<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">6s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 2 2 3 3 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 5 2 2 2 2 6 7 2 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Os</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Os</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Os</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Os</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Os"
                        id="a1"
                        x3="-0.000409"
                        y3="-0.125352"
                        z3="-0.142784"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.113631"
                        y3="0.995118"
                        z3="1.309141"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.21751"
                        y3="2.036854"
                        z3="-0.689066"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-2.338898"
                        y3="0.047052"
                        z3="-0.161145"/>
                  <atom elementType="P"
                        id="a5"
                        x3="2.339077"
                        y3="-0.195739"
                        z3="-0.163239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.094523"
                        y3="-1.77677"
                        z3="-0.686797"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.194366"
                        y3="-1.739039"
                        z3="-0.660268"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.737721"
                        y3="-2.5751"
                        z3="-0.019622"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.751482"
                        y3="-2.008545"
                        z3="-1.704846"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.154436"
                        y3="1.026717"
                        z3="-1.257308"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.8092"
                        y3="2.033538"
                        z3="-0.983628"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.25147"
                        y3="0.984284"
                        z3="-1.184296"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.842108"
                        y3="0.833376"
                        z3="-2.293411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.134759"
                        y3="0.115607"
                        z3="1.458218"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.81439"
                        y3="-0.666221"
                        z3="2.162574"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.233839"
                        y3="0.120351"
                        z3="1.391141"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.77596"
                        y3="1.078547"
                        z3="1.850457"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0210"
                        y3="1.607544"
                        z3="-0.832821"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.120394"
                        y3="1.626713"
                        z3="-0.786829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.618521"
                        y3="2.440908"
                        z3="-0.239178"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.691694"
                        y3="1.723901"
                        z3="-1.875149"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.234447"
                        y3="-1.237705"
                        z3="-1.105757"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.959283"
                        y3="-2.223165"
                        z3="-0.702678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.326157"
                        y3="-1.107171"
                        z3="-1.049443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.906058"
                        y3="-1.198511"
                        z3="-2.153808"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.116654"
                        y3="-0.049498"
                        z3="1.493834"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.692077"
                        y3="0.748167"
                        z3="2.120026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.211287"
                        y3="0.056816"
                        z3="1.442596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.863174"
                        y3="-1.017378"
                        z3="1.95067"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.085367"
                        y3="-1.695362"
                        z3="0.868154"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-0.139801"
                        y3="-2.702065"
                        z3="1.437784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.256196"
                        y3="3.468007"
                        z3="0.169777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.314068"
                        y3="3.801383"
                        z3="-0.057087"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.18804"
                        y3="2.487841"
                        z3="1.775751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.76496"
                        y3="2.477588"
                        z3="2.361466"/>
                  <atom elementType="B"
                        id="a36"
                        x3="-0.029925"
                        y3="2.273056"
                        z3="1.452554"/>
                  <atom elementType="N"
                        id="a37"
                        x3="0.334133"
                        y3="3.029666"
                        z3="0.111749"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.055427"
                        y3="1.169575"
                        z3="-1.368172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.033852"
                        y3="-1.074079"
                        z3="-1.468677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C7H26BNOOsP2">
                  <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.0695219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:-.0004,-.1254,-.1428;.1136,.9951,1.3091;.2175,2.0369,-.6891;-2.3389,.0471,-.1611;2.3391,-.1957,-.1632;3.0945,-1.7768,-.6868;4.1944,-1.739,-.6603;2.7377,-2.5751,-.0196;2.7515,-2.0085,-1.7048;3.1544,1.0267,-1.2573;2.8092,2.0335,-.9836;4.2515,.9843,-1.1843;2.8421,.8334,-2.2934;3.1348,.1156,1.4582;2.8144,-.6662,2.1626;4.2338,.1204,1.3911;2.776,1.0785,1.8505;-3.021,1.6075,-.8328;-4.1204,1.6267,-.7868;-2.6185,2.4409,-.2392;-2.6917,1.7239,-1.8751;-3.2344,-1.2377,-1.1058;-2.9593,-2.2232,-.7027;-4.3262,-1.1072,-1.0494;-2.9061,-1.1985,-2.1538;-3.1167,-.0495,1.4938;-2.6921,.7482,2.12;-4.2113,.0568,1.4426;-2.8632,-1.0174,1.9507;-.0854,-1.6954,.8682;-.1398,-2.7021,1.4378;1.2562,3.468,.1698;-.3141,3.8014,-.0571;-1.188,2.4878,1.7758;.765,2.4776,2.3615;-.0299,2.2731,1.4526;.3341,3.0297,.1117;.0554,1.1696,-1.3682;-.0339,-1.0741,-1.4687;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">967</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-19-minim_PROD_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">134</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">338</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1326.1753362369 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.652e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.019 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.012 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.033 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">967</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-19-minim_PROD_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">134</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">338</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1319.7246749781 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">1.620e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.022 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.012 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.036 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="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOPT Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</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="Os"
                              id="a1"
                              x3="-0.000232"
                              y3="-0.109162"
                              z3="-0.075586"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.222526"
                              y3="1.244441"
                              z3="1.538728"/>
                        <atom elementType="H"
                              id="a3"
                              x3="0.204929"
                              y3="2.137805"
                              z3="-0.592253"/>
                        <atom elementType="P"
                              id="a4"
                              x3="-2.342093"
                              y3="0.010936"
                              z3="-0.161932"/>
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                              y3="3.144869"
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                              x3="0.85156"
                              y3="2.51914"
                              z3="2.413699"/>
                        <atom elementType="B"
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                              x3="0.044659"
                              y3="2.239831"
                              z3="1.539804"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.296607"
                              y3="3.099787"
                              z3="0.223917"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.033731"
                              y3="1.251429"
                              z3="-1.26148"/>
                        <atom elementType="H"
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                              x3="-0.025857"
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                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <formula convention="iupac:inchi"
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                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               <module cmlx:templateRef="geometry">
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                              y3="3.206953"
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               <module cmlx:templateRef="geometry">
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                              x3="0.275816"
                              y3="3.195612"
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                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
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                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
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                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
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                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                        <scalar units="unit:dalton">377.0695219999999</scalar>
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               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               <module cmlx:templateRef="geometry">
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                              y3="2.472161"
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                              y3="2.18375"
                              z3="1.704309"/>
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                              x3="0.410458"
                              y3="3.162614"
                              z3="0.60268"/>
                        <atom elementType="H"
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                              x3="0.055702"
                              y3="1.312538"
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                              x3="-0.011499"
                              y3="-0.922467"
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                        <bond atomRefs2="a6 a7" order="S"/>
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                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
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                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
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                        <bond atomRefs2="a18 a20" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
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                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="3.150637"
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                              y3="1.333962"
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                        <bond atomRefs2="a35 a36" order="S"/>
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                              y3="2.391464"
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                              y3="2.128977"
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                              y3="3.140696"
                              z3="0.704342"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.078502"
                              y3="1.340934"
                              z3="-1.108306"/>
                        <atom elementType="H"
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                              x3="0.001315"
                              y3="-0.890954"
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                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
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                        <bond atomRefs2="a4 a18" order="S"/>
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                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
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                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
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                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
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                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
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                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="2.316468"
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                              y3="2.079706"
                              z3="1.824005"/>
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                              x3="0.363521"
                              y3="3.13247"
                              z3="0.781172"/>
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                              id="a38"
                              x3="0.108673"
                              y3="1.36216"
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                              id="a39"
                              x3="0.009654"
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
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                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
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                        <bond atomRefs2="a18 a20" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
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                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              z3="1.882139"/>
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                              y3="3.107151"
                              z3="0.864144"/>
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                              id="a38"
                              x3="0.134481"
                              y3="1.388943"
                              z3="-1.046185"/>
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                              x3="0.007914"
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                        <bond atomRefs2="a4 a22" order="S"/>
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                        <bond atomRefs2="a5 a10" order="S"/>
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                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
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                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
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                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
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                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="3.059527"
                              z3="0.949074"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
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                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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               </module>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-1.715129"
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                              x3="0.164806"
                              y3="2.040589"
                              z3="3.112259"/>
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                              x3="-0.259659"
                              y3="1.893682"
                              z3="1.976791"/>
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                              id="a37"
                              x3="0.335464"
                              y3="3.052012"
                              z3="1.04296"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.17645"
                              y3="1.437303"
                              z3="-0.981907"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.003217"
                              y3="-0.763619"
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                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Os"
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                              x3="-3.100574"
                              y3="-1.398462"
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                              x3="-0.174369"
                              y3="-1.734524"
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                              y3="-2.787905"
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                              id="a34"
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                              id="a35"
                              x3="0.273283"
                              y3="1.968176"
                              z3="3.115865"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.213695"
                              y3="1.841377"
                              z3="2.001711"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.329316"
                              y3="3.01767"
                              z3="1.055596"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.187056"
                              y3="1.426785"
                              z3="-0.976741"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.018359"
                              y3="-0.768504"
                              z3="-1.505471"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
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                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
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                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Os"
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                              x3="0.02093"
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                              y3="0.721952"
                              z3="1.602591"/>
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                              x3="0.190794"
                              y3="2.646203"
                              z3="0.108758"/>
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                              x3="-2.298714"
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                              z3="-0.272724"/>
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                              id="a5"
                              x3="2.332894"
                              y3="-0.19463"
                              z3="-0.287277"/>
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                              x3="3.142448"
                              y3="-1.690802"
                              z3="0.394201"/>
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                              id="a7"
                              x3="4.226263"
                              y3="-1.702113"
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                              id="a9"
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                              z3="-0.059493"/>
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                              y3="-1.861388"
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                              y3="-0.476924"
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                              x3="-3.319729"
                              y3="-0.371725"
                              z3="1.1480"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.036299"
                              y3="0.213215"
                              z3="2.034172"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.396606"
                              y3="-0.253113"
                              z3="0.95168"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.09809"
                              y3="-1.429596"
                              z3="1.351581"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.173569"
                              y3="-1.740971"
                              z3="0.746377"/>
                        <atom elementType="O"
                              id="a31"
                              x3="-0.303407"
                              y3="-2.800988"
                              z3="1.19973"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.334765"
                              y3="3.148839"
                              z3="1.201573"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-0.148113"
                              y3="3.880099"
                              z3="1.247264"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.418662"
                              y3="1.859748"
                              z3="2.034598"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.283929"
                              y3="1.912277"
                              z3="3.124951"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.20466"
                              y3="1.803093"
                              z3="2.009543"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.333541"
                              y3="2.996496"
                              z3="1.082426"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.186139"
                              y3="1.439919"
                              z3="-0.973417"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.024514"
                              y3="-0.744003"
                              z3="-1.526688"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0209,-.0476,-.0595;.3459,.722,1.6026;.1908,2.6462,.1088;-2.2987,.174,-.2727;2.3329,-.1946,-.2873;3.1424,-1.6908,.3942;4.2263,-1.7021,.2005;2.9607,-1.7342,1.4778;2.6775,-2.5779,-.0595;2.9333,-.1831,-2.0176;2.5565,.7234,-2.5119;4.0325,-.2157,-2.0745;2.5078,-1.0515,-2.5397;3.3517,1.1453,.4593;3.1175,1.2228,1.5319;4.4308,.9629,.3372;3.0996,2.0955,-.0356;-2.9679,1.8466,-.6175;-4.0621,1.8309,-.7398;-2.708,2.5108,.2188;-2.4976,2.2295,-1.5344;-3.0124,-.8037,-1.6481;-2.7544,-1.8614,-1.4958;-4.1063,-.6927,-1.7088;-2.5504,-.4769,-2.5903;-3.3197,-.3717,1.148;-3.0363,.2132,2.0342;-4.3966,-.2531,.9517;-3.0981,-1.4296,1.3516;-.1736,-1.741,.7464;-.3034,-2.801,1.1997;1.3348,3.1488,1.2016;-.1481,3.8801,1.2473;-1.4187,1.8597,2.0346;.2839,1.9123,3.125;-.2047,1.8031,2.0095;.3335,2.9965,1.0824;.1861,1.4399,-.9734;-.0245,-.744,-1.5267;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Os"
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                              y3="-0.050387"
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                              y3="0.732438"
                              z3="1.602212"/>
                        <atom elementType="H"
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                              x3="0.185669"
                              y3="2.644946"
                              z3="0.105496"/>
                        <atom elementType="P"
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                              x3="-2.297712"
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                              z3="-0.272163"/>
                        <atom elementType="P"
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                              x3="2.334809"
                              y3="-0.198446"
                              z3="-0.287436"/>
                        <atom elementType="C"
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                              x3="3.143335"
                              y3="-1.699174"
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                        <atom elementType="H"
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                              y3="-1.709486"
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                              y3="-2.58333"
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                              x3="-2.552466"
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                              x3="-3.317873"
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                              y3="-1.744074"
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                              y3="-2.804394"
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                              x3="1.32079"
                              y3="3.170519"
                              z3="1.196362"/>
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                              x3="-0.171322"
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                        <atom elementType="H"
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                              x3="0.291404"
                              y3="1.926849"
                              z3="3.123022"/>
                        <atom elementType="B"
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                              x3="-0.20452"
                              y3="1.811111"
                              z3="2.011609"/>
                        <atom elementType="N"
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                              x3="0.321838"
                              y3="3.003839"
                              z3="1.07704"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.188054"
                              y3="1.436725"
                              z3="-0.975587"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.025128"
                              y3="-0.747422"
                              z3="-1.526973"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0224,-.0504,-.0601;.3496,.7324,1.6022;.1857,2.6449,.1055;-2.2977,.1731,-.2722;2.3348,-.1984,-.2874;3.1433,-1.6992,.3855;4.2274,-1.7095,.1935;2.9597,-1.7493,1.4685;2.6791,-2.5833,-.0746;2.9366,-.1759,-2.017;2.5636,.7359,-2.5045;4.0357,-.2119,-2.0731;2.5084,-1.0387,-2.5459;3.354,1.1357,.4689;3.1153,1.2092,1.5407;4.4332,.951,.3506;3.1067,2.0887,-.0232;-2.9665,1.8455,-.6197;-4.0606,1.8302,-.7421;-2.7068,2.5106,.2161;-2.496,2.227,-1.5371;-3.0137,-.8067,-1.6448;-2.7561,-1.8642,-1.4905;-4.1076,-.695,-1.7045;-2.5525,-.4821,-2.5881;-3.3179,-.3684,1.1508;-3.0329,.2183,2.0353;-4.3948,-.2489,.9554;-3.0973,-1.4261,1.3566;-.1722,-1.7441,.7449;-.3016,-2.8044,1.1976;1.3208,3.1705,1.1964;-.1713,3.8827,1.2328;-1.4185,1.8606,2.0442;.2914,1.9268,3.123;-.2045,1.8111,2.0116;.3218,3.0038,1.077;.1881,1.4367,-.9756;-.0251,-.7474,-1.527;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Os"
                              id="a1"
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                              z3="-0.272103"/>
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                              x3="-3.031112"
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                        <atom elementType="H"
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                              x3="-3.095403"
                              y3="-1.429172"
                              z3="1.354493"/>
                        <atom elementType="C"
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                              x3="-0.170916"
                              y3="-1.743168"
                              z3="0.744455"/>
                        <atom elementType="O"
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                              x3="-0.299283"
                              y3="-2.803797"
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                              x3="1.318195"
                              y3="3.174336"
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                              id="a33"
                              x3="-0.175345"
                              y3="3.883427"
                              z3="1.227539"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.41775"
                              y3="1.861288"
                              z3="2.04603"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.294556"
                              y3="1.930308"
                              z3="3.12077"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.203802"
                              y3="1.813253"
                              z3="2.010563"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.319643"
                              y3="3.00532"
                              z3="1.073653"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.187491"
                              y3="1.436442"
                              z3="-0.978007"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.025586"
                              y3="-0.747339"
                              z3="-1.527907"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0225,-.0497,-.0611;.3493,.7341,1.6012;.1842,2.6443,.1025;-2.2976,.1731,-.2721;2.335,-.1986,-.2877;3.1421,-1.6995,.3867;4.2264,-1.7105,.1959;2.9574,-1.7485,1.4696;2.6778,-2.5839,-.0729;2.9378,-.1769,-2.0167;2.5675,.7359,-2.5043;4.0368,-.2159,-2.0725;2.5073,-1.0385,-2.546;3.3546,1.1344,.47;3.116,1.2056,1.5419;4.4337,.9491,.3513;3.1076,2.0886,-.0197;-2.9674,1.8459,-.6162;-4.0616,1.8302,-.7379;-2.7075,2.5094,.2207;-2.4978,2.2293,-1.5332;-3.0138,-.8047,-1.646;-2.7557,-1.8623,-1.4935;-4.1078,-.6934,-1.705;-2.5531,-.4784,-2.589;-3.3166,-.3713,1.1506;-3.0311,.214,2.0359;-4.3938,-.2519,.9563;-3.0954,-1.4292,1.3545;-.1709,-1.7432,.7445;-.2993,-2.8038,1.1967;1.3182,3.1743,1.1929;-.1753,3.8834,1.2275;-1.4178,1.8613,2.046;.2946,1.9303,3.1208;-.2038,1.8133,2.0106;.3196,3.0053,1.0737;.1875,1.4364,-.978;-.0256,-.7473,-1.5279;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              z3="0.1022"/>
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                              y3="-0.198347"
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                              y3="3.173855"
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                              z3="2.010924"/>
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                              y3="3.004506"
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                              y3="1.436832"
                              z3="-0.979706"/>
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                              id="a39"
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                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
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                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="H"
                              id="a29"
                              x3="-3.094226"
                              y3="-1.433832"
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                        <atom elementType="C"
                              id="a30"
                              x3="-0.169659"
                              y3="-1.745103"
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                        <atom elementType="O"
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                              x3="-0.295003"
                              y3="-2.808249"
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                              x3="1.316475"
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                              x3="-0.177652"
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                              z3="1.229342"/>
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                              id="a34"
                              x3="-1.415978"
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                        <atom elementType="H"
                              id="a35"
                              x3="0.29981"
                              y3="1.927488"
                              z3="3.12015"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.202081"
                              y3="1.810644"
                              z3="2.011471"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.317741"
                              y3="3.003493"
                              z3="1.073694"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.187215"
                              y3="1.436849"
                              z3="-0.980216"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.027381"
                              y3="-0.744012"
                              z3="-1.531962"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0222,-.0495,-.0639;.3493,.7317,1.5997;.1812,2.6426,.1026;-2.2979,.1745,-.2728;2.3351,-.1982,-.2887;3.1429,-1.6938,.3969;4.2275,-1.705,.2077;2.9569,-1.7347,1.4799;2.6807,-2.5826,-.0563;2.939,-.187,-2.0171;2.5707,.7237,-2.5101;4.0379,-.2288,-2.0724;2.5064,-1.0505,-2.5414;3.3532,1.139,.4634;3.1126,1.2136,1.5347;4.4324,.9533,.3474;3.1068,2.0919,-.0293;-2.9684,1.8483,-.6101;-4.0627,1.8327,-.731;-2.7082,2.5089,.2291;-2.4997,2.2355,-1.526;-3.0152,-.7981,-1.6497;-2.7569,-1.8563,-1.5014;-4.1093,-.6868,-1.7073;-2.5555,-.4682,-2.5918;-3.3153,-.3751,1.1491;-3.0281,.2067,2.0361;-4.3928,-.2545,.957;-3.0942,-1.4338,1.3486;-.1697,-1.7451,.7375;-.295,-2.8082,1.1846;1.3165,3.1724,1.1915;-.1777,3.881,1.2293;-1.416,1.8569,2.0511;.2998,1.9275,3.1202;-.2021,1.8106,2.0115;.3177,3.0035,1.0737;.1872,1.4368,-.9802;-.0274,-.744,-1.532;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="2.335046"
                              y3="-0.1982"
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                              y3="-1.692206"
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                              y3="1.926796"
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                              z3="2.011997"/>
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                              z3="-0.98076"/>
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                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
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                        <bond atomRefs2="a3 a37" order="S"/>
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                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
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                        <bond atomRefs2="a32 a37" order="S"/>
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                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.17764"
                              y3="2.641629"
                              z3="0.102464"/>
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                              x3="-2.297809"
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                              z3="-0.272514"/>
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                              x3="2.335054"
                              y3="-0.198357"
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                              y3="-1.691951"
                              z3="0.40042"/>
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                              y3="0.205307"
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                        <atom elementType="H"
                              id="a28"
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                              y3="-0.253655"
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                        <atom elementType="H"
                              id="a29"
                              x3="-3.095149"
                              y3="-1.434355"
                              z3="1.346953"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.169043"
                              y3="-1.747368"
                              z3="0.734138"/>
                        <atom elementType="O"
                              id="a31"
                              x3="-0.291949"
                              y3="-2.813337"
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                              id="a32"
                              x3="1.315209"
                              y3="3.170328"
                              z3="1.189031"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-0.178401"
                              y3="3.880004"
                              z3="1.230819"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.415634"
                              y3="1.854738"
                              z3="2.053594"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.301636"
                              y3="1.927517"
                              z3="3.12033"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.201678"
                              y3="1.809475"
                              z3="2.012426"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.316088"
                              y3="3.002286"
                              z3="1.073214"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.188611"
                              y3="1.435401"
                              z3="-0.98119"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.027411"
                              y3="-0.743501"
                              z3="-1.532024"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0222,-.05,-.0638;.3494,.7305,1.6002;.1776,2.6416,.1025;-2.2978,.1752,-.2725;2.3351,-.1984,-.2882;3.1439,-1.692,.4004;4.2283,-1.7031,.2102;2.959,-1.7297,1.4838;2.6818,-2.5824,-.0495;2.9385,-.1903,-2.0167;2.5676,.718,-2.5122;4.0375,-.2296,-2.0725;2.5078,-1.0563,-2.5385;3.3525,1.141,.4613;3.1109,1.2179,1.5323;4.4319,.9553,.3466;3.107,2.0928,-.0339;-2.9678,1.8496,-.6083;-4.0621,1.8339,-.7296;-2.7081,2.5095,.2315;-2.499,2.2377,-1.5238;-3.0156,-.7956,-1.6505;-2.7578,-1.8541,-1.5035;-4.1095,-.6835,-1.7081;-2.5555,-.4648,-2.5922;-3.3156,-.3752,1.1488;-3.0277,.2053,2.0365;-4.393,-.2537,.9572;-3.0951,-1.4344,1.347;-.169,-1.7474,.7341;-.2919,-2.8133,1.1753;1.3152,3.1703,1.189;-.1784,3.88,1.2308;-1.4156,1.8547,2.0536;.3016,1.9275,3.1203;-.2017,1.8095,2.0124;.3161,3.0023,1.0732;.1886,1.4354,-.9812;-.0274,-.7435,-1.532;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="-0.050306"
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                        <atom elementType="H"
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                              x3="0.175539"
                              y3="2.641565"
                              z3="0.102254"/>
                        <atom elementType="P"
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                              x3="-2.297652"
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                              x3="2.335122"
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                              z3="-0.287656"/>
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                              x3="3.144487"
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                        <atom elementType="H"
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                              y3="1.928081"
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                              z3="2.012752"/>
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                              y3="3.002183"
                              z3="1.072797"/>
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                              x3="0.189947"
                              y3="1.43434"
                              z3="-0.981544"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.027087"
                              y3="-0.744197"
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                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
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                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0223,-.0503,-.0632;.3496,.7305,1.6006;.1755,2.6416,.1023;-2.2977,.1755,-.2721;2.3351,-.1987,-.2877;3.1445,-1.6918,.4014;4.2287,-1.703,.2103;2.9604,-1.7289,1.4849;2.682,-2.5825,-.0477;2.9382,-.1913,-2.0164;2.5659,.716,-2.5125;4.0373,-.229,-2.0724;2.5088,-1.0585,-2.5374;3.3523,1.1415,.4607;3.1113,1.2192,1.5317;4.4317,.9563,.3453;3.1061,2.0926,-.0355;-2.9672,1.8502,-.6074;-4.0614,1.8347,-.729;-2.7078,2.5097,.2328;-2.4981,2.2385,-1.5226;-3.0153,-.7945,-1.6508;-2.758,-1.8532,-1.5042;-4.1093,-.682,-1.7086;-2.555,-.4635,-2.5922;-3.316,-.3753,1.1486;-3.0282,.2047,2.0366;-4.3933,-.2534,.9567;-3.0958,-1.4346,1.3463;-.1689,-1.7482,.7337;-.2912,-2.8154,1.1719;1.3141,3.1704,1.1875;-.1794,3.8799,1.2309;-1.4156,1.8541,2.0547;.3023,1.9281,3.1202;-.2017,1.8093,2.0128;.3149,3.0022,1.0728;.1899,1.4343,-.9815;-.0271,-.7442,-1.5314;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Os"
                              id="a1"
                              x3="0.022385"
                              y3="-0.050321"
                              z3="-0.062677"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.349911"
                              y3="0.731123"
                              z3="1.600825"/>
                        <atom elementType="H"
                              id="a3"
                              x3="0.174043"
                              y3="2.642013"
                              z3="0.101946"/>
                        <atom elementType="P"
                              id="a4"
                              x3="-2.297492"
                              y3="0.175498"
                              z3="-0.271836"/>
                        <atom elementType="P"
                              id="a5"
                              x3="2.335204"
                              y3="-0.198975"
                              z3="-0.287304"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.144474"
                              y3="-1.692547"
                              z3="0.40071"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.228682"
                              y3="-1.70376"
                              z3="0.209415"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.960598"
                              y3="-1.730497"
                              z3="1.484215"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.681692"
                              y3="-2.582748"
                              z3="-0.049033"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.938284"
                              y3="-0.190729"
                              z3="-2.016156"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.566055"
                              y3="0.717039"
                              z3="-2.511616"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.037302"
                              y3="-0.228474"
                              z3="-2.072049"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.508893"
                              y3="-1.057568"
                              z3="-2.53775"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.35239"
                              y3="1.140985"
                              z3="0.461291"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.112083"
                              y3="1.218511"
                              z3="1.532482"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.431751"
                              y3="0.955974"
                              z3="0.345283"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.105565"
                              y3="2.092062"
                              z3="-0.034638"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.966949"
                              y3="1.85016"
                              z3="-0.607568"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-4.061152"
                              y3="1.834742"
                              z3="-0.729325"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.707579"
                              y3="2.50987"
                              z3="0.232546"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-2.497719"
                              y3="2.238248"
                              z3="-1.52283"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-3.015076"
                              y3="-0.794735"
                              z3="-1.650344"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.757803"
                              y3="-1.853389"
                              z3="-1.503478"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.108979"
                              y3="-0.682228"
                              z3="-1.708306"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.554559"
                              y3="-0.463968"
                              z3="-2.591825"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.316077"
                              y3="-0.374973"
                              z3="1.148818"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.028481"
                              y3="0.205149"
                              z3="2.036819"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.393334"
                              y3="-0.25307"
                              z3="0.956659"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.096045"
                              y3="-1.434253"
                              z3="1.346722"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.168816"
                              y3="-1.748393"
                              z3="0.733895"/>
                        <atom elementType="O"
                              id="a31"
                              x3="-0.291082"
                              y3="-2.816291"
                              z3="1.170493"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.313203"
                              y3="3.171259"
                              z3="1.186221"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-0.180328"
                              y3="3.880446"
                              z3="1.230518"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.4157"
                              y3="1.854252"
                              z3="2.054939"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.302475"
                              y3="1.929081"
                              z3="3.120023"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.201773"
                              y3="1.809816"
                              z3="2.01271"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.313945"
                              y3="3.002693"
                              z3="1.072362"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.190908"
                              y3="1.433722"
                              z3="-0.981742"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.026817"
                              y3="-0.744815"
                              z3="-1.530531"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0224,-.0503,-.0627;.3499,.7311,1.6008;.174,2.642,.1019;-2.2975,.1755,-.2718;2.3352,-.199,-.2873;3.1445,-1.6925,.4007;4.2287,-1.7038,.2094;2.9606,-1.7305,1.4842;2.6817,-2.5827,-.049;2.9383,-.1907,-2.0162;2.5661,.717,-2.5116;4.0373,-.2285,-2.072;2.5089,-1.0576,-2.5377;3.3524,1.141,.4613;3.1121,1.2185,1.5325;4.4318,.956,.3453;3.1056,2.0921,-.0346;-2.9669,1.8502,-.6076;-4.0612,1.8347,-.7293;-2.7076,2.5099,.2325;-2.4977,2.2382,-1.5228;-3.0151,-.7947,-1.6503;-2.7578,-1.8534,-1.5035;-4.109,-.6822,-1.7083;-2.5546,-.464,-2.5918;-3.3161,-.375,1.1488;-3.0285,.2051,2.0368;-4.3933,-.2531,.9567;-3.096,-1.4343,1.3467;-.1688,-1.7484,.7339;-.2911,-2.8163,1.1705;1.3132,3.1713,1.1862;-.1803,3.8804,1.2305;-1.4157,1.8543,2.0549;.3025,1.9291,3.12;-.2018,1.8098,2.0127;.3139,3.0027,1.0724;.1909,1.4337,-.9817;-.0268,-.7448,-1.5305;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Os"
                              id="a1"
                              x3="0.022476"
                              y3="-0.05026"
                              z3="-0.062658"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.350309"
                              y3="0.731334"
                              z3="1.600731"/>
                        <atom elementType="H"
                              id="a3"
                              x3="0.172966"
                              y3="2.642385"
                              z3="0.101945"/>
                        <atom elementType="P"
                              id="a4"
                              x3="-2.297382"
                              y3="0.175598"
                              z3="-0.271762"/>
                        <atom elementType="P"
                              id="a5"
                              x3="2.335294"
                              y3="-0.199123"
                              z3="-0.287238"/>
                        <atom elementType="C"
                              id="a6"
                              x3="3.144487"
                              y3="-1.692658"
                              z3="0.40098"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.22874"
                              y3="-1.703857"
                              z3="0.209951"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.960349"
                              y3="-1.730821"
                              z3="1.484431"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.681756"
                              y3="-2.582727"
                              z3="-0.049092"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.938553"
                              y3="-0.19114"
                              z3="-2.016032"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.56709"
                              y3="0.716998"
                              z3="-2.511377"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.037556"
                              y3="-0.229651"
                              z3="-2.071684"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.508693"
                              y3="-1.057611"
                              z3="-2.537829"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.352331"
                              y3="1.141061"
                              z3="0.460966"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.112476"
                              y3="1.21885"
                              z3="1.532242"/>
                        <atom elementType="H"
                              id="a16"
                              x3="4.43169"
                              y3="0.956271"
                              z3="0.344636"/>
                        <atom elementType="H"
                              id="a17"
                              x3="3.104759"
                              y3="2.091891"
                              z3="-0.035054"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.966858"
                              y3="1.850308"
                              z3="-0.60727"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-4.061065"
                              y3="1.835037"
                              z3="-0.729005"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.707405"
                              y3="2.50984"
                              z3="0.232964"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-2.497582"
                              y3="2.238474"
                              z3="-1.522474"/>
                        <atom elementType="C"
                              id="a22"
                              x3="-3.014977"
                              y3="-0.794535"
                              z3="-1.650334"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.757654"
                              y3="-1.853185"
                              z3="-1.503526"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.108888"
                              y3="-0.682099"
                              z3="-1.70827"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.554487"
                              y3="-0.463696"
                              z3="-2.591799"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.315985"
                              y3="-0.37509"
                              z3="1.148807"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.02847"
                              y3="0.204886"
                              z3="2.036932"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.393226"
                              y3="-0.25316"
                              z3="0.956569"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.095968"
                              y3="-1.434405"
                              z3="1.346559"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.168901"
                              y3="-1.748406"
                              z3="0.733725"/>
                        <atom elementType="O"
                              id="a31"
                              x3="-0.291444"
                              y3="-2.816605"
                              z3="1.16951"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.312503"
                              y3="3.171957"
                              z3="1.185612"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-0.181265"
                              y3="3.880584"
                              z3="1.230588"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.415606"
                              y3="1.853896"
                              z3="2.055424"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.302942"
                              y3="1.929122"
                              z3="3.119876"/>
                        <atom elementType="B"
                              id="a36"
                              x3="-0.201688"
                              y3="1.809841"
                              z3="2.01272"/>
                        <atom elementType="N"
                              id="a37"
                              x3="0.313245"
                              y3="3.002972"
                              z3="1.072359"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.191556"
                              y3="1.433627"
                              z3="-0.981797"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.026834"
                              y3="-0.744994"
                              z3="-1.530443"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a38" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a30" order="S"/>
                        <bond atomRefs2="a1 a39" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a37" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C7H26BNOOsP2">
                        <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">377.0695219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0225,-.0503,-.0627;.3503,.7313,1.6007;.173,2.6424,.1019;-2.2974,.1756,-.2718;2.3353,-.1991,-.2872;3.1445,-1.6927,.401;4.2287,-1.7039,.21;2.9603,-1.7308,1.4844;2.6818,-2.5827,-.0491;2.9386,-.1911,-2.016;2.5671,.717,-2.5114;4.0376,-.2297,-2.0717;2.5087,-1.0576,-2.5378;3.3523,1.1411,.461;3.1125,1.2188,1.5322;4.4317,.9563,.3446;3.1048,2.0919,-.0351;-2.9669,1.8503,-.6073;-4.0611,1.835,-.729;-2.7074,2.5098,.233;-2.4976,2.2385,-1.5225;-3.015,-.7945,-1.6503;-2.7577,-1.8532,-1.5035;-4.1089,-.6821,-1.7083;-2.5545,-.4637,-2.5918;-3.316,-.3751,1.1488;-3.0285,.2049,2.0369;-4.3932,-.2532,.9566;-3.096,-1.4344,1.3466;-.1689,-1.7484,.7337;-.2914,-2.8166,1.1695;1.3125,3.172,1.1856;-.1813,3.8806,1.2306;-1.4156,1.8539,2.0554;.3029,1.9291,3.1199;-.2017,1.8098,2.0127;.3132,3.003,1.0724;.1916,1.4336,-.9818;-.0268,-.745,-1.5304;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.467631830749</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.467956824795</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.473590186991</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.474758915337</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.478814507178</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.478083351421</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.480080535561</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.479879210333</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.481182257368</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.481481588570</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.481824483738</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482083936103</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482200505125</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482356375819</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482475573664</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482552315149</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482579287353</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482600402483</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482616823358</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482630301257</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482651734561</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482684989421</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482727209529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482771202611</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482819539453</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482868781904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482914360354</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.482679020813</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483010260378</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483036636695</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483049168099</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483067457139</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483080528258</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483082419259</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483085143444</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483086819748</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483088904981</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483090912875</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483092514269</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483093260947</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483093534548</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">-1.099545 0.028765 0.119235 0.827046 0.818305 -0.203688 0.029376 0.046393 0.046668 -0.205943 0.032045 0.030276 0.046792 -0.204506 0.046993 0.028534 0.048703 -0.206088 0.030737 0.042004 0.042631 -0.204355 0.046286 0.028520 0.045182 -0.202767 0.050806 0.028851 0.044486 0.117486 -0.055175 0.083693 0.087432 -0.049944 -0.043437 -0.305209 0.066633 -0.047690 -0.035532</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">16.4172 1.0579 0.7915 14.8881 14.8992 6.1679 0.9402 0.9085 0.9088 6.1678 0.9420 0.9373 0.9080 6.1662 0.9104 0.9411 0.9072 6.1743 0.9377 0.9248 0.9139 6.1609 0.9109 0.9421 0.9125 6.1656 0.9007 0.9409 0.9131 5.9724 8.1777 0.8598 0.8599 1.0666 1.0495 5.0754 7.1688 1.0667 1.0466</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">16.0000 1.0000 1.0000 15.0000 15.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 5.0000 7.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.4172 -0.0579 0.2085 0.1119 0.1008 -0.1679 0.0598 0.0915 0.0912 -0.1678 0.0580 0.0627 0.0920 -0.1662 0.0896 0.0589 0.0928 -0.1743 0.0623 0.0752 0.0861 -0.1609 0.0891 0.0579 0.0875 -0.1656 0.0993 0.0591 0.0869 0.0276 -0.1777 0.1402 0.1401 -0.0666 -0.0495 -0.0754 -0.1688 -0.0667 -0.0466</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">5.1495 0.9670 1.0077 4.1516 4.1330 3.8756 0.9870 0.9904 0.9890 3.8847 1.0018 0.9877 0.9876 3.8610 0.9888 0.9865 1.0073 3.8789 0.9885 1.0080 0.9869 3.8771 0.9888 0.9869 0.9892 3.8666 1.0051 0.9870 0.9904 3.6142 2.4805 0.9901 0.9867 0.9686 0.9711 3.6548 3.3927 0.9762 1.0218</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">5.1495 0.9670 1.0077 4.1516 4.1330 3.8756 0.9870 0.9904 0.9890 3.8847 1.0018 0.9877 0.9876 3.8610 0.9888 0.9865 1.0073 3.8789 0.9885 1.0080 0.9869 3.8771 0.9888 0.9869 0.9892 3.8666 1.0051 0.9870 0.9904 3.6142 2.4805 0.9901 0.9867 0.9686 0.9711 3.6548 3.3927 0.9762 1.0218</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="43">0.3357 0.1758 0.7338 0.7358 1.2013 0.2337 0.1916 0.5518 0.8419 0.5925 0.5411 0.2819 0.1306 1.0143 1.0110 1.0061 1.0113 1.0131 0.9966 0.9523 0.9591 0.9600 0.9628 0.9501 0.9614 0.9568 0.9489 0.9578 0.9504 0.9614 0.9604 0.9601 0.9505 0.9615 0.9532 0.9508 0.9572 2.1936 0.9544 0.9566 0.9545 0.9679 0.8907</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="43">0 1 0 2 0 3 0 4 0 29 0 30 0 35 0 37 0 38 1 35 2 36 2 37 3 4 3 17 3 21 3 25 4 5 4 9 4 13 5 6 5 7 5 8 9 10 9 11 9 12 13 14 13 15 13 16 17 18 17 19 17 20 21 22 21 23 21 24 25 26 25 27 25 28 29 30 31 36 32 36 33 35 34 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.417191 -0.057922 0.208493 0.111928 0.100802 -0.167888 0.059809 0.091455 0.091177 -0.167828 0.058009 0.062702 0.091967 -0.166152 0.089605 0.058887 0.092827 -0.174281 0.062281 0.075213 0.086115 -0.160890 0.089140 0.057907 0.087521 -0.165557 0.099307 0.059108 0.086855 0.027641 -0.177698 0.140221 0.140130 -0.066601 -0.049523 -0.075400 -0.168817 -0.066712 -0.046639</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="338">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="338"
                            units="nonsi:electronvolt">-2101.4700 -2101.3842 -523.4294 -392.0989 -280.4404 -278.6789 -278.5443 -278.5149 -278.4672 -278.4400 -278.3486 -183.5791 -180.4980 -180.4108 -129.8911 -129.8866 -129.8280 -129.8036 -129.7993 -129.7422 -93.6714 -50.9891 -50.7444 -50.5247 -29.8618 -24.3403 -21.5859 -21.4759 -19.4116 -19.2978 -19.2747 -19.1754 -15.6116 -15.0469 -14.9142 -14.5394 -14.0020 -13.4321 -12.6420 -12.4907 -12.2457 -12.1956 -12.1511 -12.0976 -11.9378 -11.7031 -11.5996 -11.4256 -11.3947 -11.3531 -11.2423 -10.9240 -10.8420 -10.5634 -9.6791 -9.6434 -9.5898 -9.5532 -9.4804 -9.1494 -7.9965 -7.8376 -7.1286 -6.8213 -6.5284 -6.0606 -5.8704 0.2252 1.0279 1.1245 1.2233 1.7512 1.7754 1.8051 2.1408 2.3707 2.4544 2.5938 2.7956 2.9774 3.0270 3.1942 3.3379 3.4287 3.6516 3.8808 4.0141 4.0678 4.1228 4.1924 4.2713 4.3927 4.4462 4.5762 4.6474 4.7169 4.8890 5.1118 5.3320 5.4654 5.7839 6.6303 6.7322 7.0440 7.2853 7.9032 8.3539 8.5922 9.1426 9.3816 9.6364 9.9867 10.1426 10.1974 10.2865 10.6184 11.2287 12.0053 12.0124 12.6603 12.9056 13.1295 13.6625 13.8908 14.3241 14.6889 14.8980 15.5128 15.5704 15.6762 15.7519 16.0545 16.3421 16.6126 16.7546 16.9926 17.1329 17.1830 17.2805 17.3797 17.5109 17.5665 17.8014 17.8963 18.1496 18.2520 18.4636 18.5629 18.7584 18.9242 19.2112 19.2374 19.3230 19.3918 19.5327 19.6069 19.8202 19.8754 20.0197 20.1406 20.3144 20.4053 20.5432 20.8165 21.1153 21.1890 21.4424 21.4765 21.7689 21.9349 22.1836 22.4899 22.8462 23.1205 23.2949 23.6337 24.5262 24.5793 24.8172 25.3937 25.6683 26.2006 26.4701 26.6615 26.9600 27.1216 27.6684 27.8266 28.1163 28.7449 29.0734 29.9659 30.3334 30.5841 30.9270 31.5499 32.1318 32.4492 32.6174 32.9295 33.2536 33.4911 33.6502 34.0115 34.0933 34.2069 34.9457 35.2930 36.2711 36.9963 37.4864 37.7870 38.5526 39.4264 39.5632 40.0892 40.2602 40.6785 40.8527 41.0229 41.2531 41.5346 41.6119 41.7431 41.8502 41.9967 42.2144 42.7394 43.0100 43.8717 44.4226 45.7703 46.0587 46.3843 46.6967 47.4093 47.4933 47.5525 47.5816 47.7851 47.8974 48.2285 48.4767 48.7959 48.8064 49.0190 49.2323 49.3502 49.8709 50.0298 50.1090 50.2433 50.5725 50.6555 51.2973 51.7850 52.1969 52.5772 52.8803 53.0591 53.3040 53.3377 53.4330 53.6151 53.7404 53.7585 53.9354 54.1459 54.4937 54.9256 55.0097 55.1573 55.1849 55.2800 55.9979 56.3398 56.8615 57.5568 58.2820 59.8187 59.9791 60.5550 60.7625 61.0696 61.3521 61.5427 61.6307 61.7807 61.8528 63.5738 66.1241 66.3710 66.4644 66.5058 66.5813 66.7109 66.8206 66.9146 66.9225 67.0309 67.3049 67.7675 68.0562 70.1232 70.9112 71.0242 72.7461 72.8223 72.9121 73.0636 73.9541 74.1696 74.3697 74.4126 74.4910 76.7651 79.5362 79.6633 79.7736 79.9231 79.9774 80.2656 80.3035 80.3083 80.5488 80.6487 80.7788 80.8135 81.1015 83.7869 84.6542 88.6240 88.6725 91.6468 92.1773 103.5954 1689.9015 11813.8022</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        z3="1.07236"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.191813"
                        y3="1.433747"
                        z3="-0.981848"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.026977"
                        y3="-0.744865"
                        z3="-1.530648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C7H26BNOOsP2">
                  <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.0695219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H9P.CO.BH6N.Os.2H/c2*1-4(2)3;2*1-2;;;/h2*1-3H3;;1-2H3;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8,11H2,1-6,9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;38;39/E:2*(1,2,3);;;;;/CRV:;;1.1,2.1;1.4,2.4;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4N4HH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s3s32s33s36;s1;s1;/rC:.0225,-.0502,-.0629;.3507,.7314,1.6005;.1722,2.6426,.1019;-2.2973,.1757,-.2718;2.3354,-.1992,-.2873;3.1445,-1.6925,.4015;4.2288,-1.7037,.2109;2.9599,-1.7305,1.4849;2.6819,-2.5826,-.0486;2.9389,-.1918,-2.016;2.5681,.7166,-2.5115;4.0378,-.231,-2.0714;2.5085,-1.058,-2.5378;3.3523,1.1413,.4605;3.1125,1.2194,1.5318;4.4317,.9566,.3442;3.1044,2.092,-.0357;-2.9669,1.8505,-.6068;-4.0611,1.8353,-.7285;-2.7073,2.5097,.2336;-2.4976,2.2389,-1.522;-3.015,-.7942,-1.6505;-2.7576,-1.8528,-1.5039;-4.1089,-.6818,-1.7083;-2.5546,-.4632,-2.5919;-3.3158,-.3754,1.1487;-3.0283,.2044,2.037;-4.3931,-.2534,.9566;-3.0958,-1.4347,1.3462;-.169,-1.7484,.7334;-.2918,-2.8166,1.1689;1.312,3.1723,1.1852;-.182,3.8805,1.2308;-1.4154,1.8534,2.0558;.3034,1.9289,3.1197;-.2015,1.8097,2.0127;.3128,3.0031,1.0724;.1918,1.4337,-.9818;-.027,-.7449,-1.5306;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,9.4,10.1,11.6,12.4,13.4,14.2</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">-1209.41875502</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1326.17533624</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2535.59409126</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4329.49780989</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1793.90371863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2352.11832287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1142.69956785</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05838734</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">66.999986647443</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">66.999986647443</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">133.999973294887</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-88.204488277805</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.705061585976</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.909549863781</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048876809</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.049953180</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048032170</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048605211</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048314419</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.049660319</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047510820</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048365970</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047953307</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047885477</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047881918</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047937654</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047956481</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047957289</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047956754</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047969500</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047965165</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047971121</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047969202</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047961410</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047928710</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047925373</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047922269</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047949952</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047985924</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048045145</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048054850</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.047963230</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048061872</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048063015</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048086505</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048144443</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048104538</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048105490</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048109763</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048112566</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048114860</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048115380</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048115784</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048115194</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048115275</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="338">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="338"
                            units="nonsi:electronvolt">-2101.3436 -2101.1985 -523.1307 -393.4474 -280.1098 -278.6636 -278.3907 -278.3787 -278.3556 -278.2314 -278.1950 -183.7369 -180.3548 -180.2103 -129.7513 -129.7452 -129.6815 -129.6055 -129.6010 -129.5389 -93.3355 -50.5572 -50.4396 -50.2322 -29.5242 -25.9380 -21.4662 -21.2903 -19.3284 -19.1517 -19.1158 -18.9919 -15.5710 -15.2921 -15.0828 -14.8891 -14.5184 -14.4167 -12.6033 -12.3487 -12.1862 -12.0198 -11.9824 -11.9483 -11.8444 -11.5104 -11.3851 -11.3353 -11.2267 -11.1508 -11.0070 -10.8746 -10.8443 -10.6566 -9.5568 -9.5133 -9.4814 -9.3451 -9.2946 -9.1978 -8.2518 -7.3370 -7.0623 -6.9483 -6.1461 -5.7836 -5.5414 0.5001 0.9613 1.3077 1.4595 1.7606 1.8837 2.0741 2.1703 2.4987 2.6094 2.7848 2.9004 2.9140 3.1368 3.2510 3.3379 3.4405 3.6385 3.7030 3.9676 4.1170 4.1747 4.2972 4.3920 4.4357 4.5219 4.5940 4.7078 4.7829 4.8650 4.9955 5.2402 5.4600 6.1255 6.2469 6.4213 6.8865 7.7594 8.1499 8.5204 9.0980 9.3532 9.5455 9.8181 10.2439 10.3365 10.3838 10.4948 10.7595 11.1522 11.6716 12.1401 12.2944 12.8805 13.4851 13.6778 14.1003 14.2907 14.4554 14.6892 15.0580 15.4406 15.7058 15.8169 16.0709 16.4289 16.6764 16.7899 17.0256 17.0323 17.2616 17.3228 17.3579 17.4822 17.7710 17.9869 18.0644 18.3218 18.3641 18.4677 18.6007 18.6688 18.9659 19.1773 19.2498 19.3651 19.5193 19.5854 19.6996 19.7948 19.8459 19.9896 20.0665 20.2780 20.6380 20.6735 20.7917 20.9210 21.0849 21.3120 21.5859 21.8126 21.9041 22.2091 22.4677 22.9610 23.3325 23.4858 23.7659 24.0476 24.6215 25.2114 25.3700 25.6524 26.2726 26.4437 26.7470 26.9156 27.3341 27.6913 27.8592 28.4330 28.8496 29.0213 29.5174 30.0393 30.3654 31.3763 31.5454 31.9987 32.3675 32.6955 32.9676 33.3501 33.8490 33.9733 34.0946 34.1643 34.3422 34.5554 35.0870 35.4971 36.5610 36.8830 37.5465 39.0066 39.3233 39.9268 39.9440 40.2571 40.4604 40.5259 40.8130 41.4442 41.5777 41.7565 41.7849 41.9364 42.1387 42.3084 42.3769 42.8478 43.0381 45.1287 45.7928 46.2060 46.7977 47.5319 47.5789 47.7081 47.9007 47.9936 48.0632 48.0821 48.6318 48.8700 49.0738 49.1782 49.3165 49.6890 49.8769 49.8922 49.9393 50.1517 50.3291 50.9306 51.0693 51.8852 52.1728 52.4629 52.7660 52.9028 53.2213 53.3005 53.3945 53.5766 53.6218 53.6617 53.8371 54.0534 54.0723 54.2244 54.5938 54.9170 55.1142 55.1893 55.3108 55.3562 55.4513 56.3179 56.7307 57.7631 58.9059 59.2601 60.7732 60.9861 61.2023 61.4679 61.5888 61.7870 61.8154 62.0296 64.8581 66.0887 66.3637 66.5457 66.6237 66.6958 66.7872 66.8570 66.9391 66.9946 67.0504 67.3328 67.8024 67.9763 68.3553 70.4808 71.3057 72.8301 73.0241 73.1183 73.2569 74.1276 74.3838 74.4664 74.5893 75.5389 76.8531 79.1596 79.7197 79.8803 79.9276 79.9909 80.0655 80.2352 80.3160 80.4237 80.7233 80.8487 80.8839 80.9767 81.8080 84.8609 88.7231 88.8291 90.0844 90.9165 103.4776 1690.2542 11814.1611</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.440645 0.000463 0.159925 0.103999 0.111344 -0.173063 0.057889 0.086448 0.091725 -0.160033 0.085848 0.053227 0.087827 -0.201543 0.094620 0.063250 0.064319 -0.169532 0.059099 0.061276 0.082618 -0.158486 0.087228 0.052786 0.084427 -0.166600 0.092726 0.055750 0.086915 0.021099 -0.183648 0.153037 0.154044 -0.063709 -0.031507 -0.140727 -0.000938 -0.108029 -0.053430</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">-1.166907 0.042542 0.092632 0.831411 0.822643 -0.207746 0.027602 0.044708 0.046358 -0.203579 0.044084 0.026076 0.045972 -0.216271 0.042059 0.031141 0.029616 -0.209447 0.029021 0.035365 0.040768 -0.202794 0.045255 0.025810 0.043831 -0.205936 0.046471 0.027112 0.044078 0.115971 -0.061549 0.103583 0.106036 -0.041800 -0.036531 -0.306894 0.223939 -0.119742 -0.034888</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">16.4406 0.9995 0.8401 14.8960 14.8887 6.1731 0.9421 0.9136 0.9083 6.1600 0.9142 0.9468 0.9122 6.2015 0.9054 0.9368 0.9357 6.1695 0.9409 0.9387 0.9174 6.1585 0.9128 0.9472 0.9156 6.1666 0.9073 0.9442 0.9131 5.9789 8.1836 0.8470 0.8460 1.0637 1.0315 5.1407 7.0009 1.1080 1.0534</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">16.0000 1.0000 1.0000 15.0000 15.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 5.0000 7.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.4406 0.0005 0.1599 0.1040 0.1113 -0.1731 0.0579 0.0864 0.0917 -0.1600 0.0858 0.0532 0.0878 -0.2015 0.0946 0.0632 0.0643 -0.1695 0.0591 0.0613 0.0826 -0.1585 0.0872 0.0528 0.0844 -0.1666 0.0927 0.0558 0.0869 0.0211 -0.1836 0.1530 0.1540 -0.0637 -0.0315 -0.1407 -0.0009 -0.1080 -0.0534</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">5.2119 0.9804 1.0551 4.1448 4.1522 3.8814 0.9874 0.9881 0.9886 3.8643 0.9905 0.9867 0.9910 3.8689 0.9828 0.9897 0.9901 3.8708 0.9891 1.0081 0.9898 3.8788 0.9891 0.9873 0.9900 3.8728 1.0016 0.9873 0.9919 3.5878 2.4761 0.9940 0.9854 0.9709 0.9770 3.6879 3.5957 0.9773 1.0159</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">5.2119 0.9804 1.0551 4.1448 4.1522 3.8814 0.9874 0.9881 0.9886 3.8643 0.9905 0.9867 0.9910 3.8689 0.9828 0.9897 0.9901 3.8708 0.9891 1.0081 0.9898 3.8788 0.9891 0.9873 0.9900 3.8728 1.0016 0.9873 0.9919 3.5878 2.4761 0.9940 0.9854 0.9709 0.9770 3.6879 3.5957 0.9773 1.0159</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="41">0.2969 0.7143 0.7479 1.1950 0.2315 0.2337 0.7350 0.8496 0.6522 0.8754 0.1257 1.0067 1.0108 1.0053 1.0109 0.9999 0.9931 0.9515 0.9618 0.9608 0.9609 0.9509 0.9626 0.9604 0.9504 0.9600 0.9514 0.9629 0.9614 0.9618 0.9500 0.9634 0.9561 0.9513 0.9571 2.1945 0.9554 0.9533 0.9369 0.9776 0.8275</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">0 1 0 3 0 4 0 29 0 30 0 35 0 37 0 38 1 35 2 36 3 4 3 17 3 21 3 25 4 5 4 9 4 13 5 6 5 7 5 8 9 10 9 11 9 12 13 14 13 15 13 16 17 18 17 19 17 20 21 22 21 23 21 24 25 26 25 27 25 28 29 30 31 36 32 36 33 35 34 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048115875</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.483093602597</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.99294 1.58398 0.59103 19.68380 -17.71134 1.97246 10.44515 -10.99373 -0.54858</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.13093</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.41640</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">403.25</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1209.48309360</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32605804</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02006588</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">-1209.13413714</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02289842</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32605804</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34895646</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1209.13413714</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1209.13319293</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">0.03577376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01563782</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02084607</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07225765</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1209.13319293</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07225765</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1209.20545058</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27764302</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
