<?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="-0.944002"
                        y3="3.703929"
                        z3="-0.388582"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.293253"
                        y3="3.073582"
                        z3="-0.48131"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.406126"
                        y3="1.683189"
                        z3="-0.610209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.75772"
                        y3="0.8782"
                        z3="-0.660865"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.003007"
                        y3="1.540928"
                        z3="-0.520604"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.097774"
                        y3="2.92957"
                        z3="-0.392407"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.791417"
                        y3="1.08638"
                        z3="-0.629062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.052618"
                        y3="0.165771"
                        z3="0.559904"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.169433"
                        y3="-0.733435"
                        z3="0.368342"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="-0.788603"
                        y3="-1.22257"
                        z3="-0.773336"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.729626"
                        y3="-1.504781"
                        z3="-2.380372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.242303"
                        y3="0.687447"
                        z3="-0.40899"/>
                  <atom elementType="P"
                        id="a13"
                        x3="-2.657299"
                        y3="-0.833525"
                        z3="0.434312"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.207561"
                        y3="3.674074"
                        z3="-0.440213"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.078839"
                        y3="3.401473"
                        z3="-0.281416"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.004831"
                        y3="4.790324"
                        z3="-0.285805"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.620443"
                        y3="0.371512"
                        z3="-1.397382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.065566"
                        y3="1.18631"
                        z3="0.127696"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.940037"
                        y3="0.499585"
                        z3="-1.545017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.530354"
                        y3="1.902297"
                        z3="-0.653996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1607"
                        y3="0.775381"
                        z3="1.489597"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.041389"
                        y3="-2.018827"
                        z3="0.387997"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.483749"
                        y3="-0.377921"
                        z3="2.188584"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.152778"
                        y3="-0.458368"
                        z3="0.702419"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.440204"
                        y3="-0.0653"
                        z3="0.258571"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.190261"
                        y3="-1.776313"
                        z3="1.360649"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.503727"
                        y3="-0.588029"
                        z3="-2.940192"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.758163"
                        y3="-1.48953"
                        z3="-1.997279"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.621817"
                        y3="-2.343709"
                        z3="-3.088147"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.047313"
                        y3="-2.507092"
                        z3="-1.498567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.234552"
                        y3="-0.799716"
                        z3="0.053556"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.431836"
                        y3="0.65216"
                        z3="-0.574484"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.724042"
                        y3="0.490645"
                        z3="1.182854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.991028"
                        y3="-2.498753"
                        z3="1.137425"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.359087"
                        y3="-1.397276"
                        z3="2.395724"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.231847"
                        y3="-2.318435"
                        z3="1.354713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.443465"
                        y3="-0.052347"
                        z3="2.618556"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.099289"
                        y3="-1.240631"
                        z3="2.751549"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.75025"
                        y3="0.438718"
                        z3="2.252003"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.943341"
                        y3="-1.582324"
                        z3="0.844974"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.252148"
                        y3="-2.27902"
                        z3="-0.659019"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.767418"
                        y3="-2.937336"
                        z3="0.926058"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.83172"
                        y3="-2.906236"
                        z3="-0.788232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
               </bondArray>
               <formula concise="C14H26NPPt">
                  <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.20826099999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.944,3.7039,-.3886;.2933,3.0736,-.4813;.4061,1.6832,-.6102;-.7577,.8782,-.6609;-2.003,1.5409,-.5206;-2.0978,2.9296,-.3924;1.7914,1.0864,-.6291;2.0526,.1658,.5599;3.1694,-.7334,.3683;-.7886,-1.2226,-.7733;.7296,-1.5048,-2.3804;-3.2423,.6874,-.409;-2.6573,-.8335,.4343;1.2076,3.6741,-.4402;-3.0788,3.4015,-.2814;-1.0048,4.7903,-.2858;-3.6204,.3715,-1.3974;-4.0656,1.1863,.1277;1.94,.4996,-1.545;2.5304,1.9023,-.654;2.1607,.7754,1.4896;-4.0414,-2.0188,.388;-2.4837,-.3779,2.1886;1.1528,-.4584,.7024;4.4402,-.0653,.2586;3.1903,-1.7763,1.3606;.5037,-.588,-2.9402;1.7582,-1.4895,-1.9973;.6218,-2.3437,-3.0881;-.0473,-2.5071,-1.4986;5.2346,-.7997,.0536;4.4318,.6522,-.5745;4.724,.4906,1.1829;3.991,-2.4988,1.1374;3.3591,-1.3973,2.3957;2.2318,-2.3184,1.3547;-3.4435,-.0523,2.6186;-2.0993,-1.2406,2.7515;-1.7503,.4387,2.252;-4.9433,-1.5823,.845;-4.2521,-2.279,-.659;-3.7674,-2.9373,.9261;-.8317,-2.9062,-.7882;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5</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">1161</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-22_nebtsh_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">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">390</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1634.5370178576 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">2.530e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.021 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">0.009 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.031 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">1161</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-22_nebtsh_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">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">390</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1632.3977493239 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">2.558e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.020 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">0.009 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030 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-22_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">calc_hess true</scalar>
                        <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="-0.951912"
                              y3="3.709673"
                              z3="-0.382593"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.28616"
                              y3="3.080367"
                              z3="-0.467853"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.401979"
                              y3="1.689796"
                              z3="-0.593074"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.760027"
                              y3="0.8815"
                              z3="-0.644835"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.006901"
                              y3="1.544674"
                              z3="-0.516006"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-2.10421"
                              y3="2.933591"
                              z3="-0.392242"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.790734"
                              y3="1.100596"
                              z3="-0.618538"/>
                        <atom elementType="C"
                              id="a8"
                              x3="2.062733"
                              y3="0.162195"
                              z3="0.553612"/>
                        <atom elementType="N"
                              id="a9"
                              x3="3.179976"
                              y3="-0.731052"
                              z3="0.336206"/>
                        <atom elementType="Pt"
                              id="a10"
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                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                        <scalar units="unit:dalton">408.20826099999994</scalar>
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.20826099999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.9549,3.7164,-.3863;.2821,3.085,-.4677;.3969,1.6935,-.5838;-.7651,.8846,-.6332;-2.0116,1.5511,-.5067;-2.1073,2.9409,-.39;1.7872,1.1079,-.6125;2.065,.1611,.5514;3.1852,-.7258,.3218;-.8134,-1.2208,-.76;.8056,-1.5576,-2.2628;-3.2602,.7079,-.4086;-2.6942,-.8216,.4263;1.1959,3.6859,-.4316;-3.0895,3.4126,-.2915;-1.0168,4.8037,-.2959;-3.6346,.4035,-1.4018;-4.0812,1.2129,.1256;1.9415,.5487,-1.5449;2.5166,1.9325,-.6186;2.1839,.7483,1.4936;-4.0746,-2.0097,.3703;-2.5264,-.3755,2.184;1.1707,-.4708,.6918;4.4504,-.0468,.2132;3.2253,-1.7986,1.2807;.6296,-.6684,-2.8816;1.792,-1.5145,-1.7799;.7721,-2.4297,-2.9381;-.0857,-2.5292,-1.4561;5.2462,-.7699,-.0237;4.4259,.694,-.5988;4.7433,.4844,1.1489;4.0309,-2.5054,1.0269;3.4001,-1.4507,2.3254;2.2721,-2.3498,1.2662;-3.489,-.0527,2.6092;-2.1448,-1.2393,2.7469;-1.7951,.4421,2.2557;-4.9806,-1.5845,.8289;-4.2801,-2.2672,-.6782;-3.7925,-2.9286,.9037;-.9212,-2.8997,-.8181;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5</scalar>
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.20826099999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-0.957924"
                              y3="-2.899965"
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
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                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
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                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                        <scalar units="unit:dalton">408.20826099999994</scalar>
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
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                        <scalar units="unit:dalton">408.20826099999994</scalar>
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.20826099999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-1.018982"
                              y3="-2.900985"
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a10 a13" order="S"/>
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                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                        <scalar units="unit:dalton">408.20826099999994</scalar>
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.20826099999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.9564,3.7208,-.3845;.2795,3.0877,-.4672;.3925,1.6959,-.5806;-.7692,.8865,-.6281;-2.0151,1.5555,-.4981;-2.1087,2.9457,-.3831;1.7823,1.1106,-.6138;2.0631,.1647,.5499;3.1829,-.7217,.3163;-.8365,-1.2197,-.791;.8424,-1.5721,-2.2124;-3.2695,.7196,-.3977;-2.7038,-.8195,.4167;1.1942,3.6874,-.4362;-3.0905,3.418,-.2831;-1.0172,4.8084,-.298;-3.6561,.428,-1.3899;-4.0808,1.2265,.1494;1.9328,.553,-1.5478;2.5113,1.9355,-.6222;2.1858,.7528,1.4908;-4.0857,-2.0063,.3733;-2.5117,-.3874,2.1758;1.1695,-.4668,.6943;4.4472,-.0424,.1985;3.2289,-1.7948,1.2744;.7137,-.7326,-2.9075;1.7744,-1.4822,-1.6351;.9208,-2.4844,-2.826;-.1844,-2.5333,-1.5576;5.2418,-.7657,-.0418;4.4174,.6967,-.6147;4.7453,.4907,1.1314;4.0354,-2.4992,1.0172;3.4061,-1.4473,2.3186;2.277,-2.3485,1.2622;-3.469,-.0689,2.6156;-2.1223,-1.2547,2.7278;-1.7807,.4306,2.2444;-4.9842,-1.5881,.8523;-4.3089,-2.2551,-.6737;-3.7917,-2.9293,.893;-1.0021,-2.8945,-.9116;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5</scalar>
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-1.218609"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.20826099999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
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                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a8 a9" order="S"/>
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                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
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                        <scalar units="unit:dalton">408.20826099999994</scalar>
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                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
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                              id="a11"
                              x3="0.846482"
                              y3="-1.57025"
                              z3="-2.205458"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.270737"
                              y3="0.720046"
                              z3="-0.397665"/>
                        <atom elementType="P"
                              id="a13"
                              x3="-2.704699"
                              y3="-0.819281"
                              z3="0.416268"/>
                        <atom elementType="H"
                              id="a14"
                              x3="1.193904"
                              y3="3.686714"
                              z3="-0.437697"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.090872"
                              y3="3.418834"
                              z3="-0.283706"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-1.017163"
                              y3="4.808359"
                              z3="-0.299313"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.657981"
                              y3="0.428781"
                              z3="-1.389727"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.08161"
                              y3="1.226823"
                              z3="0.150058"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.931019"
                              y3="0.551597"
                              z3="-1.54932"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.510487"
                              y3="1.933903"
                              z3="-0.623962"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.183836"
                              y3="0.750565"
                              z3="1.489322"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.086362"
                              y3="-2.006283"
                              z3="0.372896"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.512266"
                              y3="-0.387192"
                              z3="2.175353"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.168822"
                              y3="-0.469282"
                              z3="0.69139"/>
                        <atom elementType="C"
                              id="a25"
                              x3="4.44647"
                              y3="-0.042197"
                              z3="0.197835"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.228657"
                              y3="-1.796361"
                              z3="1.271305"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.727022"
                              y3="-0.721836"
                              z3="-2.891313"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.778287"
                              y3="-1.495092"
                              z3="-1.625882"/>
                        <atom elementType="H"
                              id="a29"
                              x3="0.912541"
                              y3="-2.475383"
                              z3="-2.833791"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.180332"
                              y3="-2.531656"
                              z3="-1.552439"/>
                        <atom elementType="H"
                              id="a31"
                              x3="5.241683"
                              y3="-0.764701"
                              z3="-0.042476"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.416747"
                              y3="0.697513"
                              z3="-0.61489"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.743543"
                              y3="0.490381"
                              z3="1.131294"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.035923"
                              y3="-2.499924"
                              z3="1.014037"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.404915"
                              y3="-1.449648"
                              z3="2.315972"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.277269"
                              y3="-2.350818"
                              z3="1.257978"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.46968"
                              y3="-0.069391"
                              z3="2.615513"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.122023"
                              y3="-1.254126"
                              z3="2.727134"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.781846"
                              y3="0.431389"
                              z3="2.243737"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-4.984625"
                              y3="-1.588759"
                              z3="0.852851"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-4.31017"
                              y3="-2.254357"
                              z3="-0.674102"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.79171"
                              y3="-2.929703"
                              z3="0.891626"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-0.991669"
                              y3="-2.891939"
                              z3="-0.90066"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a43" order="S"/>
                        <bond atomRefs2="a10 a30" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a27" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a22 a41" order="S"/>
                        <bond atomRefs2="a22 a40" order="S"/>
                        <bond atomRefs2="a22 a42" order="S"/>
                        <bond atomRefs2="a23 a37" order="S"/>
                        <bond atomRefs2="a23 a38" order="S"/>
                        <bond atomRefs2="a23 a39" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a32" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a34" order="S"/>
                     </bondArray>
                     <formula concise="C14H26NPPt">
                        <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.20826099999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.9567,3.7208,-.3857;.279,3.0873,-.4685;.3916,1.6955,-.5818;-.7706,.8866,-.629;-2.0163,1.5558,-.4987;-2.1093,2.9461,-.3839;1.781,1.1094,-.6153;2.0621,.163,.5479;3.1826,-.7224,.3142;-.8372,-1.2188,-.7915;.8465,-1.5702,-2.2055;-3.2707,.72,-.3977;-2.7047,-.8193,.4163;1.1939,3.6867,-.4377;-3.0909,3.4188,-.2837;-1.0172,4.8084,-.2993;-3.658,.4288,-1.3897;-4.0816,1.2268,.1501;1.931,.5516,-1.5493;2.5105,1.9339,-.624;2.1838,.7506,1.4893;-4.0864,-2.0063,.3729;-2.5123,-.3872,2.1754;1.1688,-.4693,.6914;4.4465,-.0422,.1978;3.2287,-1.7964,1.2713;.727,-.7218,-2.8913;1.7783,-1.4951,-1.6259;.9125,-2.4754,-2.8338;-.1803,-2.5317,-1.5524;5.2417,-.7647,-.0425;4.4167,.6975,-.6149;4.7435,.4904,1.1313;4.0359,-2.4999,1.014;3.4049,-1.4496,2.316;2.2773,-2.3508,1.258;-3.4697,-.0694,2.6155;-2.122,-1.2541,2.7271;-1.7818,.4314,2.2437;-4.9846,-1.5888,.8529;-4.3102,-2.2544,-.6741;-3.7917,-2.9297,.8916;-.9917,-2.8919,-.9007;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.244021488507</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.244511670019</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.244897328272</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245178837681</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245411252240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245566517441</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245706618353</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245748938594</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245819518066</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245820519198</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245850998029</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245820623306</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245862318161</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245929515938</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245910444237</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.245964714376</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246004002727</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246031232885</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246062506088</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246084352065</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246102744766</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246096761669</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246102454832</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246104268756</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246104858192</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="390">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
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                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.9567"
                        y3="3.721021"
                        z3="-0.385815"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.279034"
                        y3="3.087721"
                        z3="-0.46916"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.391734"
                        y3="1.695919"
                        z3="-0.582532"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.770293"
                        y3="0.886957"
                        z3="-0.629677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.016021"
                        y3="1.555925"
                        z3="-0.49851"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.109244"
                        y3="2.946162"
                        z3="-0.383372"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.781214"
                        y3="1.109891"
                        z3="-0.615379"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.061581"
                        y3="0.164787"
                        z3="0.54917"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.180539"
                        y3="-0.722809"
                        z3="0.316404"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="-0.836755"
                        y3="-1.218325"
                        z3="-0.793277"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.845645"
                        y3="-1.569701"
                        z3="-2.209504"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.270198"
                        y3="0.719827"
                        z3="-0.396892"/>
                  <atom elementType="P"
                        id="a13"
                        x3="-2.70327"
                        y3="-0.819719"
                        z3="0.416123"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.193876"
                        y3="3.687251"
                        z3="-0.43846"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.090797"
                        y3="3.418704"
                        z3="-0.282598"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.017319"
                        y3="4.808585"
                        z3="-0.299273"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.657976"
                        y3="0.428649"
                        z3="-1.388774"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.080857"
                        y3="1.226306"
                        z3="0.151422"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.931588"
                        y3="0.55126"
                        z3="-1.548876"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.510694"
                        y3="1.934393"
                        z3="-0.624367"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.185044"
                        y3="0.753868"
                        z3="1.489448"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.084766"
                        y3="-2.006936"
                        z3="0.373014"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.509717"
                        y3="-0.388673"
                        z3="2.175335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.167454"
                        y3="-0.465729"
                        z3="0.694422"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.445329"
                        y3="-0.044754"
                        z3="0.19752"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.225738"
                        y3="-1.794783"
                        z3="1.275745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.724581"
                        y3="-0.722037"
                        z3="-2.896016"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.778357"
                        y3="-1.493519"
                        z3="-1.631592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.911435"
                        y3="-2.475187"
                        z3="-2.837324"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.180302"
                        y3="-2.530883"
                        z3="-1.555315"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.239244"
                        y3="-0.768934"
                        z3="-0.042045"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.415958"
                        y3="0.693363"
                        z3="-0.616672"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.744048"
                        y3="0.489275"
                        z3="1.129629"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.031717"
                        y3="-2.500128"
                        z3="1.019329"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.403356"
                        y3="-1.446111"
                        z3="2.319532"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.273494"
                        y3="-2.347822"
                        z3="1.264354"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.466863"
                        y3="-0.071204"
                        z3="2.616316"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.119064"
                        y3="-1.255931"
                        z3="2.72632"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.779308"
                        y3="0.429915"
                        z3="2.243758"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.982846"
                        y3="-1.589721"
                        z3="0.853581"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.309069"
                        y3="-2.254664"
                        z3="-0.67396"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.789717"
                        y3="-2.930499"
                        z3="0.891264"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.990578"
                        y3="-2.89171"
                        z3="-0.903298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
               </bondArray>
               <formula concise="C14H26NPPt">
                  <atomArray count="14 26 1 1 1" elementType="C H N P Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.20826099999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H21NP.CH3.Pt.2H/c1-14(2)9-8-12-6-5-7-13(10-12)11-15(3)4;;;;/h5-7H,8-9,11H2,1-4H3;1H3;;;/rC14H26NPPt/c1-15(2)10-9-12-7-6-8-13-11-16(3,4)17(5)14(12)13/h6-8H,9-11,17H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.9567,3.721,-.3858;.279,3.0877,-.4692;.3917,1.6959,-.5825;-.7703,.887,-.6297;-2.016,1.5559,-.4985;-2.1092,2.9462,-.3834;1.7812,1.1099,-.6154;2.0616,.1648,.5492;3.1805,-.7228,.3164;-.8368,-1.2183,-.7933;.8456,-1.5697,-2.2095;-3.2702,.7198,-.3969;-2.7033,-.8197,.4161;1.1939,3.6873,-.4385;-3.0908,3.4187,-.2826;-1.0173,4.8086,-.2993;-3.658,.4286,-1.3888;-4.0809,1.2263,.1514;1.9316,.5513,-1.5489;2.5107,1.9344,-.6244;2.185,.7539,1.4894;-4.0848,-2.0069,.373;-2.5097,-.3887,2.1753;1.1675,-.4657,.6944;4.4453,-.0448,.1975;3.2257,-1.7948,1.2757;.7246,-.722,-2.896;1.7784,-1.4935,-1.6316;.9114,-2.4752,-2.8373;-.1803,-2.5309,-1.5553;5.2392,-.7689,-.042;4.416,.6934,-.6167;4.744,.4893,1.1296;4.0317,-2.5001,1.0193;3.4034,-1.4461,2.3195;2.2735,-2.3478,1.2644;-3.4669,-.0712,2.6163;-2.1191,-1.2559,2.7263;-1.7793,.4299,2.2438;-4.9828,-1.5897,.8536;-4.3091,-2.2547,-.674;-3.7897,-2.9305,.8913;-.9906,-2.8917,-.9033;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5</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">-1063.18962261</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1634.53701786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2697.72664047</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4745.87664537</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2048.15000490</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2039.47903134</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">976.28940872</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.08901071</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">74.999962540478</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">74.999962540478</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">149.999925080957</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-90.924868765677</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-5.243534868354</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-96.168403634032</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054398874</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">434.43</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1063.24402149</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.36612302</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01851912</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1062.85654681</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02135166</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.36612302</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.38747468</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1062.85654681</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1062.85560260</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03275591</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01615222</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02095156</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06985969</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1062.85560260</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06985969</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1062.92546229</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.31855920</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054437774</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054479886</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054471715</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054466428</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054449914</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054461871</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054410807</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054439506</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054391172</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054410667</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054377393</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054411468</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054411075</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054392383</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054429461</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054414764</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054437339</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054445488</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054451815</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054483747</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054454581</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054452756</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054476729</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054471499</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="390">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="390"
                            units="nonsi:electronvolt">-2101.9300 -391.1416 -279.0782 -278.9269 -278.8241 -278.6902 -278.6880 -278.5674 -278.3795 -278.1385 -278.0776 -278.0388 -278.0106 -277.9687 -277.9534 -277.8605 -180.9985 -130.3851 -130.3778 -130.3372 -107.6388 -60.0732 -59.6687 -58.9144 -25.5001 -23.4489 -22.2313 -21.3616 -20.6900 -19.8024 -19.5790 -19.3698 -18.8116 -18.7645 -17.7444 -16.3772 -15.8045 -15.3541 -15.2770 -14.0943 -13.4456 -13.2099 -13.0596 -12.9319 -12.7715 -12.5272 -12.4072 -12.3017 -11.8645 -11.6996 -11.5838 -11.2557 -10.9072 -10.8725 -10.7487 -10.6571 -10.5730 -10.5467 -10.2263 -10.0524 -9.9698 -9.8674 -9.5191 -9.2445 -9.0925 -9.0193 -8.4786 -7.9049 -7.6841 -7.2995 -6.7258 -6.4597 -6.3977 -6.0352 -5.7382 -0.1277 0.3513 0.4412 0.8459 1.1936 1.9219 2.0992 2.1968 2.3958 2.5526 2.6889 2.7983 2.8928 3.1630 3.3099 3.3432 3.4891 3.5549 3.7999 3.8265 3.9355 4.0845 4.2183 4.3072 4.3553 4.4320 4.6127 4.7746 4.9958 5.0058 5.2002 5.4577 5.8136 6.0104 6.0442 6.3513 6.5042 6.8644 7.0489 7.3543 7.6707 8.1517 8.2532 8.3921 8.9360 9.3482 9.5717 9.8819 10.1276 10.2825 10.7579 10.8467 11.1676 11.4094 11.8923 12.1574 12.2805 12.3694 12.8011 13.0101 13.1358 13.3841 13.5268 13.5994 13.7678 14.0634 14.2828 14.6058 14.7498 15.0327 15.1488 15.5109 15.7460 15.9057 16.2767 16.3537 16.6795 16.7459 16.8528 17.0259 17.2534 17.4082 17.4572 17.6176 17.6508 17.8032 17.9584 18.0130 18.1370 18.2302 18.3574 18.4983 18.5728 18.6262 18.7605 18.8551 18.9123 19.1292 19.1502 19.1643 19.4211 19.5918 19.6521 19.7461 19.7897 19.9556 20.2060 20.2627 20.3342 20.6894 21.0335 21.0998 21.1173 21.3090 21.6510 21.7715 21.9685 22.1014 22.6605 22.7948 23.2382 23.3592 23.7214 24.0263 24.1548 24.2368 24.6608 24.8396 25.6102 25.8629 25.9548 26.3671 26.8851 27.2079 27.5912 28.1366 28.1848 28.4718 29.1013 29.2316 30.2205 30.4337 30.8931 31.1721 31.6348 32.2374 32.7425 32.9794 33.3724 33.6836 33.8307 34.0170 34.3735 34.9930 35.1670 35.5499 35.8816 36.1468 36.7716 37.4594 37.8796 38.2017 38.6639 39.0040 39.1226 39.8324 40.4310 40.5495 40.7942 40.9441 41.0784 41.2766 41.5552 41.6976 42.0858 42.3591 42.5062 42.5975 42.8280 43.0818 43.4092 44.1410 44.9046 45.4898 45.8988 46.4691 46.7659 46.8778 47.0041 47.0883 47.3480 47.5687 47.6247 47.9703 48.0242 48.3162 48.5074 48.5619 48.7623 48.8184 48.9969 49.3283 49.3530 49.5438 49.9462 49.9846 50.2110 50.4288 50.5210 50.7517 50.8438 50.9349 51.1730 51.5608 51.9108 52.2824 52.4158 52.5783 52.7737 52.9174 53.0682 53.2582 53.4027 53.7450 53.8609 53.9770 54.1443 54.2249 54.4734 54.6339 55.1338 55.5009 55.5601 56.1187 56.2308 56.5521 56.9827 57.3958 57.8756 58.8008 58.9514 59.8741 60.0513 60.3936 60.4652 60.8681 61.0468 61.1986 61.4647 62.1569 62.5589 62.9646 63.1949 63.4487 64.1317 64.3554 64.7330 65.1515 65.7582 66.0225 66.1326 66.3441 66.4758 66.4948 66.9009 67.1577 67.4776 67.8394 67.9838 68.6493 69.0001 69.2476 70.0643 70.6682 70.9482 72.1217 72.3640 72.4477 72.8317 73.0282 73.2280 73.6034 73.8899 74.2352 74.5199 75.3640 75.8458 77.1299 77.2725 77.9823 78.5886 79.0104 79.0920 79.4209 79.4695 79.5599 79.8220 79.9712 80.2558 80.6830 81.1327 81.8451 81.9398 82.4182 83.2835 83.6867 84.4016 85.6101 86.8373 87.4402 88.6140 88.8553 97.5379 1392.3350 7694.5288</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054472290</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1063.246104687348</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">63.45793 -64.60921 -1.15128 130.33538 -130.91562 -0.58024 75.05320 -74.18573 0.86746</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.55390</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.94971</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
