<?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">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="28">1 1 2 2 1 2 2 1 2 2 3 2 2 2 4 2 5 5 4 2 4 2 4 2 4 2 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.438805"
                        y3="-0.094164"
                        z3="0.761468"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.850768"
                        y3="0.065199"
                        z3="1.63566"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.654785"
                        y3="-0.571137"
                        z3="2.504471"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.874969"
                        y3="1.091931"
                        z3="2.017784"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.252177"
                        y3="-0.34222"
                        z3="1.123133"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.235762"
                        y3="-1.350954"
                        z3="0.700022"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.871131"
                        y3="-0.418974"
                        z3="2.024189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.040766"
                        y3="0.592617"
                        z3="0.199729"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.075268"
                        y3="0.245429"
                        z3="0.155722"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.036268"
                        y3="1.621633"
                        z3="0.567629"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.52743"
                        y3="0.634081"
                        z3="-1.218679"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.251346"
                        y3="0.923192"
                        z3="-1.877675"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.722643"
                        y3="1.307842"
                        z3="-1.260494"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.120348"
                        y3="-0.278093"
                        z3="-1.502779"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.587874"
                        y3="-0.20336"
                        z3="1.603618"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.590137"
                        y3="-1.052125"
                        z3="2.07364"/>
                  <atom elementType="P"
                        id="a17"
                        x3="0.348119"
                        y3="-1.552753"
                        z3="-0.393409"/>
                  <atom elementType="P"
                        id="a18"
                        x3="0.802333"
                        y3="1.480199"
                        z3="-0.167727"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.823022"
                        y3="-1.90772"
                        z3="-0.89796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.166856"
                        y3="-1.304621"
                        z3="-1.577549"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.111238"
                        y3="-2.705501"
                        z3="0.703542"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.303651"
                        y3="-3.61349"
                        z3="0.418063"/>
                  <atom elementType="O"
                        id="a23"
                        x3="1.949436"
                        y3="0.993319"
                        z3="-1.203966"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.210239"
                        y3="1.669207"
                        z3="-1.851909"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.47959"
                        y3="2.445271"
                        z3="0.905715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.162805"
                        y3="2.014121"
                        z3="1.449635"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-0.689968"
                        y3="-1.374883"
                        z3="-1.452993"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.377006"
                        y3="2.132523"
                        z3="-0.809571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C4H14NO7P2">
                  <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.99282200000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">844</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">Alendronate</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">1</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">130</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">652</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1461.5214605936 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">8.128e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.061 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">0.048 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.139 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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">844</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">Alendronate</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">1</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">130</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">652</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1477.2445371356 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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">7.428e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.061 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">0.212 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.277 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.429908"
                              y3="-0.086592"
                              z3="0.75981"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.842621"
                              y3="0.072152"
                              z3="1.639724"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.642447"
                              y3="-0.558006"
                              z3="2.507616"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.867491"
                              y3="1.098119"
                              z3="2.014685"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.233776"
                              y3="-0.340013"
                              z3="1.130848"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.214644"
                              y3="-1.350614"
                              z3="0.720484"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.857771"
                              y3="-0.404406"
                              z3="2.024266"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.002806"
                              y3="0.578634"
                              z3="0.189621"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.032895"
                              y3="0.23293"
                              z3="0.131271"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.002541"
                              y3="1.609529"
                              z3="0.541204"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.460968"
                              y3="0.595901"
                              z3="-1.205558"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.165008"
                              y3="0.870019"
                              z3="-1.881454"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.659847"
                              y3="1.266464"
                              z3="-1.237341"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.048113"
                              y3="-0.316579"
                              z3="-1.459512"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.579994"
                              y3="-0.205237"
                              z3="1.583429"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.577792"
                              y3="-1.04983"
                              z3="2.041138"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.315333"
                              y3="-1.528321"
                              z3="-0.392926"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.7801"
                              y3="1.482018"
                              z3="-0.158506"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.769928"
                              y3="-1.899836"
                              z3="-0.904555"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.110604"
                              y3="-1.304993"
                              z3="-1.579776"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.0672"
                              y3="-2.678866"
                              z3="0.685033"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.242333"
                              y3="-3.576692"
                              z3="0.388679"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.912868"
                              y3="1.012696"
                              z3="-1.196987"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.159141"
                              y3="1.69001"
                              z3="-1.835072"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.456056"
                              y3="2.435643"
                              z3="0.906605"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.132268"
                              y3="2.001845"
                              z3="1.439954"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.715307"
                              y3="-1.331518"
                              z3="-1.438877"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.39382"
                              y3="2.13211"
                              z3="-0.784494"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.458287"
                              y3="-0.098475"
                              z3="0.713589"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.829752"
                              y3="0.070691"
                              z3="1.547219"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.633784"
                              y3="-0.554997"
                              z3="2.410346"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.849518"
                              y3="1.08937"
                              z3="1.923875"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.230077"
                              y3="-0.322886"
                              z3="1.080202"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23365"
                              y3="-1.323388"
                              z3="0.661682"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.802508"
                              y3="-0.400126"
                              z3="1.996399"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.071287"
                              y3="0.597112"
                              z3="0.221654"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.088869"
                              y3="0.235387"
                              z3="0.243715"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.061684"
                              y3="1.610718"
                              z3="0.600424"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.67995"
                              y3="0.670782"
                              z3="-1.190684"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.445469"
                              y3="0.944848"
                              z3="-1.772241"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.911231"
                              y3="1.357163"
                              z3="-1.273694"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.278174"
                              y3="-0.214603"
                              z3="-1.509238"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.552822"
                              y3="-0.202903"
                              z3="1.579412"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.518472"
                              y3="-1.02559"
                              z3="2.034945"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.427942"
                              y3="-1.55342"
                              z3="-0.384258"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.854068"
                              y3="1.436951"
                              z3="-0.185611"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.883133"
                              y3="-1.911473"
                              z3="-0.79119"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.24252"
                              y3="-1.342932"
                              z3="-1.452625"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.134998"
                              y3="-2.663765"
                              z3="0.675049"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.341051"
                              y3="-3.543312"
                              z3="0.407236"/>
                        <atom elementType="O"
                              id="a23"
                              x3="2.012387"
                              y3="0.974959"
                              z3="-1.140047"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.282323"
                              y3="1.642304"
                              z3="-1.749927"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.46573"
                              y3="2.371363"
                              z3="0.885073"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.09275"
                              y3="1.935742"
                              z3="1.441578"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.508934"
                              y3="-1.420431"
                              z3="-1.479924"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.248128"
                              y3="2.08748"
                              z3="-0.86365"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.438337"
                              y3="-0.116497"
                              z3="0.739898"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.84463"
                              y3="0.038681"
                              z3="1.599446"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.653245"
                              y3="-0.597654"
                              z3="2.46333"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.871246"
                              y3="1.059039"
                              z3="1.986794"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.234883"
                              y3="-0.35189"
                              z3="1.084121"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.223872"
                              y3="-1.342201"
                              z3="0.628616"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.84676"
                              y3="-0.458707"
                              z3="1.979985"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.020743"
                              y3="0.616026"
                              z3="0.212083"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.050179"
                              y3="0.271151"
                              z3="0.158758"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.018737"
                              y3="1.620586"
                              z3="0.630542"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.518475"
                              y3="0.731937"
                              z3="-1.186605"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.241891"
                              y3="1.045255"
                              z3="-1.821996"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.725643"
                              y3="1.407779"
                              z3="-1.195332"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108197"
                              y3="-0.156008"
                              z3="-1.513104"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.572995"
                              y3="-0.190553"
                              z3="1.584812"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.578538"
                              y3="-1.021327"
                              z3="2.063175"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.391221"
                              y3="-1.587989"
                              z3="-0.360263"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.755216"
                              y3="1.431415"
                              z3="-0.199038"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.853244"
                              y3="-1.922975"
                              z3="-0.828442"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.186363"
                              y3="-1.345498"
                              z3="-1.519681"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.156679"
                              y3="-2.706461"
                              z3="0.731956"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.366521"
                              y3="-3.603859"
                              z3="0.464541"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.905861"
                              y3="0.983921"
                              z3="-1.200748"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.13765"
                              y3="1.654034"
                              z3="-1.84887"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.379003"
                              y3="2.414426"
                              z3="0.848913"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.055114"
                              y3="2.010917"
                              z3="1.40248"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.608275"
                              y3="-1.465185"
                              z3="-1.426632"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.416494"
                              y3="2.028206"
                              z3="-0.84943"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.452141"
                              y3="-0.053469"
                              z3="0.759023"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.828386"
                              y3="0.102014"
                              z3="1.638439"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.644018"
                              y3="-0.536325"
                              z3="2.508779"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.845539"
                              y3="1.127273"
                              z3="2.027078"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.22174"
                              y3="-0.330771"
                              z3="1.124277"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.190763"
                              y3="-1.345024"
                              z3="0.713457"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.829091"
                              y3="-0.41159"
                              z3="2.03328"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.042989"
                              y3="0.543746"
                              z3="0.184192"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.069212"
                              y3="0.168835"
                              z3="0.165106"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.067502"
                              y3="1.587175"
                              z3="0.510727"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.532975"
                              y3="0.506303"
                              z3="-1.23625"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.266235"
                              y3="0.73362"
                              z3="-1.912903"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.738006"
                              y3="1.187397"
                              z3="-1.330872"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.111974"
                              y3="-0.413924"
                              z3="-1.460384"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.607489"
                              y3="-0.192721"
                              z3="1.593964"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.598656"
                              y3="-1.048086"
                              z3="2.059237"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.291287"
                              y3="-1.48187"
                              z3="-0.399128"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.856107"
                              y3="1.521569"
                              z3="-0.134157"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.731828"
                              y3="-1.887277"
                              z3="-0.929127"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.092761"
                              y3="-1.29781"
                              z3="-1.616103"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.011191"
                              y3="-2.634599"
                              z3="0.66947"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.151464"
                              y3="-3.549485"
                              z3="0.365031"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.981251"
                              y3="1.03585"
                              z3="-1.1714"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.263338"
                              y3="1.71913"
                              z3="-1.80789"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.555179"
                              y3="2.428032"
                              z3="0.958787"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.218117"
                              y3="1.960291"
                              z3="1.504466"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.745459"
                              y3="-1.227223"
                              z3="-1.430213"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.283451"
                              y3="2.235507"
                              z3="-0.757576"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.454458"
                              y3="-0.091254"
                              z3="0.73874"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.835316"
                              y3="0.065361"
                              z3="1.597261"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.650112"
                              y3="-0.573553"
                              z3="2.462124"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.850908"
                              y3="1.085966"
                              z3="1.987746"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.237114"
                              y3="-0.331913"
                              z3="1.099337"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23265"
                              y3="-1.333282"
                              z3="0.666665"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.83138"
                              y3="-0.421033"
                              z3="2.010845"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.053581"
                              y3="0.594352"
                              z3="0.209643"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.083487"
                              y3="0.242813"
                              z3="0.200387"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.047107"
                              y3="1.618371"
                              z3="0.581349"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.592662"
                              y3="0.631416"
                              z3="-1.211051"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.334855"
                              y3="0.911996"
                              z3="-1.843365"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.792266"
                              y3="1.295709"
                              z3="-1.286532"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.19955"
                              y3="-0.277616"
                              z3="-1.498575"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.585217"
                              y3="-0.191074"
                              z3="1.594843"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.576966"
                              y3="-1.028339"
                              z3="2.066731"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.380169"
                              y3="-1.543865"
                              z3="-0.383873"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.82489"
                              y3="1.465306"
                              z3="-0.174077"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.837678"
                              y3="-1.901147"
                              z3="-0.854627"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.189083"
                              y3="-1.322025"
                              z3="-1.538298"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.113922"
                              y3="-2.676898"
                              z3="0.687391"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.301794"
                              y3="-3.577689"
                              z3="0.406939"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.975417"
                              y3="0.999214"
                              z3="-1.167793"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.239353"
                              y3="1.670447"
                              z3="-1.805882"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.464229"
                              y3="2.409517"
                              z3="0.901967"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.119872"
                              y3="1.977253"
                              z3="1.462664"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.61441"
                              y3="-1.368382"
                              z3="-1.449929"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.314178"
                              y3="2.116918"
                              z3="-0.83132"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.435865"
                              y3="-0.105007"
                              z3="0.751986"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.844979"
                              y3="0.067937"
                              z3="1.619637"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.640026"
                              y3="-0.53959"
                              z3="2.502357"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.880628"
                              y3="1.100028"
                              z3="1.976458"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.236807"
                              y3="-0.341804"
                              z3="1.122447"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.23077"
                              y3="-1.353643"
                              z3="0.714755"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.859468"
                              y3="-0.403066"
                              z3="2.016778"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.996569"
                              y3="0.603255"
                              z3="0.195342"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.037981"
                              y3="0.289269"
                              z3="0.165045"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.960365"
                              y3="1.629961"
                              z3="0.556927"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.497389"
                              y3="0.63516"
                              z3="-1.211655"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.212655"
                              y3="0.942308"
                              z3="-1.860973"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.680637"
                              y3="1.2814"
                              z3="-1.256511"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.117437"
                              y3="-0.28218"
                              z3="-1.497966"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.571477"
                              y3="-0.220864"
                              z3="1.596852"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.559183"
                              y3="-1.059879"
                              z3="2.062275"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.36114"
                              y3="-1.552699"
                              z3="-0.382757"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.767178"
                              y3="1.456371"
                              z3="-0.162282"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.813372"
                              y3="-1.879307"
                              z3="-0.887042"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.135452"
                              y3="-1.296951"
                              z3="-1.580579"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.140049"
                              y3="-2.698236"
                              z3="0.683958"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.339604"
                              y3="-3.592076"
                              z3="0.394073"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.901385"
                              y3="1.007492"
                              z3="-1.182134"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.133187"
                              y3="1.677861"
                              z3="-1.831122"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.411502"
                              y3="2.413688"
                              z3="0.898263"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.084965"
                              y3="1.995663"
                              z3="1.445556"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.656499"
                              y3="-1.398219"
                              z3="-1.428746"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.408678"
                              y3="2.069696"
                              z3="-0.791632"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.44751"
                              y3="-0.09209"
                              z3="0.744335"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.833949"
                              y3="0.075419"
                              z3="1.612629"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.63623"
                              y3="-0.544097"
                              z3="2.488677"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.863297"
                              y3="1.103228"
                              z3="1.982587"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.226384"
                              y3="-0.341406"
                              z3="1.112352"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.206665"
                              y3="-1.346987"
                              z3="0.689558"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.836519"
                              y3="-0.427338"
                              z3="2.013264"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.024794"
                              y3="0.581737"
                              z3="0.200637"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.053583"
                              y3="0.228441"
                              z3="0.168727"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.027685"
                              y3="1.606686"
                              z3="0.569507"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.527488"
                              y3="0.627525"
                              z3="-1.206812"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.255706"
                              y3="0.900118"
                              z3="-1.857732"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.7386"
                              y3="1.309559"
                              z3="-1.253888"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.108907"
                              y3="-0.273254"
                              z3="-1.48772"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.585139"
                              y3="-0.206024"
                              z3="1.587935"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.571395"
                              y3="-1.043391"
                              z3="2.058185"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.349541"
                              y3="-1.541125"
                              z3="-0.382742"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.803069"
                              y3="1.465859"
                              z3="-0.170661"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.796165"
                              y3="-1.899442"
                              z3="-0.883312"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.132256"
                              y3="-1.328823"
                              z3="-1.580645"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.10052"
                              y3="-2.677003"
                              z3="0.688397"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.27956"
                              y3="-3.577609"
                              z3="0.403507"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.955644"
                              y3="1.01283"
                              z3="-1.167658"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.205851"
                              y3="1.682264"
                              z3="-1.812367"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.4323"
                              y3="2.420441"
                              z3="0.901475"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.091221"
                              y3="1.999113"
                              z3="1.465648"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.665433"
                              y3="-1.361916"
                              z3="-1.429212"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.35146"
                              y3="2.093853"
                              z3="-0.825364"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.445047"
                              y3="-0.090894"
                              z3="0.748046"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.837175"
                              y3="0.071054"
                              z3="1.618454"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.640192"
                              y3="-0.551518"
                              z3="2.492568"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.865337"
                              y3="1.097692"
                              z3="1.991843"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.231546"
                              y3="-0.339194"
                              z3="1.116685"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.218826"
                              y3="-1.346615"
                              z3="0.698666"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.845457"
                              y3="-0.415354"
                              z3="2.016072"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.017563"
                              y3="0.585831"
                              z3="0.196239"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.050834"
                              y3="0.245443"
                              z3="0.16573"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.008012"
                              y3="1.613733"
                              z3="0.557241"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.516544"
                              y3="0.611542"
                              z3="-1.211191"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.238981"
                              y3="0.89059"
                              z3="-1.866153"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.714393"
                              y3="1.278295"
                              z3="-1.263282"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.112573"
                              y3="-0.300101"
                              z3="-1.48283"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.58454"
                              y3="-0.201314"
                              z3="1.589769"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.574183"
                              y3="-1.039002"
                              z3="2.060379"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.354682"
                              y3="-1.535662"
                              z3="-0.385757"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.791629"
                              y3="1.473061"
                              z3="-0.160097"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.805989"
                              y3="-1.899177"
                              z3="-0.868473"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.153941"
                              y3="-1.332008"
                              z3="-1.563316"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.085087"
                              y3="-2.674562"
                              z3="0.676811"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.2635"
                              y3="-3.575793"
                              z3="0.392116"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.917602"
                              y3="1.022447"
                              z3="-1.187548"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.158096"
                              y3="1.695697"
                              z3="-1.832464"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.45184"
                              y3="2.41203"
                              z3="0.907194"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.122924"
                              y3="1.982227"
                              z3="1.45094"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.644624"
                              y3="-1.347372"
                              z3="-1.446329"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.373534"
                              y3="2.115496"
                              z3="-0.782002"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.444445"
                              y3="-0.094594"
                              z3="0.748993"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.837611"
                              y3="0.072431"
                              z3="1.619067"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.642477"
                              y3="-0.549215"
                              z3="2.494192"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.86315"
                              y3="1.099821"
                              z3="1.990409"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.233097"
                              y3="-0.334934"
                              z3="1.117655"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.222725"
                              y3="-1.343095"
                              z3="0.70144"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.847453"
                              y3="-0.4080"
                              z3="2.016909"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.016989"
                              y3="0.589823"
                              z3="0.194897"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.050313"
                              y3="0.249866"
                              z3="0.163228"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.007654"
                              y3="1.61785"
                              z3="0.555446"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.514252"
                              y3="0.614532"
                              z3="-1.211726"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.236469"
                              y3="0.890617"
                              z3="-1.86798"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.713952"
                              y3="1.284027"
                              z3="-1.262842"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.106526"
                              y3="-0.29627"
                              z3="-1.481616"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.583888"
                              y3="-0.206636"
                              z3="1.590339"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.569585"
                              y3="-1.041755"
                              z3="2.065101"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.348545"
                              y3="-1.540283"
                              z3="-0.382604"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795895"
                              y3="1.466158"
                              z3="-0.16252"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.79314"
                              y3="-1.884253"
                              z3="-0.897119"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.116796"
                              y3="-1.317568"
                              z3="-1.603781"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.116422"
                              y3="-2.682794"
                              z3="0.683983"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.300103"
                              y3="-3.581741"
                              z3="0.395963"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.939137"
                              y3="1.016375"
                              z3="-1.170004"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.184754"
                              y3="1.685584"
                              z3="-1.816882"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.434087"
                              y3="2.414506"
                              z3="0.909058"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.098332"
                              y3="1.992362"
                              z3="1.46662"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.675713"
                              y3="-1.364377"
                              z3="-1.421205"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.363277"
                              y3="2.098132"
                              z3="-0.805714"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.448498"
                              y3="-0.092195"
                              z3="0.741955"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.830329"
                              y3="0.073472"
                              z3="1.616112"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.630303"
                              y3="-0.546964"
                              z3="2.491076"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.857995"
                              y3="1.101251"
                              z3="1.986357"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.224891"
                              y3="-0.340761"
                              z3="1.119342"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.209386"
                              y3="-1.34809"
                              z3="0.700607"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.835478"
                              y3="-0.419724"
                              z3="2.020675"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.017778"
                              y3="0.581318"
                              z3="0.201429"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.047764"
                              y3="0.231436"
                              z3="0.168303"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.018307"
                              y3="1.607589"
                              z3="0.566988"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.515251"
                              y3="0.618696"
                              z3="-1.204688"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.241216"
                              y3="0.886495"
                              z3="-1.86016"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.72573"
                              y3="1.301246"
                              z3="-1.251728"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.093027"
                              y3="-0.284247"
                              z3="-1.477722"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.589904"
                              y3="-0.205723"
                              z3="1.580398"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.574615"
                              y3="-1.039931"
                              z3="2.05665"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.346178"
                              y3="-1.538553"
                              z3="-0.388178"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.797194"
                              y3="1.468954"
                              z3="-0.171141"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.792016"
                              y3="-1.907703"
                              z3="-0.881325"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.134408"
                              y3="-1.351342"
                              z3="-1.58704"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.079397"
                              y3="-2.674059"
                              z3="0.677562"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.251258"
                              y3="-3.577005"
                              z3="0.395211"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.955193"
                              y3="1.026733"
                              z3="-1.164966"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.202445"
                              y3="1.695942"
                              z3="-1.811103"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.414873"
                              y3="2.426427"
                              z3="0.904326"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.075804"
                              y3="2.012487"
                              z3="1.471654"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.660357"
                              y3="-1.34781"
                              z3="-1.441851"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.360503"
                              y3="2.088631"
                              z3="-0.829437"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.44619"
                              y3="-0.092462"
                              z3="0.746786"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.83527"
                              y3="0.071973"
                              z3="1.617139"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.638621"
                              y3="-0.550539"
                              z3="2.491361"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.862845"
                              y3="1.098992"
                              z3="1.989449"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.229168"
                              y3="-0.339329"
                              z3="1.115856"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.214702"
                              y3="-1.346505"
                              z3="0.696747"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.842016"
                              y3="-0.417346"
                              z3="2.015707"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.01832"
                              y3="0.584527"
                              z3="0.196513"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.049318"
                              y3="0.237749"
                              z3="0.162798"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.016219"
                              y3="1.61091"
                              z3="0.561727"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.514899"
                              y3="0.619299"
                              z3="-1.209391"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.23943"
                              y3="0.889813"
                              z3="-1.865286"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.721902"
                              y3="1.29763"
                              z3="-1.2570"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.096549"
                              y3="-0.28566"
                              z3="-1.481817"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.585338"
                              y3="-0.204017"
                              z3="1.588495"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.569099"
                              y3="-1.037296"
                              z3="2.066272"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.349478"
                              y3="-1.539248"
                              z3="-0.383194"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795992"
                              y3="1.469297"
                              z3="-0.164565"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.795403"
                              y3="-1.896036"
                              z3="-0.884682"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.128677"
                              y3="-1.338175"
                              z3="-1.593524"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.098378"
                              y3="-2.677296"
                              z3="0.683418"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.276465"
                              y3="-3.578694"
                              z3="0.400083"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.93702"
                              y3="1.021136"
                              z3="-1.174734"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.181635"
                              y3="1.690468"
                              z3="-1.82169"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.435755"
                              y3="2.416698"
                              z3="0.906823"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.102156"
                              y3="1.995532"
                              z3="1.46228"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.66439"
                              y3="-1.356946"
                              z3="-1.431205"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.364466"
                              y3="2.102092"
                              z3="-0.805058"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.446403"
                              y3="-0.09337"
                              z3="0.746215"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.834738"
                              y3="0.071276"
                              z3="1.617609"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.638278"
                              y3="-0.55205"
                              z3="2.491327"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.860613"
                              y3="1.098093"
                              z3="1.990602"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.23019"
                              y3="-0.337187"
                              z3="1.117725"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.219196"
                              y3="-1.345208"
                              z3="0.700777"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.842821"
                              y3="-0.411231"
                              z3="2.018097"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.016818"
                              y3="0.587258"
                              z3="0.196753"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.049344"
                              y3="0.244723"
                              z3="0.165577"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.009871"
                              y3="1.614623"
                              z3="0.559225"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.515263"
                              y3="0.615603"
                              z3="-1.210061"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.239562"
                              y3="0.887215"
                              z3="-1.865832"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.719006"
                              y3="1.289828"
                              z3="-1.260814"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.10122"
                              y3="-0.292482"
                              z3="-1.480117"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.586153"
                              y3="-0.205465"
                              z3="1.587133"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.568623"
                              y3="-1.037733"
                              z3="2.066792"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.349863"
                              y3="-1.539457"
                              z3="-0.384744"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795692"
                              y3="1.469162"
                              z3="-0.164341"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.795389"
                              y3="-1.894317"
                              z3="-0.888535"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.126167"
                              y3="-1.338997"
                              z3="-1.600615"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.101064"
                              y3="-2.678602"
                              z3="0.681046"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.279735"
                              y3="-3.579935"
                              z3="0.397606"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.940744"
                              y3="1.023352"
                              z3="-1.170731"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.185894"
                              y3="1.692403"
                              z3="-1.817873"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.429498"
                              y3="2.418074"
                              z3="0.909191"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.094805"
                              y3="1.999013"
                              z3="1.467631"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.665317"
                              y3="-1.357258"
                              z3="-1.431756"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.364324"
                              y3="2.099239"
                              z3="-0.808579"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.446688"
                              y3="-0.093147"
                              z3="0.746107"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.834471"
                              y3="0.070844"
                              z3="1.617475"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.6381"
                              y3="-0.553204"
                              z3="2.490714"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.860515"
                              y3="1.097393"
                              z3="1.991179"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.229739"
                              y3="-0.337697"
                              z3="1.117275"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.218439"
                              y3="-1.345614"
                              z3="0.700036"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.842366"
                              y3="-0.412061"
                              z3="2.017616"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.016584"
                              y3="0.586828"
                              z3="0.196541"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.048889"
                              y3="0.243674"
                              z3="0.164992"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.01037"
                              y3="1.613943"
                              z3="0.559706"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.51468"
                              y3="0.616367"
                              z3="-1.210047"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.239379"
                              y3="0.88615"
                              z3="-1.866075"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.719968"
                              y3="1.292466"
                              z3="-1.260238"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.098047"
                              y3="-0.290614"
                              z3="-1.479883"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.586422"
                              y3="-0.20525"
                              z3="1.586973"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.566871"
                              y3="-1.035833"
                              z3="2.069405"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.350058"
                              y3="-1.539372"
                              z3="-0.384513"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795588"
                              y3="1.469735"
                              z3="-0.164203"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.795278"
                              y3="-1.895092"
                              z3="-0.888191"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.125123"
                              y3="-1.344261"
                              z3="-1.604038"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.100319"
                              y3="-2.677844"
                              z3="0.681478"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.278436"
                              y3="-3.579637"
                              z3="0.399353"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.939906"
                              y3="1.024472"
                              z3="-1.171214"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.184835"
                              y3="1.69317"
                              z3="-1.818727"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.429524"
                              y3="2.418158"
                              z3="0.909581"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.095633"
                              y3="1.999781"
                              z3="1.467478"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.664807"
                              y3="-1.356894"
                              z3="-1.431952"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.364858"
                              y3="2.10011"
                              z3="-0.807521"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.447484"
                              y3="-0.092934"
                              z3="0.745521"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.833515"
                              y3="0.069778"
                              z3="1.617113"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.637345"
                              y3="-0.555909"
                              z3="2.489274"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.859505"
                              y3="1.095705"
                              z3="1.992485"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.228805"
                              y3="-0.338189"
                              z3="1.116617"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.217688"
                              y3="-1.346037"
                              z3="0.699123"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.841278"
                              y3="-0.412532"
                              z3="2.017065"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.015642"
                              y3="0.586917"
                              z3="0.196402"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.048095"
                              y3="0.244176"
                              z3="0.165447"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.008819"
                              y3="1.613845"
                              z3="0.560044"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.514497"
                              y3="0.616835"
                              z3="-1.210394"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.240172"
                              y3="0.88393"
                              z3="-1.866372"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.721565"
                              y3="1.294912"
                              z3="-1.260915"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.094988"
                              y3="-0.289072"
                              z3="-1.479679"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.58737"
                              y3="-0.205338"
                              z3="1.586027"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.563135"
                              y3="-1.032103"
                              z3="2.074704"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.350738"
                              y3="-1.539439"
                              z3="-0.3846"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795285"
                              y3="1.470994"
                              z3="-0.163852"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.795324"
                              y3="-1.897112"
                              z3="-0.888072"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.122586"
                              y3="-1.35634"
                              z3="-1.612458"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.099299"
                              y3="-2.676581"
                              z3="0.681964"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.276716"
                              y3="-3.579244"
                              z3="0.4025"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.939779"
                              y3="1.027913"
                              z3="-1.170772"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.184691"
                              y3="1.69645"
                              z3="-1.818353"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.427422"
                              y3="2.419046"
                              z3="0.911212"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.094873"
                              y3="2.002499"
                              z3="1.468705"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.663435"
                              y3="-1.356602"
                              z3="-1.432958"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.365883"
                              y3="2.101001"
                              z3="-0.806468"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.447372"
                              y3="-0.092981"
                              z3="0.745563"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.833623"
                              y3="0.069833"
                              z3="1.617167"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.637515"
                              y3="-0.555768"
                              z3="2.489408"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.859632"
                              y3="1.095778"
                              z3="1.992493"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.228913"
                              y3="-0.338121"
                              z3="1.116628"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.217727"
                              y3="-1.34594"
                              z3="0.699091"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.841467"
                              y3="-0.412572"
                              z3="2.017016"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.015642"
                              y3="0.587071"
                              z3="0.196443"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.048197"
                              y3="0.244639"
                              z3="0.165566"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.008443"
                              y3="1.614066"
                              z3="0.559888"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.514548"
                              y3="0.61669"
                              z3="-1.210396"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.240173"
                              y3="0.883924"
                              z3="-1.86639"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.721493"
                              y3="1.294607"
                              z3="-1.260987"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.095387"
                              y3="-0.289341"
                              z3="-1.479646"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.587305"
                              y3="-0.205528"
                              z3="1.585971"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.562564"
                              y3="-1.03198"
                              z3="2.075163"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.350688"
                              y3="-1.539441"
                              z3="-0.384666"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795286"
                              y3="1.470832"
                              z3="-0.16382"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.795298"
                              y3="-1.896639"
                              z3="-0.888525"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.121834"
                              y3="-1.355784"
                              z3="-1.61322"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.099916"
                              y3="-2.676698"
                              z3="0.682053"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.277883"
                              y3="-3.579217"
                              z3="0.40245"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.939923"
                              y3="1.027525"
                              z3="-1.170515"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.185245"
                              y3="1.696251"
                              z3="-1.817757"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.427427"
                              y3="2.419031"
                              z3="0.911188"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.095009"
                              y3="2.002418"
                              z3="1.468495"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.663697"
                              y3="-1.356864"
                              z3="-1.432814"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.365825"
                              y3="2.100779"
                              z3="-0.806539"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.447313"
                              y3="-0.093076"
                              z3="0.745474"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.833529"
                              y3="0.069722"
                              z3="1.617252"/>
                        <atom elementType="H"
                              id="a3"
                              x3="-0.637619"
                              y3="-0.555978"
                              z3="2.489484"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.859535"
                              y3="1.09559"
                              z3="1.992792"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.228844"
                              y3="-0.33805"
                              z3="1.116521"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.217517"
                              y3="-1.345732"
                              z3="0.698679"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-2.841554"
                              y3="-0.412945"
                              z3="2.016766"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.01528"
                              y3="0.587565"
                              z3="0.196579"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.048223"
                              y3="0.246296"
                              z3="0.166241"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.006652"
                              y3="1.614739"
                              z3="0.559484"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-2.514752"
                              y3="0.61618"
                              z3="-1.210579"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-3.240459"
                              y3="0.883553"
                              z3="-1.866446"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.721441"
                              y3="1.293731"
                              z3="-1.261673"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.096438"
                              y3="-0.290198"
                              z3="-1.479743"/>
                        <atom elementType="O"
                              id="a15"
                              x3="1.587515"
                              y3="-0.206137"
                              z3="1.585393"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.560248"
                              y3="-1.030769"
                              z3="2.077524"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.350577"
                              y3="-1.539548"
                              z3="-0.384919"/>
                        <atom elementType="P"
                              id="a18"
                              x3="0.795094"
                              y3="1.470768"
                              z3="-0.163652"/>
                        <atom elementType="O"
                              id="a19"
                              x3="1.795095"
                              y3="-1.89634"
                              z3="-0.88958"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.11907"
                              y3="-1.357351"
                              z3="-1.616831"/>
                        <atom elementType="O"
                              id="a21"
                              x3="0.100914"
                              y3="-2.676722"
                              z3="0.682435"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.280405"
                              y3="-3.578976"
                              z3="0.40291"/>
                        <atom elementType="O"
                              id="a23"
                              x3="1.940399"
                              y3="1.02768"
                              z3="-1.169653"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.187156"
                              y3="1.697373"
                              z3="-1.815375"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.426677"
                              y3="2.419425"
                              z3="0.911492"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.094989"
                              y3="2.002965"
                              z3="1.468058"/>
                        <atom elementType="O"
                              id="a27"
                              x3="-0.664064"
                              y3="-1.357495"
                              z3="-1.432804"/>
                        <atom elementType="O"
                              id="a28"
                              x3="-0.366074"
                              y3="2.1003"
                              z3="-0.806518"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a27" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a28" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C4H14NO7P2">
                        <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.99282200000005</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.047564662864</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.050596459509</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.039765824159</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.049231424477</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.043843921676</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.051283005349</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.051945138475</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052670809734</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052684183823</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052730169739</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052711503400</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052747284611</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052751181654</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052754136668</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052756624885</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052757046456</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052757859017</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="28">-0.460594 -0.040860 0.039933 0.035000 -0.025158 0.024882 0.047744 0.010346 0.031998 0.032924 0.577886 0.035948 -0.050657 -0.012743 0.270392 -0.106119 0.334595 0.366175 0.180217 -0.107432 0.172179 -0.095364 0.153011 -0.097067 0.191026 -0.098024 -0.228194 -0.182044</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                     <array dataType="xsd:double" dictRef="o:na" size="28">5.9269 6.1969 0.8801 0.8827 6.1818 0.9032 0.8817 6.1103 0.8609 0.8587 7.0106 0.8242 0.7860 0.7813 8.3450 0.7909 14.1861 14.1730 8.3088 0.7678 8.3277 0.7751 8.3512 0.7747 8.2955 0.7596 8.5392 8.5201</array>
                     <array dataType="xsd:double" dictRef="o:za" size="28">6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 8.0000 1.0000 15.0000 15.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 8.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="28">0.0731 -0.1969 0.1199 0.1173 -0.1818 0.0968 0.1183 -0.1103 0.1391 0.1413 -0.0106 0.1758 0.2140 0.2187 -0.3450 0.2091 0.8139 0.8270 -0.3088 0.2322 -0.3277 0.2249 -0.3512 0.2253 -0.2955 0.2404 -0.5392 -0.5201</array>
                     <array dataType="xsd:double" dictRef="o:va" size="28">3.9590 3.9068 1.0148 1.0178 3.8762 1.0248 1.0082 3.8725 0.9988 0.9991 3.5889 1.0022 1.0896 1.0458 2.0489 1.0481 5.3455 5.2982 2.2356 1.0404 2.2040 1.0310 2.1762 1.0324 2.2434 1.0247 2.0314 2.0730</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="28">3.9590 3.9068 1.0148 1.0178 3.8762 1.0248 1.0082 3.8725 0.9988 0.9991 3.5889 1.0022 1.0896 1.0458 2.0489 1.0481 5.3455 5.2982 2.2356 1.0404 2.2040 1.0310 2.1762 1.0324 2.2434 1.0247 2.0314 2.0730</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="28">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="29">0.9630 0.9337 0.9040 0.8830 0.9815 0.9865 0.9028 1.0011 0.9847 0.9373 0.9957 0.9976 0.8648 0.9601 0.8683 0.8975 0.1726 0.1028 0.9880 1.2214 1.1720 1.8201 1.1432 1.2309 1.8174 0.9592 0.9683 0.9676 0.9433</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="29">0 1 0 14 0 16 0 17 1 2 1 3 1 4 4 5 4 6 4 7 7 8 7 9 7 10 10 11 10 12 10 13 12 27 13 26 14 15 16 18 16 20 16 26 17 22 17 24 17 27 18 19 20 21 22 23 24 25</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="28">0.073110 -0.196887 0.119872 0.117301 -0.181772 0.096798 0.118277 -0.110293 0.139120 0.141276 -0.010588 0.175781 0.214008 0.218721 -0.344987 0.209082 0.813856 0.827001 -0.308827 0.232206 -0.327731 0.224935 -0.351190 0.225331 -0.295539 0.240404 -0.539195 -0.520069</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="652"
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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="84">0.00 0.00 0.00 0.00 0.00 0.00 63.04 84.18 108.63 119.34 163.35 172.12 191.51 207.33 214.57 229.22 242.03 250.05 256.63 274.63 294.14 309.85 320.14 337.15 364.69 374.10 395.87 415.91 427.48 440.24 459.47 469.40 498.97 520.78 538.13 603.67 802.26 809.20 874.77 884.98 906.45 930.13 954.00 977.08 997.65 1003.72 1011.18 1028.80 1043.32 1059.72 1083.36 1099.56 1129.66 1168.89 1184.17 1274.54 1285.22 1312.90 1317.74 1361.70 1372.08 1403.41 1425.67 1449.19 1488.16 1491.63 1509.52 1581.67 1638.79 1702.65 3056.09 3072.87 3087.15 3105.90 3120.05 3131.71 3163.05 3257.14 3577.77 3837.06 3860.95 3863.13 3876.15 3882.65</array>
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                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                        y3="-1.345774"
                        z3="0.698621"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.841404"
                        y3="-0.413117"
                        z3="2.016802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.015283"
                        y3="0.587456"
                        z3="0.196621"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.048192"
                        y3="0.246087"
                        z3="0.166275"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.00677"
                        y3="1.614616"
                        z3="0.559567"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.514773"
                        y3="0.61616"
                        z3="-1.210546"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.240511"
                        y3="0.883503"
                        z3="-1.86639"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.721515"
                        y3="1.293785"
                        z3="-1.261623"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.096362"
                        y3="-0.290172"
                        z3="-1.47975"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.587628"
                        y3="-0.206081"
                        z3="1.585256"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.560236"
                        y3="-1.030566"
                        z3="2.077623"/>
                  <atom elementType="P"
                        id="a17"
                        x3="0.350566"
                        y3="-1.539534"
                        z3="-0.384968"/>
                  <atom elementType="P"
                        id="a18"
                        x3="0.795051"
                        y3="1.47088"
                        z3="-0.163686"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.795115"
                        y3="-1.896774"
                        z3="-0.889263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.119258"
                        y3="-1.357933"
                        z3="-1.616553"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.100315"
                        y3="-2.67662"
                        z3="0.682346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.279856"
                        y3="-3.578867"
                        z3="0.402813"/>
                  <atom elementType="O"
                        id="a23"
                        x3="1.940321"
                        y3="1.027882"
                        z3="-1.169766"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.187281"
                        y3="1.697767"
                        z3="-1.815211"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.42669"
                        y3="2.419547"
                        z3="0.911428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.095054"
                        y3="2.003018"
                        z3="1.467885"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-0.663761"
                        y3="-1.357256"
                        z3="-1.433121"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.36619"
                        y3="2.100397"
                        z3="-0.806442"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C4H14NO7P2">
                  <atomArray count="4 14 1 7 2" elementType="C H N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.99282200000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H14NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6-8,10-11H,1-3H2,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,2,8,1,11,15,19,21,27,23,25,28,17,18/E:(7,8,10,11)(9,12)(13,14)/CRV:5.4,9.1,12.1,13.4,14.4/rA:28CCHHCHHCHHN4HHHOHP4P4OHOHOHOHO1O1/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s1;s15;s1;s1;s17;s19;s17;s21;s18;s23;s18;s25;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">-1425.03137761</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1461.52146059</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2886.55283820</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4852.61454484</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1966.06170664</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2845.03491280</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1420.00353519</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00354073</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">64.999995811253</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">64.999995811253</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">129.999991622507</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-99.934933731961</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="652">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="652">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="652"
                            units="nonsi:electronvolt">-2106.4813 -2106.4197 -528.4253 -528.3746 -528.1781 -528.1100 -527.8852 -526.4307 -526.3701 -398.6079 -285.9263 -285.0421 -284.0520 -283.8987 -187.8215 -187.7567 -137.5758 -137.5427 -137.5152 -137.4988 -137.4773 -137.4302 -37.0112 -36.7926 -35.6622 -35.4181 -35.3562 -34.0587 -33.6867 -33.4452 -29.1365 -27.4260 -25.7915 -24.7614 -23.9465 -23.2409 -22.5753 -22.4283 -22.2677 -21.8176 -21.3029 -20.3382 -20.1072 -19.6046 -19.2651 -19.1378 -18.6816 -18.6013 -18.1930 -17.8946 -17.7632 -17.3249 -17.0596 -17.0022 -16.9275 -16.6649 -16.3738 -16.0374 -15.9174 -15.7699 -15.5272 -15.0555 -15.0321 -14.7316 -14.1151 -1.1558 -0.9354 -0.6255 -0.1718 -0.1194 0.2098 0.4252 0.7699 0.9463 1.0803 1.2635 1.4783 1.7018 1.8855 1.9932 2.2308 2.3942 2.5260 2.7613 2.8312 2.9459 3.4334 3.8341 4.0332 4.1940 4.4965 4.6025 4.9892 5.1770 5.2371 5.2889 5.6364 5.8433 6.0537 6.1044 6.3080 6.8288 6.8755 7.1233 7.4765 7.5186 7.9957 8.0954 8.3033 8.5876 8.7646 8.9059 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39.1413 39.2212 39.9393 39.9676 40.2093 40.7986 40.8542 41.1613 41.3411 41.6979 41.8201 42.3629 42.4736 42.8389 43.5187 43.7444 43.8916 44.1798 44.7368 45.1685 45.3171 46.0116 46.6343 46.9210 47.3937 47.8655 48.0923 48.3766 48.5671 48.9957 49.3576 49.5075 49.8348 50.6521 50.9267 51.0739 51.5051 51.6882 52.1210 52.3583 52.5210 52.6679 53.1113 53.2850 53.6790 54.1430 54.3190 54.4872 54.9237 55.1358 55.5265 55.6481 55.7845 56.1539 56.4535 56.8480 57.0249 57.5724 57.7317 58.5448 58.7071 58.7818 59.0919 59.5545 59.6771 60.1226 60.6665 60.7890 61.3282 61.8596 62.6153 62.8582 63.0904 63.3326 63.9379 64.2289 64.6908 65.0416 65.9400 66.1246 66.6664 67.2316 67.4497 67.6836 68.2518 69.0555 69.2241 69.7860 69.8653 70.3095 70.6956 71.1964 71.9496 72.3392 72.5579 72.9668 73.0294 74.0114 74.3997 74.6987 74.7260 75.3030 75.8936 76.0926 76.7358 76.9986 77.3215 77.8557 78.3517 78.7709 79.2680 79.6611 80.0739 80.2984 80.8340 81.1842 81.4908 81.6107 81.9120 82.0735 82.2868 83.0278 83.1531 83.2417 83.7083 83.8088 84.2358 84.3695 84.4002 84.8564 85.1942 85.5699 86.1532 86.2171 86.3518 86.6906 87.0175 87.1645 87.3605 87.6484 87.8649 88.0449 88.6135 88.6515 88.7937 88.9428 89.1867 89.4846 89.6115 89.7350 89.9568 90.0877 90.3275 90.3508 90.8731 91.0547 91.2862 91.4378 91.7103 91.9783 92.1480 92.5045 92.6201 93.9023 94.0345 94.3627 95.0591 95.2476 95.3820 95.9418 96.6172 96.8906 97.2361 97.5072 98.1288 98.3691 98.5296 98.6461 99.2325 99.4322 99.6286 100.0099 100.6118 100.7933 100.8512 100.9989 101.7841 102.2895 102.4983 103.1319 103.5232 103.6759 103.9662 104.2864 104.8414 104.9855 105.2175 105.6494 105.8812 106.2136 106.5893 106.9428 107.1952 107.4306 107.8444 107.9434 108.3633 108.5576 108.7706 109.2331 109.4208 109.5215 109.9987 110.0592 110.2892 110.4990 110.8854 111.0616 111.4137 111.6541 111.8743 112.2387 112.7524 112.8883 113.0559 113.6740 113.8843 114.2099 114.6136 115.0926 115.1164 115.5967 115.8143 116.0358 116.2070 116.6181 116.7150 117.1211 117.6019 117.7960 118.3963 118.6993 119.4848 120.1005 120.3236 120.6417 121.5976 121.7445 122.7199 123.3404 123.9326 125.0065 125.5986 126.8245 128.3287 128.7591 129.0949 129.6710 130.2882 131.3372 131.4260 132.3339 132.7240 132.9593 133.7193 133.9792 134.0578 134.8078 135.3171 135.3764 136.0163 136.3652 136.7266 137.6176 137.7986 137.9630 138.3509 138.4305 138.6137 138.8944 139.1912 139.3856 139.7438 140.2044 140.3818 140.5553 140.7605 141.4915 141.6391 142.3269 142.5933 143.0714 143.4789 143.6944 143.9987 144.1631 144.4774 144.9954 145.4319 145.7420 145.8680 146.2021 146.5814 146.7623 147.1207 147.6659 147.7821 148.0865 148.2564 148.8102 149.3399 149.6541 150.0325 150.1006 150.6299 151.1607 151.5460 151.7629 152.1716 152.5745 153.4282 154.6645 155.4105 155.9168 157.4198 158.1729 158.7573 159.3165 160.7800 162.3139 162.8922 163.7861 164.5737 165.1260 165.3420 166.0502 171.7654 172.0579 172.5668 172.9926 173.2729 173.7888 173.8591 174.2731 174.6472 175.0000 175.2077 175.4925 175.7091 176.0098 176.7424 176.8955 177.3412 177.4211 177.6846 178.0777 178.1745 178.5583 178.8907 179.0197 179.2010 179.4823 179.8571 180.2524 180.4007 181.0318 181.5914 182.2643 182.4275 182.8009 183.5719 184.4383 185.2516 185.6693 185.7817 186.4440 187.1809 188.0948 189.3221 189.8574 190.7482 191.0359 191.2675 194.2259 194.9261 195.5346 196.0538 197.5727 198.8626 199.5266 199.6916 200.8363 201.3737 202.6160 203.4859 215.3315 215.5666 229.5479 230.6275 236.0121 236.3028 465.9397 468.4453 615.4097 632.8573 635.0448 637.3479 895.9373 1189.1298 1189.8076 1193.7809 1194.3817 1196.0195 1196.9736 1203.8853</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="28">0.078623 -0.201873 0.117288 0.114965 -0.179220 0.094399 0.115990 -0.108485 0.136667 0.139023 0.002029 0.171607 0.211674 0.214754 -0.340736 0.199660 0.809229 0.824177 -0.299083 0.224531 -0.316005 0.217225 -0.336639 0.218199 -0.288320 0.233851 -0.535023 -0.518507</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="28">-0.467977 -0.040731 0.038620 0.034509 -0.025213 0.024316 0.046762 0.005937 0.031318 0.032637 0.588980 0.032291 -0.052079 -0.017940 0.288509 -0.118987 0.269815 0.298085 0.212531 -0.113774 0.205563 -0.104398 0.187169 -0.105794 0.221835 -0.108813 -0.202812 -0.160360</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C H H C H H C H H N H H H O H P P O H O H O H O H O O</array>
                     <array dataType="xsd:double" dictRef="o:na" size="28">5.9214 6.2019 0.8827 0.8850 6.1792 0.9056 0.8840 6.1085 0.8633 0.8610 6.9980 0.8284 0.7883 0.7852 8.3407 0.8003 14.1908 14.1758 8.2991 0.7755 8.3160 0.7828 8.3366 0.7818 8.2883 0.7661 8.5350 8.5185</array>
                     <array dataType="xsd:double" dictRef="o:za" size="28">6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 8.0000 1.0000 15.0000 15.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 8.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="28">0.0786 -0.2019 0.1173 0.1150 -0.1792 0.0944 0.1160 -0.1085 0.1367 0.1390 0.0020 0.1716 0.2117 0.2148 -0.3407 0.1997 0.8092 0.8242 -0.2991 0.2245 -0.3160 0.2172 -0.3366 0.2182 -0.2883 0.2339 -0.5350 -0.5185</array>
                     <array dataType="xsd:double" dictRef="o:va" size="28">3.9514 3.9158 1.0157 1.0200 3.8729 1.0258 1.0096 3.8762 1.0000 1.0006 3.5903 1.0044 1.0904 1.0515 2.0517 1.0548 5.4164 5.3676 2.2550 1.0446 2.2261 1.0377 2.2021 1.0389 2.2584 1.0318 2.0423 2.0822</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="28">3.9514 3.9158 1.0157 1.0200 3.8729 1.0258 1.0096 3.8762 1.0000 1.0006 3.5903 1.0044 1.0904 1.0515 2.0517 1.0548 5.4164 5.3676 2.2550 1.0446 2.2261 1.0377 2.2021 1.0389 2.2584 1.0318 2.0423 2.0822</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="28">0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="29">0.9636 0.9238 0.9101 0.8846 0.9834 0.9890 0.9009 1.0032 0.9865 0.9354 0.9977 1.0003 0.8658 0.9621 0.8711 0.8972 0.1714 0.1087 0.9951 1.2410 1.1936 1.8366 1.1749 1.2461 1.8340 0.9668 0.9731 0.9719 0.9477</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="29">0 1 0 14 0 16 0 17 1 2 1 3 1 4 4 5 4 6 4 7 7 8 7 9 7 10 10 11 10 12 10 13 12 27 13 26 14 15 16 18 16 20 16 26 17 22 17 24 17 27 18 19 20 21 22 23 24 25</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.016267296</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1425.052757899929</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-13.21632 11.92958 -1.28674 0.29897 -0.66780 -0.36883 4.23866 -4.36517 -0.12651</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.34452</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.41750</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">250.10</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1425.05275790</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.22280945</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01392649</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">-1424.81318941</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01675903</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.22280945</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.23956849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1424.81318941</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1424.81224521</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1424.81224521</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05898357</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1424.87122877</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.18152913</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
