12.4576 12.6152 12.7531 13.0070 13.2016 13.3190 13.5903 13.7954 14.0856 14.1260 14.1500 14.3773 14.5745 14.9550 15.0408 15.4156 15.5813 15.7878 15.9410 16.1160 16.3281 16.4452 16.5524 16.7353 16.9315 17.0311 17.1282 17.3071 17.5559 17.6121 17.6974 17.8071 17.9247 18.1009 18.2044 18.2865 18.3000 18.3864 18.4898 18.6350 18.7411 18.8877 18.8955 18.9788 19.0526 19.2138 19.2869 19.4417 19.4903 19.6377 19.7983 19.9065 20.0486 20.0831 20.3554 20.4210 20.4584 20.5478 20.7506 20.9811 21.0465 21.2779 21.5888 21.6227 21.7988 21.9819 22.0834 22.2275 22.5629 23.0962 23.2347 23.4483 23.6397 24.0082 24.2849 24.5542 24.6863 24.9620 25.2653 25.7253 26.0531 26.3069 26.5050 26.9153 27.1199 27.3682 27.6445 27.8515 28.1537 28.2288 28.4136 29.1420 29.2054 29.3996 30.0420 30.2730 30.5389 30.8376 31.2105 31.5040 31.7518 31.9586 32.2066 32.4277 32.5424 32.6973 33.1655 33.4442 33.5373 33.6820 33.9602 34.1598 34.6844 34.9280 35.4294 35.9014 36.2919 36.4731 36.8382 37.2598 38.1191 38.1815 38.5375 39.1155 39.3702 39.7595 39.8282 40.1964 40.6667 40.9844 41.2207 41.3560 41.5175 41.6964 41.8675 41.9844 42.4920 42.9153 43.2275 43.6378 43.8125 45.6325 45.9922 46.0709 46.1333 46.2805 46.5414 46.8208 47.0377 47.2008 47.3058 47.5277 47.6368 47.7764 47.9389 48.1177 48.2622 48.5266 48.6583 48.7198 48.8314 48.9728 49.0789 49.1694 49.3566 49.4518 49.5973 49.8948 50.1799 50.6559 50.6851 51.0002 51.0790 51.3788 51.7099 52.0519 52.3438 52.5477 52.7352 52.9502 53.0866 53.3063 53.3993 53.4464 53.6682 53.6750 53.9453 54.0407 54.2763 54.3919 54.5176 54.7311 54.8196 54.9717 55.4855 55.5929 55.9663 56.4177 56.8897 57.1791 57.7315 58.6227 58.6827 59.1054 59.6780 60.2285 60.6882 60.9854 61.1924 61.3930 61.7006 61.7961 61.8629 62.8700 63.3606 63.9410 64.4878 64.9118 65.5216 65.9732 66.1632 66.3621 66.4529 66.5859 66.6863 66.7416 66.9099 66.9691 67.2222 67.4900 67.6928 68.0748 68.2486 69.3796 70.6700 71.6568 71.9399 72.5041 72.9523 73.0334 73.0667 73.1412 73.3338 73.6563 74.1358 74.1500 74.4337 74.7515 75.3238 76.1587 76.8376 77.6772 78.3545 78.4016 79.4159 79.5619 79.7252 79.9871 80.1948 80.2760 80.3647 80.3873 80.5576 80.7486 81.0463 81.9094 82.2599 82.9908 83.2319 84.3120 85.9190 86.2674 88.5627 88.6759 88.7614 89.0184 92.0058 94.3428 98.6085 102.6641 102.9996 1796.1880 13792.2241</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068450329</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358072887843</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.62831 22.50983 -0.11847 83.21607 -81.15159 2.06448 81.39410 -80.42596 0.96814</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.28329</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.80366</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
