<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="P" id="a1" x3="-2.189374" y3="0.282261" z3="0.312545"/>
                  <atom elementType="N" id="a2" x3="-0.000759" y3="-1.105249" z3="-0.828681"/>
                  <atom elementType="C" id="a3" x3="1.229167" y3="-1.741118" z3="-1.20946"/>
                  <atom elementType="C" id="a4" x3="-1.176207" y3="-1.6910" z3="-1.416511"/>
                  <atom elementType="C" id="a5" x3="-2.471887" y3="-0.955428" z3="-1.037158"/>
                  <atom elementType="H" id="a6" x3="-3.25484" y3="-1.660555" z3="-0.718825"/>
                  <atom elementType="H" id="a7" x3="-2.8787" y3="-0.403903" z3="-1.897658"/>
                  <atom elementType="C" id="a8" x3="2.365097" y3="-0.723518" z3="-1.272221"/>
                  <atom elementType="H" id="a9" x3="2.212976" y3="-0.054376" z3="-2.135559"/>
                  <atom elementType="P" id="a10" x3="2.210795" y3="0.331363" z3="0.227026"/>
                  <atom elementType="C" id="a11" x3="0.013678" y3="1.655292" z3="1.816386"/>
                  <atom elementType="O" id="a12" x3="0.013506" y3="2.372224" z3="2.725298"/>
                  <atom elementType="Mn" id="a13" x3="0.008225" y3="0.523145" z3="0.458499"/>
                  <atom elementType="C" id="a14" x3="-0.016513" y3="1.75775" z3="-0.802207"/>
                  <atom elementType="O" id="a15" x3="-0.025114" y3="2.529681" z3="-1.664793"/>
                  <atom elementType="C" id="a16" x3="-3.217897" y3="1.713425" z3="-0.186698"/>
                  <atom elementType="H" id="a17" x3="-4.267264" y3="1.424922" z3="-0.352992"/>
                  <atom elementType="C" id="a18" x3="3.227773" y3="1.809081" z3="-0.114016"/>
                  <atom elementType="H" id="a19" x3="2.774111" y3="2.367156" z3="-0.94553"/>
                  <atom elementType="H" id="a20" x3="1.528886" y3="-2.569929" z3="-0.517076"/>
                  <atom elementType="H" id="a21" x3="1.126753" y3="-2.22322" z3="-2.201362"/>
                  <atom elementType="H" id="a22" x3="3.35992" y3="-1.19001" z3="-1.361837"/>
                  <atom elementType="H" id="a23" x3="-1.288821" y3="-2.766555" z3="-1.146955"/>
                  <atom elementType="H" id="a24" x3="-1.088649" y3="-1.684662" z3="-2.524937"/>
                  <atom elementType="C" id="a25" x3="3.201367" y3="-0.552469" z3="1.489919"/>
                  <atom elementType="H" id="a26" x3="4.255051" y3="-0.64637" z3="1.184546"/>
                  <atom elementType="C" id="a27" x3="-3.148919" y3="-0.382594" z3="1.727143"/>
                  <atom elementType="H" id="a28" x3="-2.726059" y3="-1.351847" z3="2.027659"/>
                  <atom elementType="H" id="a29" x3="-0.025261" y3="-1.131872" z3="0.739795"/>
                  <atom elementType="H" id="a30" x3="0.097558" y3="-0.790664" z3="1.592378"/>
                  <atom elementType="H" id="a31" x3="-4.21181" y3="-0.512713" z3="1.468789"/>
                  <atom elementType="H" id="a32" x3="-3.066441" y3="0.305821" z3="2.581033"/>
                  <atom elementType="H" id="a33" x3="-2.806646" y3="2.147661" z3="-1.109206"/>
                  <atom elementType="H" id="a34" x3="-3.175797" y3="2.482355" z3="0.59899"/>
                  <atom elementType="H" id="a35" x3="2.777151" y3="-1.55521" z3="1.642609"/>
                  <atom elementType="H" id="a36" x3="3.144953" y3="-0.010403" z3="2.445218"/>
                  <atom elementType="H" id="a37" x3="3.225161" y3="2.457322" z3="0.774786"/>
                  <atom elementType="H" id="a38" x3="4.264832" y3="1.544207" z3="-0.368938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
               </bondArray>
               <formula concise="C10H22MnNO2P2">
                  <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.998071</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1894,.2823,.3125;-.0008,-1.1052,-.8287;1.2292,-1.7411,-1.2095;-1.1762,-1.691,-1.4165;-2.4719,-.9554,-1.0372;-3.2548,-1.6606,-.7188;-2.8787,-.4039,-1.8977;2.3651,-.7235,-1.2722;2.213,-.0544,-2.1356;2.2108,.3314,.227;.0137,1.6553,1.8164;.0135,2.3722,2.7253;.0082,.5231,.4585;-.0165,1.7577,-.8022;-.0251,2.5297,-1.6648;-3.2179,1.7134,-.1867;-4.2673,1.4249,-.353;3.2278,1.8091,-.114;2.7741,2.3672,-.9455;1.5289,-2.5699,-.5171;1.1268,-2.2232,-2.2014;3.3599,-1.19,-1.3618;-1.2888,-2.7666,-1.147;-1.0886,-1.6847,-2.5249;3.2014,-.5525,1.4899;4.2551,-.6464,1.1845;-3.1489,-.3826,1.7271;-2.7261,-1.3518,2.0277;-.0253,-1.1319,.7398;.0976,-.7907,1.5924;-4.2118,-.5127,1.4688;-3.0664,.3058,2.581;-2.8066,2.1477,-1.1092;-3.1758,2.4824,.599;2.7772,-1.5552,1.6426;3.145,-.0104,2.4452;3.2252,2.4573,.7748;4.2648,1.5442,-.3689;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1070</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-4_nebtsh_5_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">160</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2006.6696697631 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">7.241e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.064 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">0.220 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.564 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">1070</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-4_nebtsh_5_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">160</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2008.1402844930 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">7.305e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.064 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">0.208 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.524 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX NEB-TS TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 10 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">neb</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nimages 5</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "reaction-4_PROD_pbe0.xyz"</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">2500</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="P" id="a1" x3="-2.188662" y3="0.283551" z3="0.309734"/>
                        <atom elementType="N" id="a2" x3="-0.000995" y3="-1.104428" z3="-0.831901"/>
                        <atom elementType="C" id="a3" x3="1.228659" y3="-1.740747" z3="-1.21238"/>
                        <atom elementType="C" id="a4" x3="-1.178086" y3="-1.696984" z3="-1.409571"/>
                        <atom elementType="C" id="a5" x3="-2.470514" y3="-0.949624" z3="-1.043437"/>
                        <atom elementType="H" id="a6" x3="-3.263477" y3="-1.646819" z3="-0.732078"/>
                        <atom elementType="H" id="a7" x3="-2.86364" y3="-0.394902" z3="-1.908476"/>
                        <atom elementType="C" id="a8" x3="2.364842" y3="-0.723535" z3="-1.272287"/>
                        <atom elementType="H" id="a9" x3="2.213511" y3="-0.053796" z3="-2.135229"/>
                        <atom elementType="P" id="a10" x3="2.210132" y3="0.332492" z3="0.225899"/>
                        <atom elementType="C" id="a11" x3="0.013573" y3="1.657572" z3="1.812964"/>
                        <atom elementType="O" id="a12" x3="0.014191" y3="2.374534" z3="2.721847"/>
                        <atom elementType="Mn" id="a13" x3="0.007732" y3="0.524843" z3="0.45581"/>
                        <atom elementType="C" id="a14" x3="-0.015309" y3="1.76148" z3="-0.803054"/>
                        <atom elementType="O" id="a15" x3="-0.024408" y3="2.533706" z3="-1.665357"/>
                        <atom elementType="C" id="a16" x3="-3.220458" y3="1.714502" z3="-0.181712"/>
                        <atom elementType="H" id="a17" x3="-4.269355" y3="1.42475" z3="-0.348556"/>
                        <atom elementType="C" id="a18" x3="3.230017" y3="1.808354" z3="-0.115558"/>
                        <atom elementType="H" id="a19" x3="2.77872" y3="2.366741" z3="-0.948157"/>
                        <atom elementType="H" id="a20" x3="1.526684" y3="-2.571661" z3="-0.521682"/>
                        <atom elementType="H" id="a21" x3="1.127456" y3="-2.220712" z3="-2.205696"/>
                        <atom elementType="H" id="a22" x3="3.359643" y3="-1.190276" z3="-1.361233"/>
                        <atom elementType="H" id="a23" x3="-1.296637" y3="-2.768254" z3="-1.123582"/>
                        <atom elementType="H" id="a24" x3="-1.0885" y3="-1.7086" z3="-2.517691"/>
                        <atom elementType="C" id="a25" x3="3.196676" y3="-0.550477" z3="1.492485"/>
                        <atom elementType="H" id="a26" x3="4.250833" y3="-0.647647" z3="1.189844"/>
                        <atom elementType="C" id="a27" x3="-3.142156" y3="-0.388739" z3="1.724671"/>
                        <atom elementType="H" id="a28" x3="-2.714558" y3="-1.357361" z3="2.020686"/>
                        <atom elementType="H" id="a29" x3="-0.024216" y3="-1.129256" z3="0.739024"/>
                        <atom elementType="H" id="a30" x3="0.087922" y3="-0.788556" z3="1.591792"/>
                        <atom elementType="H" id="a31" x3="-4.205458" y3="-0.521824" z3="1.470008"/>
                        <atom elementType="H" id="a32" x3="-3.058207" y3="0.297178" z3="2.580456"/>
                        <atom elementType="H" id="a33" x3="-2.810568" y3="2.154188" z3="-1.102216"/>
                        <atom elementType="H" id="a34" x3="-3.179079" y3="2.479232" z3="0.608105"/>
                        <atom elementType="H" id="a35" x3="2.769489" y3="-1.551733" z3="1.646583"/>
                        <atom elementType="H" id="a36" x3="3.139327" y3="-0.00609" z3="2.446438"/>
                        <atom elementType="H" id="a37" x3="3.227966" y3="2.457618" z3="0.772507"/>
                        <atom elementType="H" id="a38" x3="4.266912" y3="1.54128" z3="-0.369003"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a5" order="S"/>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
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                        <bond atomRefs2="a10 a18" order="S"/>
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                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
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                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
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                     </formula>
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</formula>
</molecule>
               </module>
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
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                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
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                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
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                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
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                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
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                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
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                        <bond atomRefs2="a13 a14" order="S"/>
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                        <bond atomRefs2="a16 a34" order="S"/>
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                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
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                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
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                        <bond atomRefs2="a18 a19" order="S"/>
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                        <bond atomRefs2="a27 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
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                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
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                     <formula concise="C10H22MnNO2P2">
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                     </formula>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
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               </module>
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="Mn" id="a13" x3="0.006127" y3="0.549911" z3="0.437387"/>
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                        <atom elementType="H" id="a37" x3="3.254705" y3="2.460669" z3="0.740635"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1864,.3033,.2865;-.0067,-1.0891,-.8582;1.2197,-1.7412,-1.2223;-1.2022,-1.7536,-1.306;-2.4441,-.8746,-1.1153;-3.3447,-1.4748,-.9088;-2.6556,-.2901,-2.0245;2.3593,-.7293,-1.2735;2.2146,-.0625,-2.1395;2.2066,.3436,.2137;.0181,1.6769,1.7975;.0265,2.3851,2.713;.0061,.5499,.4374;-.0083,1.8018,-.8084;-.0154,2.5965,-1.6501;-3.2541,1.7291,-.128;-4.295,1.4227,-.313;3.2485,1.802,-.1405;2.81,2.3598,-.9802;1.5023,-2.573,-.5259;1.1253,-2.2239,-2.2159;3.352,-1.2016,-1.3554;-1.3913,-2.746,-.8244;-1.0941,-1.9841,-2.3864;3.1704,-.5312,1.503;4.2251,-.6546,1.2123;-3.0963,-.4668,1.6787;-2.6333,-1.4354,1.9164;-.0091,-1.0988,.6917;.0353,-.7653,1.5624;-4.1599,-.6195,1.4387;-3.0113,.1759,2.5674;-2.8536,2.2304,-1.0206;-3.2318,2.4472,.7051;2.7216,-1.52,1.6745;3.1149,.0336,2.4452;3.2547,2.4607,.7406;4.2825,1.517,-.3872;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <bondArray>
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1864,.3048,.2854;-.0074,-1.0874,-.86;1.2186,-1.7416,-1.2218;-1.2045,-1.7563,-1.2972;-2.4411,-.8676,-1.1214;-3.3495,-1.4599,-.9255;-2.6365,-.2808,-2.0328;2.3587,-.7304,-1.2733;2.2146,-.0642,-2.1399;2.2066,.3442,.2131;.0188,1.6772,1.7982;.0269,2.3943,2.7068;.0063,.552,.4368;-.0083,1.8055,-.8076;-.0162,2.5992,-1.6502;-3.257,1.7302,-.1223;-4.2971,1.4225,-.3093;3.2499,1.8012,-.1426;2.8118,2.3589,-.9827;1.4998,-2.5723,-.5236;1.1246,-2.2258,-2.2147;3.3512,-1.2034,-1.3546;-1.3994,-2.7402,-.8004;-1.0954,-2.0043,-2.3735;3.1695,-.5301,1.5034;4.224,-.6552,1.2128;-3.0939,-.4749,1.6738;-2.6288,-1.4439,1.9056;-.0078,-1.0966,.6863;.0341,-.7641,1.5592;-4.1574,-.6283,1.4337;-3.0094,.1628,2.5661;-2.8571,2.2369,-1.0121;-3.2365,2.4441,.7145;2.7193,-1.518,1.6763;3.1146,.0361,2.4448;3.257,2.4605,.738;4.2835,1.515,-.3893;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                        <atom elementType="H" id="a34" x3="-3.241234" y3="2.441827" z3="0.721638"/>
                        <atom elementType="H" id="a35" x3="2.717856" y3="-1.514433" z3="1.678886"/>
                        <atom elementType="H" id="a36" x3="3.114918" y3="0.040987" z3="2.443848"/>
                        <atom elementType="H" id="a37" x3="3.258602" y3="2.461569" z3="0.732957"/>
                        <atom elementType="H" id="a38" x3="4.28403" y3="1.513468" z3="-0.393204"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="C" id="a4" x3="-1.209148" y3="-1.761293" z3="-1.279629"/>
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                        <atom elementType="Mn" id="a13" x3="0.006514" y3="0.5566" z3="0.435096"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1865,.3082,.2827;-.0089,-1.0839,-.8636;1.2163,-1.7431,-1.2199;-1.2091,-1.7613,-1.2796;-2.4348,-.8538,-1.1337;-3.3582,-1.4297,-.9595;-2.5971,-.2629,-2.0492;2.3576,-.7334,-1.2727;2.2149,-.0692,-2.141;2.2064,.3457,.2111;.0198,1.6794,1.7983;.0284,2.3936,2.7092;.0065,.5566,.4351;-.0086,1.8125,-.8073;-.0172,2.608,-1.6482;-3.2629,1.7325,-.1126;-4.3014,1.422,-.3035;3.2521,1.8,-.149;2.8144,2.3565,-.9901;1.4946,-2.5709,-.5172;1.1232,-2.2313,-2.2108;3.3494,-1.208,-1.3522;-1.4156,-2.7271,-.7521;-1.0991,-2.0445,-2.3467;3.1682,-.5262,1.5039;4.2223,-.6547,1.2134;-3.0894,-.4895,1.6636;-2.6203,-1.4592,1.8842;-.0052,-1.0914,.6765;.0326,-.7608,1.5531;-4.1526,-.6444,1.4232;-3.006,.1387,2.5627;-2.8643,2.2491,-.9973;-3.2462,2.4386,.7308;2.7158,-1.5124,1.6807;3.1149,.0436,2.4433;3.261,2.4615,.73;4.2851,1.5113,-.3956;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                        <atom elementType="N" id="a2" x3="-0.009711" y3="-1.08251" z3="-0.865394"/>
                        <atom elementType="C" id="a3" x3="1.215063" y3="-1.744026" z3="-1.218775"/>
                        <atom elementType="C" id="a4" x3="-1.211619" y3="-1.763633" z3="-1.270902"/>
                        <atom elementType="C" id="a5" x3="-2.431312" y3="-0.846756" z3="-1.139995"/>
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                        <atom elementType="C" id="a8" x3="2.357074" y3="-0.735036" z3="-1.272425"/>
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                        <atom elementType="Mn" id="a13" x3="0.006564" y3="0.558802" z3="0.434118"/>
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                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
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</formula>
</molecule>
               </module>
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="C" id="a8" x3="2.355788" y3="-0.738838" z3="-1.272711"/>
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                        <atom elementType="O" id="a12" x3="0.032313" y3="2.388711" z3="2.715778"/>
                        <atom elementType="Mn" id="a13" x3="0.006673" y3="0.564003" z3="0.432185"/>
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                        <atom elementType="H" id="a35" x3="2.710638" y3="-1.503451" z3="1.685932"/>
                        <atom elementType="H" id="a36" x3="3.116058" y3="0.055375" z3="2.439049"/>
                        <atom elementType="H" id="a37" x3="3.266249" y3="2.463252" z3="0.715806"/>
                        <atom elementType="H" id="a38" x3="4.286348" y3="1.506381" z3="-0.407604"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="H" id="a38" x3="4.286289" y3="1.505594" z3="-0.410694"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                        <atom elementType="N" id="a2" x3="-0.012502" y3="-1.075559" z3="-0.87563"/>
                        <atom elementType="C" id="a3" x3="1.210525" y3="-1.747552" z3="-1.215504"/>
                        <atom elementType="C" id="a4" x3="-1.222488" y3="-1.771728" z3="-1.228615"/>
                        <atom elementType="C" id="a5" x3="-2.413813" y3="-0.816523" z3="-1.166949"/>
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                        <atom elementType="C" id="a8" x3="2.355296" y3="-0.741499" z3="-1.273161"/>
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                        <atom elementType="Mn" id="a13" x3="0.006497" y3="0.56635" z3="0.430813"/>
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                        <atom elementType="H" id="a35" x3="2.70916" y3="-1.499321" z3="1.687833"/>
                        <atom elementType="H" id="a36" x3="3.116775" y3="0.060985" z3="2.436571"/>
                        <atom elementType="H" id="a37" x3="3.267643" y3="2.464343" z3="0.708756"/>
                        <atom elementType="H" id="a38" x3="4.286198" y3="1.504801" z3="-0.413727"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
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                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
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                        <bond atomRefs2="a27 a31" order="S"/>
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                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
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                     </property>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula concise="C10H22MnNO2P2">
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                     <formula concise="C10H22MnNO2P2">
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                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="Mn" id="a13" x3="0.004857" y3="0.567577" z3="0.425431"/>
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                        <atom elementType="H" id="a35" x3="2.705649" y3="-1.493959" z3="1.687425"/>
                        <atom elementType="H" id="a36" x3="3.11467" y3="0.068456" z3="2.430802"/>
                        <atom elementType="H" id="a37" x3="3.266988" y3="2.465648" z3="0.69848"/>
                        <atom elementType="H" id="a38" x3="4.284495" y3="1.504294" z3="-0.423308"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1955,.3143,.2765;-.0109,-1.0683,-.8981;1.2104,-1.7532,-1.2177;-1.2294,-1.7732,-1.1889;-2.3981,-.7926,-1.186;-3.3804,-1.2925,-1.184;-2.3382,-.1547,-2.0829;2.3584,-.7504,-1.2751;2.227,-.0987,-2.1545;2.2035,.3499,.1961;.0219,1.6691,1.8037;.0337,2.3639,2.7293;.0046,.567,.4243;-.0286,1.8401,-.8011;-.0512,2.6498,-1.628;-3.2814,1.7435,-.0667;-4.3163,1.4322,-.2744;3.2518,1.7975,-.1838;2.8126,2.3463,-1.0292;1.4735,-2.563,-.4883;1.1247,-2.2658,-2.1966;3.3482,-1.2312,-1.3391;-1.4586,-2.6098,-.4788;-1.1595,-2.2554,-2.1845;3.1648,-.5061,1.4997;4.2177,-.6442,1.2094;-3.0914,-.5518,1.6193;-2.6109,-1.5241,1.7994;.0152,-1.0786,.6177;.0352,-.7674,1.5113;-4.1523,-.7087,1.3704;-3.0165,.0384,2.5446;-2.883,2.2973,-.9288;-3.2738,2.4163,.8037;2.7078,-1.4869,1.6937;3.1159,.0791,2.4299;3.2657,2.4685,.6879;4.2832,1.5035,-.4308;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                        <atom elementType="N" id="a2" x3="-0.009718" y3="-1.064982" z3="-0.906238"/>
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                        <atom elementType="C" id="a4" x3="-1.228473" y3="-1.773953" z3="-1.181937"/>
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                        <atom elementType="Mn" id="a13" x3="0.003921" y3="0.566438" z3="0.422403"/>
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                        <atom elementType="H" id="a30" x3="0.034159" y3="-0.771344" z3="1.5043"/>
                        <atom elementType="H" id="a31" x3="-4.154585" y3="-0.707919" z3="1.369759"/>
                        <atom elementType="H" id="a32" x3="-3.018505" y3="0.038671" z3="2.543992"/>
                        <atom elementType="H" id="a33" x3="-2.883588" y3="2.297559" z3="-0.9296"/>
                        <atom elementType="H" id="a34" x3="-3.273609" y3="2.417343" z3="0.803051"/>
                        <atom elementType="H" id="a35" x3="2.706178" y3="-1.486767" z3="1.693328"/>
                        <atom elementType="H" id="a36" x3="3.113603" y3="0.079503" z3="2.429399"/>
                        <atom elementType="H" id="a37" x3="3.264693" y3="2.468239" z3="0.687531"/>
                        <atom elementType="H" id="a38" x3="4.282713" y3="1.503733" z3="-0.431036"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1973,.3144,.2761;-.0097,-1.065,-.9062;1.211,-1.7521,-1.2225;-1.2285,-1.774,-1.1819;-2.3968,-.7932,-1.1857;-3.3793,-1.2928,-1.1942;-2.3263,-.1494,-2.0776;2.3599,-.7505,-1.2764;2.2313,-.0983,-2.1559;2.203,.3496,.1949;.022,1.6645,1.805;.0347,2.3563,2.7328;.0039,.5664,.4224;-.03,1.8429,-.7996;-.0534,2.6547,-1.6244;-3.2821,1.7443,-.0671;-4.3173,1.4336,-.2744;3.2512,1.7975,-.1843;2.8122,2.3463,-1.0297;1.4712,-2.5627,-.4927;1.1269,-2.2641,-2.2019;3.3494,-1.2321,-1.3382;-1.4505,-2.598,-.4548;-1.1669,-2.2731,-2.1696;3.1633,-.506,1.4994;4.2165,-.6441,1.21;-3.0936,-.5515,1.6187;-2.6135,-1.5239,1.7989;.0175,-1.0789,.6084;.0342,-.7713,1.5043;-4.1546,-.7079,1.3698;-3.0185,.0387,2.544;-2.8836,2.2976,-.9296;-3.2736,2.4173,.8031;2.7062,-1.4868,1.6933;3.1136,.0795,2.4294;3.2647,2.4682,.6875;4.2827,1.5037,-.431;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="P" id="a1" x3="-2.198982" y3="0.31364" z3="0.276001"/>
                        <atom elementType="N" id="a2" x3="-0.008712" y3="-1.063938" z3="-0.912515"/>
                        <atom elementType="C" id="a3" x3="1.211984" y3="-1.753417" z3="-1.22378"/>
                        <atom elementType="C" id="a4" x3="-1.228729" y3="-1.773508" z3="-1.178152"/>
                        <atom elementType="C" id="a5" x3="-2.395705" y3="-0.791287" z3="-1.187197"/>
                        <atom elementType="H" id="a6" x3="-3.378812" y3="-1.289129" z3="-1.209492"/>
                        <atom elementType="H" id="a7" x3="-2.312389" y3="-0.138389" z3="-2.071504"/>
                        <atom elementType="C" id="a8" x3="2.361599" y3="-0.752319" z3="-1.276703"/>
                        <atom elementType="H" id="a9" x3="2.23479" y3="-0.101162" z3="-2.157145"/>
                        <atom elementType="P" id="a10" x3="2.202766" y3="0.349385" z3="0.193407"/>
                        <atom elementType="C" id="a11" x3="0.02094" y3="1.659526" z3="1.80608"/>
                        <atom elementType="O" id="a12" x3="0.033311" y3="2.34872" z3="2.73591"/>
                        <atom elementType="Mn" id="a13" x3="0.003377" y3="0.565173" z3="0.420655"/>
                        <atom elementType="C" id="a14" x3="-0.031696" y3="1.844689" z3="-0.798267"/>
                        <atom elementType="O" id="a15" x3="-0.05573" y3="2.65879" z3="-1.620707"/>
                        <atom elementType="C" id="a16" x3="-3.282209" y3="1.745099" z3="-0.065354"/>
                        <atom elementType="H" id="a17" x3="-4.317748" y3="1.435612" z3="-0.272849"/>
                        <atom elementType="C" id="a18" x3="3.250049" y3="1.797632" z3="-0.187129"/>
                        <atom elementType="H" id="a19" x3="2.810722" y3="2.345462" z3="-1.033052"/>
                        <atom elementType="H" id="a20" x3="1.469499" y3="-2.562205" z3="-0.491012"/>
                        <atom elementType="H" id="a21" x3="1.130136" y3="-2.267714" z3="-2.202077"/>
                        <atom elementType="H" id="a22" x3="3.350997" y3="-1.234427" z3="-1.336213"/>
                        <atom elementType="H" id="a23" x3="-1.44532" y3="-2.586388" z3="-0.436725"/>
                        <atom elementType="H" id="a24" x3="-1.175229" y3="-2.286349" z3="-2.159167"/>
                        <atom elementType="C" id="a25" x3="3.163148" y3="-0.503761" z3="1.499398"/>
                        <atom elementType="H" id="a26" x3="4.216552" y3="-0.641672" z3="1.210544"/>
                        <atom elementType="C" id="a27" x3="-3.095976" y3="-0.552923" z3="1.617653"/>
                        <atom elementType="H" id="a28" x3="-2.616815" y3="-1.526002" z3="1.796569"/>
                        <atom elementType="H" id="a29" x3="0.019524" y3="-1.079792" z3="0.600409"/>
                        <atom elementType="H" id="a30" x3="0.033844" y3="-0.775664" z3="1.498046"/>
                        <atom elementType="H" id="a31" x3="-4.15718" y3="-0.707836" z3="1.368789"/>
                        <atom elementType="H" id="a32" x3="-3.019955" y3="0.036064" z3="2.543639"/>
                        <atom elementType="H" id="a33" x3="-2.883336" y3="2.298881" z3="-0.927278"/>
                        <atom elementType="H" id="a34" x3="-3.272961" y3="2.417119" z3="0.805585"/>
                        <atom elementType="H" id="a35" x3="2.706515" y3="-1.484506" z3="1.694605"/>
                        <atom elementType="H" id="a36" x3="3.11282" y3="0.08307" z3="2.428496"/>
                        <atom elementType="H" id="a37" x3="3.263147" y3="2.469215" z3="0.684094"/>
                        <atom elementType="H" id="a38" x3="4.281764" y3="1.504309" z3="-0.433562"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a13" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a13" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a21" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a22" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a13 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a30" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a34" order="S"/>
                        <bond atomRefs2="a16 a33" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a37" order="S"/>
                        <bond atomRefs2="a18 a38" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a35" order="S"/>
                        <bond atomRefs2="a25 a36" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                     </bondArray>
                     <formula concise="C10H22MnNO2P2">
                        <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">282.998071</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.199,.3136,.276;-.0087,-1.0639,-.9125;1.212,-1.7534,-1.2238;-1.2287,-1.7735,-1.1782;-2.3957,-.7913,-1.1872;-3.3788,-1.2891,-1.2095;-2.3124,-.1384,-2.0715;2.3616,-.7523,-1.2767;2.2348,-.1012,-2.1571;2.2028,.3494,.1934;.0209,1.6595,1.8061;.0333,2.3487,2.7359;.0034,.5652,.4207;-.0317,1.8447,-.7983;-.0557,2.6588,-1.6207;-3.2822,1.7451,-.0654;-4.3177,1.4356,-.2728;3.25,1.7976,-.1871;2.8107,2.3455,-1.0331;1.4695,-2.5622,-.491;1.1301,-2.2677,-2.2021;3.351,-1.2344,-1.3362;-1.4453,-2.5864,-.4367;-1.1752,-2.2863,-2.1592;3.1631,-.5038,1.4994;4.2166,-.6417,1.2105;-3.096,-.5529,1.6177;-2.6168,-1.526,1.7966;.0195,-1.0798,.6004;.0338,-.7757,1.498;-4.1572,-.7078,1.3688;-3.02,.0361,2.5436;-2.8833,2.2989,-.9273;-3.273,2.4171,.8056;2.7065,-1.4845,1.6946;3.1128,.0831,2.4285;3.2631,2.4692,.6841;4.2818,1.5043,-.4336;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.329966612838</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.330230705019</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.330485976496</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.330742270249</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.330991720265</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.331248995465</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.331500220482</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.331763023424</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.332019385165</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.332288236556</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.332551613490</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.332824823410</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.333092448844</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.333357987070</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.333615771693</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.333876812964</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.334125824643</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.334379333863</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.334628360171</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.334880375965</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.335129050229</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.335374023453</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.335614559267</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.335849108422</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.336077611548</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.336302293700</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.336518151750</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.336718257937</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.336864512569</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.336982930325</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.337065483426</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.337096671473</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.337096823263</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <scalar units="unit:dalton">282.998071</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1991,.3139,.276;-.0084,-1.0637,-.9133;1.2122,-1.7531,-1.2248;-1.2284,-1.7736,-1.1778;-2.3957,-.7918,-1.1866;-3.3785,-1.2903,-1.2079;-2.3138,-.1394,-2.0714;2.3619,-.752,-1.2769;2.2354,-.1005,-2.1571;2.2027,.3493,.1935;.0211,1.6595,1.8058;.0339,2.3487,2.7356;.0033,.5652,.4204;-.0318,1.8447,-.7985;-.0559,2.6584,-1.6214;-3.2824,1.7452,-.0657;-4.3179,1.4356,-.2731;3.2501,1.7976,-.1864;2.8109,2.3456,-1.0324;1.4696,-2.5625,-.4927;1.1305,-2.2666,-2.2036;3.3513,-1.2341,-1.3362;-1.4443,-2.5865,-.4361;-1.1752,-2.2868,-2.1587;3.1626,-.5042,1.4996;4.2161,-.6421,1.211;-3.0958,-.5522,1.6182;-2.6165,-1.5252,1.7973;.0197,-1.0798,.5998;.0334,-.7758,1.4976;-4.1571,-.7073,1.3696;-3.0196,.0371,2.5439;-2.8836,2.2987,-.9279;-3.2731,2.4175,.805;2.7059,-1.485,1.6944;3.1121,.0824,2.4288;3.2629,2.469,.6849;4.2818,1.5043,-.4327;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2431.27871739</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2006.66966976</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4437.94838716</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-7341.31444782</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2903.36606066</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-4852.33636001</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">2421.05764261</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00422174</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.000009419862</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.000009419862</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">160.000018839725</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-133.453242455578</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-5.800170057665</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-139.253412513243</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051249221</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">305.18</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2431.32996661</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.30590232</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01672359</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">-2431.00450817</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01955613</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.30590232</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32545844</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2431.00450817</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-2431.00356396</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">0.02897094</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01569225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02045142</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06511460</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-2431.00356396</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.06511460</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-2431.06867856</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.26128806</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051254031</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051259910</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051265235</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051270491</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051275807</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051280887</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051286739</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051291878</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051298585</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051304287</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051311932</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051318575</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051327088</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051334534</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051343821</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051352074</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051361526</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051371140</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051381287</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051392101</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051403509</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051415479</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051427815</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051440589</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051453612</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051466148</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051478997</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051486187</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051499095</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051508922</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051517365</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051516932</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="359">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="359">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="359" units="nonsi:electronvolt">-6414.7220 -2101.2744 -2101.2736 -746.0846 -638.7299 -638.6650 -638.6006 -523.6464 -523.4165 -390.4617 -280.3770 -280.2472 -279.0078 -279.0078 -278.6293 -278.6286 -278.6216 -278.6213 -278.5269 -278.5262 -180.3438 -180.3431 -129.7313 -129.7305 -129.7287 -129.7280 -129.6693 -129.6684 -86.0485 -54.8554 -54.6388 -54.4784 -30.0451 -29.8302 -24.5469 -22.0529 -21.4497 -20.6000 -19.4339 -19.4115 -19.4105 -17.1502 -16.6771 -15.1448 -14.9892 -14.6065 -14.3539 -13.9777 -13.2372 -12.8636 -12.6261 -12.3449 -12.2239 -12.1614 -12.0853 -11.9199 -11.7729 -11.6370 -11.6128 -11.5019 -11.4700 -11.4076 -11.3219 -11.1720 -11.1211 -10.7570 -10.5853 -10.1927 -10.0025 -9.6479 -9.5025 -9.1990 -8.8740 -8.3019 -7.9377 -7.2884 -6.4463 -5.9372 -5.6963 -4.8037 0.3141 0.6876 0.9397 1.2080 1.2459 1.4127 1.7192 1.7878 1.8598 2.1501 2.3545 2.4797 2.6838 2.7359 2.7870 2.8165 2.9832 3.2088 3.2200 3.5996 3.9183 3.9906 4.0567 4.1280 4.2625 4.3562 4.4630 4.6609 4.6894 4.8880 4.9033 5.0427 5.3333 5.5086 6.1505 6.6161 6.6768 7.8497 8.0151 8.6781 9.1659 9.6078 9.7363 9.7703 10.2589 10.6997 10.8968 10.9891 11.2552 11.4189 12.1537 12.2220 13.1278 13.4871 13.5890 13.9079 14.4559 14.6081 15.0607 15.1679 15.6775 15.6856 15.8828 15.8892 16.2658 16.4608 16.5150 16.8751 16.9248 17.0825 17.3921 17.4332 17.6868 17.7207 17.7903 17.9784 18.2323 18.2847 18.3200 18.4249 18.5438 18.7119 18.7426 18.8741 18.8768 19.0694 19.1404 19.3852 19.4128 19.4938 19.6526 19.7450 19.8384 19.9698 20.1193 20.3015 20.4014 20.5837 20.8802 20.9876 21.2832 21.4925 21.8750 21.8843 22.5963 22.9903 23.1970 23.2902 23.8297 24.1093 24.9273 25.7307 25.9061 26.1395 26.2774 27.2419 27.2821 27.6848 28.0406 28.1402 28.2919 28.7624 29.1065 29.6005 29.7506 30.6770 30.6890 30.9491 31.1586 31.7528 31.7609 32.1063 32.4652 32.9889 33.4999 33.7584 34.1796 34.5306 34.7888 35.5352 36.8437 37.4689 38.2772 39.1653 39.7389 40.2426 40.3592 40.5972 40.6437 41.0105 41.5021 41.5258 41.7322 41.9234 42.4591 42.5824 43.3726 44.1705 44.2213 44.9786 45.4407 45.5302 45.8283 46.6187 47.2338 47.2609 47.3725 47.5442 47.7912 47.8901 47.9445 48.1692 48.3422 48.4882 48.6689 49.0500 49.1155 49.2103 49.3890 49.5627 49.6334 50.1525 50.1946 50.7236 50.9912 51.0924 51.0964 51.6966 51.9743 52.0223 52.2873 52.9950 53.0552 53.2363 53.2720 53.3548 53.4182 53.6577 53.7613 53.8618 54.1353 54.2753 54.3347 54.8840 55.6383 56.1043 56.9850 57.2180 57.6811 58.7617 59.1130 60.3318 60.7643 60.8671 61.1089 61.3635 61.4284 61.4785 63.2963 63.8588 64.6922 66.0345 66.0974 66.4595 66.4973 66.5379 66.6528 66.6717 66.7302 66.9651 67.1422 67.7746 67.8040 68.4059 71.2422 71.3823 72.4887 72.5510 72.6875 72.8030 72.9121 72.9839 73.6856 73.7980 74.0217 74.3016 75.0331 75.3436 77.0219 78.0842 78.2124 79.3711 79.4070 79.7402 79.7483 80.1976 80.2772 80.2797 80.5214 81.0969 81.7152 81.8283 84.4387 84.7246 86.4903 86.5144 87.3932 87.8961 89.5074 91.5132 95.5949 96.7743 97.6943 98.3618 98.6403 99.0712 100.6123 108.4377 109.2873</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051516500</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.337096826182</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.04924 -0.04513 0.00411 -14.53939 13.59792 -0.94147 -3.87556 3.68050 -0.19505</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.96147</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.44387</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
