<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="34">1 2 3 2 3 3 2 2 2 4 1 2 3 2 3 3 2 2 2 4 2 2 1 2 3 2 3 3 2 2 2 4 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.91507"
                        y3="-0.973465"
                        z3="1.398298"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.08357"
                        y3="-1.571519"
                        z3="1.144186"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.778897"
                        y3="-0.692423"
                        z3="0.168934"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.116839"
                        y3="-1.671213"
                        z3="-0.203167"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.949536"
                        y3="0.210618"
                        z3="0.533776"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.723092"
                        y3="-0.167501"
                        z3="-0.833387"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.614273"
                        y3="1.154256"
                        z3="1.000118"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-4.525467"
                        y3="0.451275"
                        z3="-0.37402"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.630197"
                        y3="-0.292903"
                        z3="1.24116"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.049497"
                        y3="-0.972517"
                        z3="-1.46634"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.445075"
                        y3="1.173667"
                        z3="-0.76864"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.00378"
                        y3="1.718825"
                        z3="-0.108927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.017049"
                        y3="1.533976"
                        z3="-0.735085"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.472116"
                        y3="0.986406"
                        z3="-1.551785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.192536"
                        y3="3.042576"
                        z3="-0.892334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.457838"
                        y3="1.057643"
                        z3="0.660044"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.22662"
                        y3="3.377417"
                        z3="-1.8545"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.298994"
                        y3="3.589383"
                        z3="-0.069919"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.268093"
                        y3="3.280489"
                        z3="-0.870141"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.280172"
                        y3="1.272571"
                        z3="1.640383"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.479466"
                        y3="-0.075875"
                        z3="1.749168"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.447041"
                        y3="-1.421949"
                        z3="2.158056"/>
                  <atom elementType="N"
                        id="a23"
                        x3="1.657071"
                        y3="0.434111"
                        z3="0.804375"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.843079"
                        y3="0.197136"
                        z3="1.784619"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.246277"
                        y3="-0.496922"
                        z3="-0.157157"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.104931"
                        y3="-0.106977"
                        z3="-1.178255"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.749741"
                        y3="-0.685381"
                        z3="0.098627"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.47281"
                        y3="-1.82867"
                        z3="-0.083806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.929134"
                        y3="-1.089613"
                        z3="1.109719"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.171624"
                        y3="-1.385672"
                        z3="-0.63754"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.261298"
                        y3="0.285553"
                        z3="0.008868"/>
                  <atom elementType="O"
                        id="a32"
                        x3="0.552606"
                        y3="-2.053329"
                        z3="0.695069"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.937944"
                        y3="-2.71871"
                        z3="-0.95392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.39947"
                        y3="-3.537463"
                        z3="-0.886866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C9H18N3O4">
                  <atomArray count="9 18 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</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">0.167000</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">0.833000</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">0.300000</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">982</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">AAA-H_tc_041_OptFreq</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">124</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">748</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1282.4699698044 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">2.000e-06</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-09</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">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">6.363e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.086 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">0.061 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.159 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-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</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">0.167000</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">0.833000</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">0.300000</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">982</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">AAA-H_tc_041_OptFreq</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">124</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">748</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1288.0957092687 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">2.000e-06</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-09</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">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">6.689e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.094 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">0.094 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.190 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.91506951"
                                 y3="-0.97346542"
                                 z3="1.39829838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.08357031"
                                 y3="-1.57151858"
                                 z3="1.14418593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.77889672"
                                 y3="-0.69242319"
                                 z3="0.16893385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.11683945"
                                 y3="-1.67121275"
                                 z3="-0.20316725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.94953576"
                                 y3="0.21061783"
                                 z3="0.5337762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.72309216"
                                 y3="-0.16750071"
                                 z3="-0.83338691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-3.61427343"
                                 y3="1.15425642"
                                 z3="1.00011827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-4.52546722"
                                 y3="0.45127547"
                                 z3="-0.37402015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-4.63019705"
                                 y3="-0.29290264"
                                 z3="1.24116006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.04949726"
                                 y3="-0.97251675"
                                 z3="-1.46633982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.44507541"
                                 y3="1.1736667"
                                 z3="-0.76864006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.00377963"
                                 y3="1.71882516"
                                 z3="-0.10892653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0170489"
                                 y3="1.53397591"
                                 z3="-0.73508463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.47211614"
                                 y3="0.98640581"
                                 z3="-1.55178548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.192536"
                                 y3="3.04257551"
                                 z3="-0.89233415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.45783824"
                                 y3="1.05764299"
                                 z3="0.66004431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.22662023"
                                 y3="3.37741731"
                                 z3="-1.85449994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.29899448"
                                 y3="3.58938331"
                                 z3="-0.06991929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.26809323"
                                 y3="3.28048901"
                                 z3="-0.87014117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.28017192"
                                 y3="1.27257115"
                                 z3="1.64038298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.47946641"
                                 y3="-0.07587478"
                                 z3="1.74916847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.44704111"
                                 y3="-1.42194902"
                                 z3="2.15805589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="1.65707135"
                                 y3="0.43411137"
                                 z3="0.80437506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.84307877"
                                 y3="0.19713614"
                                 z3="1.78461865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.2462771"
                                 y3="-0.49692206"
                                 z3="-0.15715664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.10493057"
                                 y3="-0.10697687"
                                 z3="-1.17825531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.74974089"
                                 y3="-0.68538133"
                                 z3="0.09862705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.47280991"
                                 y3="-1.82866958"
                                 z3="-0.08380641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.92913377"
                                 y3="-1.08961314"
                                 z3="1.10971918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.17162401"
                                 y3="-1.38567235"
                                 z3="-0.6375398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.26129771"
                                 y3="0.28555251"
                                 z3="0.00886756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.5526061"
                                 y3="-2.05332897"
                                 z3="0.69506896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.93794351"
                                 y3="-2.71871013"
                                 z3="-0.95392016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.39946965"
                                 y3="-3.53746333"
                                 z3="-0.88686612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="C9H18N3O4">
                           <atomArray count="9 18 3 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.11399999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <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="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 VeryTightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 10</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="N"
                              id="a1"
                              x3="-1.944199"
                              y3="-0.986921"
                              z3="1.394521"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.139577"
                              y3="-1.590428"
                              z3="1.151298"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.785016"
                              y3="-0.688888"
                              z3="0.167924"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.129686"
                              y3="-1.64887"
                              z3="-0.212492"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.940525"
                              y3="0.221299"
                              z3="0.534633"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.725357"
                              y3="-0.166317"
                              z3="-0.817929"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.606521"
                              y3="1.145221"
                              z3="1.0120"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.503448"
                              y3="0.477121"
                              z3="-0.36284"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.622072"
                              y3="-0.28127"
                              z3="1.223218"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.070539"
                              y3="-0.968758"
                              z3="-1.446309"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.441771"
                              y3="1.165364"
                              z3="-0.76456"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.989676"
                              y3="1.710651"
                              z3="-0.118117"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.019506"
                              y3="1.5113"
                              z3="-0.731856"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.463877"
                              y3="0.974872"
                              z3="-1.541702"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.1902"
                              y3="3.012356"
                              z3="-0.884059"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.477383"
                              y3="1.055329"
                              z3="0.652194"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.222775"
                              y3="3.346066"
                              z3="-1.835434"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.296943"
                              y3="3.553519"
                              z3="-0.07105"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.2543"
                              y3="3.249239"
                              z3="-0.861526"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.238183"
                              y3="1.272967"
                              z3="1.629342"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.516938"
                              y3="-0.11462"
                              z3="1.753838"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.491738"
                              y3="-1.426777"
                              z3="2.131225"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.679143"
                              y3="0.453282"
                              z3="0.787622"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.877332"
                              y3="0.232299"
                              z3="1.755154"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.250714"
                              y3="-0.483075"
                              z3="-0.164979"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.113499"
                              y3="-0.109571"
                              z3="-1.1790"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.743282"
                              y3="-0.678462"
                              z3="0.095646"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.491887"
                              y3="-1.810083"
                              z3="-0.07735"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.914124"
                              y3="-1.071874"
                              z3="1.100277"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.164024"
                              y3="-1.378005"
                              z3="-0.623945"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.25559"
                              y3="0.278215"
                              z3="0.003758"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.596459"
                              y3="-2.035043"
                              z3="0.708686"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.935913"
                              y3="-2.694461"
                              z3="-0.95431"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.408671"
                              y3="-3.501874"
                              z3="-0.884268"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.953498"
                              y3="-0.998048"
                              z3="1.398755"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.155717"
                              y3="-1.610469"
                              z3="1.156815"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.791853"
                              y3="-0.69075"
                              z3="0.172854"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.145084"
                              y3="-1.646392"
                              z3="-0.210571"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.939545"
                              y3="0.22776"
                              z3="0.543078"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.729838"
                              y3="-0.174048"
                              z3="-0.812251"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.598602"
                              y3="1.142299"
                              z3="1.033481"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.494737"
                              y3="0.499731"
                              z3="-0.354468"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.630529"
                              y3="-0.275773"
                              z3="1.221411"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.076849"
                              y3="-0.981491"
                              z3="-1.437207"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.445968"
                              y3="1.157556"
                              z3="-0.76858"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.993993"
                              y3="1.708342"
                              z3="-0.126534"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.023995"
                              y3="1.501535"
                              z3="-0.737892"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.459698"
                              y3="0.965815"
                              z3="-1.548228"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.186577"
                              y3="3.002765"
                              z3="-0.890709"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.479217"
                              y3="1.051282"
                              z3="0.645388"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.218728"
                              y3="3.335549"
                              z3="-1.845675"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.307325"
                              y3="3.544805"
                              z3="-0.082378"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.250254"
                              y3="3.240202"
                              z3="-0.859757"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.23527"
                              y3="1.263352"
                              z3="1.625012"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.51863"
                              y3="-0.128781"
                              z3="1.760079"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.508054"
                              y3="-1.432714"
                              z3="2.133592"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.692547"
                              y3="0.471387"
                              z3="0.776503"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.901008"
                              y3="0.26051"
                              z3="1.744362"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.263362"
                              y3="-0.472047"
                              z3="-0.169958"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.146655"
                              y3="-0.099678"
                              z3="-1.186945"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.749859"
                              y3="-0.682578"
                              z3="0.114006"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.495631"
                              y3="-1.79418"
                              z3="-0.087235"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.90149"
                              y3="-1.075952"
                              z3="1.12171"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.174869"
                              y3="-1.387026"
                              z3="-0.598231"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.273035"
                              y3="0.268854"
                              z3="0.028601"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.614409"
                              y3="-2.023923"
                              z3="0.713768"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.91855"
                              y3="-2.667555"
                              z3="-0.985849"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.392984"
                              y3="-3.476536"
                              z3="-0.917338"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.960646"
                              y3="-1.017405"
                              z3="1.401927"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.173318"
                              y3="-1.641259"
                              z3="1.1567"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.79953"
                              y3="-0.694374"
                              z3="0.180279"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.167253"
                              y3="-1.643462"
                              z3="-0.206195"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.932883"
                              y3="0.238256"
                              z3="0.559694"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.734726"
                              y3="-0.186914"
                              z3="-0.80601"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.577412"
                              y3="1.13619"
                              z3="1.070521"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.476056"
                              y3="0.538187"
                              z3="-0.336503"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.638773"
                              y3="-0.264995"
                              z3="1.222809"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.082313"
                              y3="-1.00182"
                              z3="-1.422451"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.450329"
                              y3="1.144555"
                              z3="-0.775568"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.99921"
                              y3="1.702287"
                              z3="-0.140067"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.028675"
                              y3="1.487975"
                              z3="-0.747189"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.455899"
                              y3="0.948686"
                              z3="-1.554985"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.181577"
                              y3="2.988933"
                              z3="-0.907227"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.478864"
                              y3="1.047923"
                              z3="0.637851"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.213185"
                              y3="3.31616"
                              z3="-1.868625"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.322392"
                              y3="3.534873"
                              z3="-0.107525"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.244544"
                              y3="3.228166"
                              z3="-0.864918"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.238318"
                              y3="1.250195"
                              z3="1.617466"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.512996"
                              y3="-0.154469"
                              z3="1.763626"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.520252"
                              y3="-1.445025"
                              z3="2.137371"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.70519"
                              y3="0.494564"
                              z3="0.767702"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.922336"
                              y3="0.294514"
                              z3="1.73608"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.2792"
                              y3="-0.45393"
                              z3="-0.172682"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.19186"
                              y3="-0.07737"
                              z3="-1.191155"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.755948"
                              y3="-0.687591"
                              z3="0.144345"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.497697"
                              y3="-1.768759"
                              z3="-0.103963"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.877357"
                              y3="-1.082942"
                              z3="1.155545"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.185714"
                              y3="-1.399376"
                              z3="-0.557999"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.296838"
                              y3="0.255073"
                              z3="0.070695"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.638274"
                              y3="-2.009443"
                              z3="0.717347"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.887574"
                              y3="-2.62234"
                              z3="-1.036181"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.361323"
                              y3="-3.43126"
                              z3="-0.971105"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.96071"
                              y3="-1.028175"
                              z3="1.401264"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.179218"
                              y3="-1.656695"
                              z3="1.150718"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.80289"
                              y3="-0.695953"
                              z3="0.184345"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.179563"
                              y3="-1.641196"
                              z3="-0.202988"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.926697"
                              y3="0.244964"
                              z3="0.571796"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.73777"
                              y3="-0.193498"
                              z3="-0.804209"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.560973"
                              y3="1.133524"
                              z3="1.091811"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.465502"
                              y3="0.560025"
                              z3="-0.321893"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.638971"
                              y3="-0.256778"
                              z3="1.229135"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.085497"
                              y3="-1.012379"
                              z3="-1.415581"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.452403"
                              y3="1.137781"
                              z3="-0.780377"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.001532"
                              y3="1.698545"
                              z3="-0.147769"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.030629"
                              y3="1.480364"
                              z3="-0.752078"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.454626"
                              y3="0.936272"
                              z3="-1.556332"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.180719"
                              y3="2.980385"
                              z3="-0.919793"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.475898"
                              y3="1.046641"
                              z3="0.635468"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.209398"
                              y3="3.302123"
                              z3="-1.884931"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.327215"
                              y3="3.530961"
                              z3="-0.125742"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.243455"
                              y3="3.219903"
                              z3="-0.873467"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.245588"
                              y3="1.244214"
                              z3="1.612889"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.505598"
                              y3="-0.168447"
                              z3="1.762045"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.51947"
                              y3="-1.45333"
                              z3="2.138782"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.70633"
                              y3="0.503089"
                              z3="0.768639"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.922698"
                              y3="0.304787"
                              z3="1.737522"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.285461"
                              y3="-0.444064"
                              z3="-0.17053"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.212022"
                              y3="-0.061892"
                              z3="-1.187979"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.757059"
                              y3="-0.68807"
                              z3="0.162342"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.498122"
                              y3="-1.755807"
                              z3="-0.114154"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.863784"
                              y3="-1.086704"
                              z3="1.173923"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.189497"
                              y3="-1.401509"
                              z3="-0.536807"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.30585"
                              y3="0.250652"
                              z3="0.096812"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.64758"
                              y3="-2.004572"
                              z3="0.713887"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.87345"
                              y3="-2.59675"
                              z3="-1.063708"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.345001"
                              y3="-3.404611"
                              z3="-1.00343"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.960031"
                              y3="-1.039579"
                              z3="1.398398"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.18423"
                              y3="-1.671255"
                              z3="1.139483"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.807855"
                              y3="-0.696331"
                              z3="0.188428"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.195113"
                              y3="-1.637007"
                              z3="-0.199601"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.920184"
                              y3="0.253468"
                              z3="0.587264"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.743638"
                              y3="-0.19917"
                              z3="-0.804048"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.541939"
                              y3="1.133092"
                              z3="1.113545"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.458159"
                              y3="0.582431"
                              z3="-0.301935"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.636149"
                              y3="-0.245557"
                              z3="1.242589"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.093574"
                              y3="-1.022156"
                              z3="-1.412131"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.45524"
                              y3="1.131552"
                              z3="-0.785534"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.003336"
                              y3="1.695059"
                              z3="-0.154508"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.032771"
                              y3="1.471136"
                              z3="-0.756895"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.452396"
                              y3="0.919843"
                              z3="-1.556341"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.182622"
                              y3="2.969382"
                              z3="-0.93495"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.47088"
                              y3="1.044324"
                              z3="0.63409"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.203676"
                              y3="3.284567"
                              z3="-1.903766"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.326951"
                              y3="3.527106"
                              z3="-0.146924"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.245675"
                              y3="3.207108"
                              z3="-0.886715"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.256264"
                              y3="1.237649"
                              z3="1.608113"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.497772"
                              y3="-0.183476"
                              z3="1.758689"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.515773"
                              y3="-1.464313"
                              z3="2.138389"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.704486"
                              y3="0.509389"
                              z3="0.772769"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.917202"
                              y3="0.310378"
                              z3="1.742257"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.291201"
                              y3="-0.433726"
                              z3="-0.16618"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.230847"
                              y3="-0.044116"
                              z3="-1.18163"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.757892"
                              y3="-0.685683"
                              z3="0.181808"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.4997"
                              y3="-1.743357"
                              z3="-0.125283"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.851147"
                              y3="-1.090085"
                              z3="1.192423"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.194538"
                              y3="-1.397811"
                              z3="-0.516167"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.312154"
                              y3="0.250513"
                              z3="0.126932"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.653741"
                              y3="-2.000779"
                              z3="0.704668"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.865957"
                              y3="-2.571281"
                              z3="-1.089698"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.334149"
                              y3="-3.377511"
                              z3="-1.037926"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.960989"
                              y3="-1.048049"
                              z3="1.394931"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.188971"
                              y3="-1.680668"
                              z3="1.128185"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.81402"
                              y3="-0.695376"
                              z3="0.191304"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.20998"
                              y3="-1.632162"
                              z3="-0.197343"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.916976"
                              y3="0.260902"
                              z3="0.600513"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.751442"
                              y3="-0.202153"
                              z3="-0.805166"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.528536"
                              y3="1.135195"
                              z3="1.128245"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.457729"
                              y3="0.597792"
                              z3="-0.284021"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.632854"
                              y3="-0.2354"
                              z3="1.257971"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.106089"
                              y3="-1.028014"
                              z3="-1.414175"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.458305"
                              y3="1.127675"
                              z3="-0.788201"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.003762"
                              y3="1.692802"
                              z3="-0.156367"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.03479"
                              y3="1.462504"
                              z3="-0.759937"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.448837"
                              y3="0.904245"
                              z3="-1.555509"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.186667"
                              y3="2.958762"
                              z3="-0.947119"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.466604"
                              y3="1.041214"
                              z3="0.633747"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.197623"
                              y3="3.269165"
                              z3="-1.918254"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.321607"
                              y3="3.523564"
                              z3="-0.163292"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.250558"
                              y3="3.192789"
                              z3="-0.899319"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.264639"
                              y3="1.231625"
                              z3="1.605235"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.494152"
                              y3="-0.194852"
                              z3="1.756171"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.51366"
                              y3="-1.474496"
                              z3="2.136187"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.702726"
                              y3="0.513321"
                              z3="0.7767"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.912683"
                              y3="0.313521"
                              z3="1.746576"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.296156"
                              y3="-0.425604"
                              z3="-0.162376"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.245188"
                              y3="-0.029982"
                              z3="-1.176015"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.759435"
                              y3="-0.681654"
                              z3="0.196534"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.502602"
                              y3="-1.734286"
                              z3="-0.134281"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.843542"
                              y3="-1.09217"
                              z3="1.205471"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.200764"
                              y3="-1.390414"
                              z3="-0.50196"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.315656"
                              y3="0.253911"
                              z3="0.151615"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.655474"
                              y3="-1.99709"
                              z3="0.692626"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.867921"
                              y3="-2.553993"
                              z3="-1.106068"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.333236"
                              y3="-3.358823"
                              z3="-1.062998"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.96489"
                              y3="-1.058654"
                              z3="1.39001"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.197305"
                              y3="-1.691465"
                              z3="1.112427"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.824929"
                              y3="-0.693266"
                              z3="0.195135"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.232383"
                              y3="-1.62476"
                              z3="-0.194331"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.915569"
                              y3="0.270836"
                              z3="0.61862"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.765426"
                              y3="-0.204976"
                              z3="-0.807369"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.51395"
                              y3="1.139731"
                              z3="1.145361"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.46259"
                              y3="0.615422"
                              z3="-0.259055"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.628846"
                              y3="-0.221622"
                              z3="1.281773"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.130137"
                              y3="-1.034089"
                              z3="-1.422186"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.463213"
                              y3="1.123073"
                              z3="-0.789026"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.002781"
                              y3="1.689613"
                              z3="-0.153424"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.037861"
                              y3="1.448973"
                              z3="-0.762888"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.441691"
                              y3="0.879887"
                              z3="-1.553322"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.194599"
                              y3="2.941855"
                              z3="-0.963803"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.46166"
                              y3="1.035986"
                              z3="0.634162"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.187911"
                              y3="3.246019"
                              z3="-1.937579"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.309388"
                              y3="3.517756"
                              z3="-0.185284"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.260169"
                              y3="3.168606"
                              z3="-0.918367"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.273957"
                              y3="1.222765"
                              z3="1.602969"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.492966"
                              y3="-0.209434"
                              z3="1.753839"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.51349"
                              y3="-1.488928"
                              z3="2.132038"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.701926"
                              y3="0.519211"
                              z3="0.781697"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.910142"
                              y3="0.31975"
                              z3="1.751948"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.304339"
                              y3="-0.413798"
                              z3="-0.157583"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.26641"
                              y3="-0.009986"
                              z3="-1.168618"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.762893"
                              y3="-0.675085"
                              z3="0.216193"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.508037"
                              y3="-1.721115"
                              z3="-0.147738"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.834752"
                              y3="-1.095238"
                              z3="1.222094"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.211573"
                              y3="-1.377706"
                              z3="-0.483819"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.320634"
                              y3="0.26019"
                              z3="0.186463"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.655009"
                              y3="-1.989539"
                              z3="0.671026"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.877052"
                              y3="-2.531632"
                              z3="-1.125905"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.33864"
                              y3="-3.334579"
                              z3="-1.095844"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.971605"
                              y3="-1.068114"
                              z3="1.385755"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.208237"
                              y3="-1.700724"
                              z3="1.097635"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.83867"
                              y3="-0.690956"
                              z3="0.199557"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.25697"
                              y3="-1.617459"
                              z3="-0.190286"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.91772"
                              y3="0.279935"
                              z3="0.636901"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.783329"
                              y3="-0.207243"
                              z3="-0.809793"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.504054"
                              y3="1.144895"
                              z3="1.160732"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.472337"
                              y3="0.62994"
                              z3="-0.233809"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.626777"
                              y3="-0.20885"
                              z3="1.307293"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.162603"
                              y3="-1.038727"
                              z3="-1.435759"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.46879"
                              y3="1.118242"
                              z3="-0.785893"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.999674"
                              y3="1.685171"
                              z3="-0.143333"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.041206"
                              y3="1.432459"
                              z3="-0.764257"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.431841"
                              y3="0.850154"
                              z3="-1.54912"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.205245"
                              y3="2.920882"
                              z3="-0.982071"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.458218"
                              y3="1.030003"
                              z3="0.636026"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.176268"
                              y3="3.217906"
                              z3="-1.958405"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.292004"
                              y3="3.510317"
                              z3="-0.209343"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.272986"
                              y3="3.138056"
                              z3="-0.940746"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.280468"
                              y3="1.213321"
                              z3="1.603052"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.495119"
                              y3="-0.222746"
                              z3="1.752571"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.516329"
                              y3="-1.502656"
                              z3="2.128145"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.703848"
                              y3="0.527133"
                              z3="0.786582"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.913179"
                              y3="0.330206"
                              z3="1.757033"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.315093"
                              y3="-0.399603"
                              z3="-0.153142"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.29243"
                              y3="0.01347"
                              z3="-1.161022"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.767875"
                              y3="-0.668341"
                              z3="0.237302"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.514704"
                              y3="-1.704509"
                              z3="-0.164569"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.825545"
                              y3="-1.099901"
                              z3="1.239278"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.224589"
                              y3="-1.363845"
                              z3="-0.464595"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.327681"
                              y3="0.266124"
                              z3="0.225412"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.652293"
                              y3="-1.977657"
                              z3="0.642468"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.890361"
                              y3="-2.506104"
                              z3="-1.14771"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.348198"
                              y3="-3.306978"
                              z3="-1.132277"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.978251"
                              y3="-1.071201"
                              z3="1.384587"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.217223"
                              y3="-1.703598"
                              z3="1.090749"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.85031"
                              y3="-0.689645"
                              z3="0.203362"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.273707"
                              y3="-1.614206"
                              z3="-0.185543"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.924087"
                              y3="0.28379"
                              z3="0.648016"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.799312"
                              y3="-0.208108"
                              z3="-0.8116"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.505168"
                              y3="1.148506"
                              z3="1.168008"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.484621"
                              y3="0.634022"
                              z3="-0.218777"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.628875"
                              y3="-0.203177"
                              z3="1.324258"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.193544"
                              y3="-1.039534"
                              z3="-1.451686"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.472825"
                              y3="1.114692"
                              z3="-0.778316"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.994708"
                              y3="1.680187"
                              z3="-0.12711"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.043374"
                              y3="1.418417"
                              z3="-0.762643"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.422621"
                              y3="0.824427"
                              z3="-1.543161"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.215259"
                              y3="2.902606"
                              z3="-0.995947"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.458067"
                              y3="1.025721"
                              z3="0.63966"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.166823"
                              y3="3.193274"
                              z3="-1.973945"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.274752"
                              y3="3.503993"
                              z3="-0.227797"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.284917"
                              y3="3.11117"
                              z3="-0.959707"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.281059"
                              y3="1.207547"
                              z3="1.606564"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.499452"
                              y3="-0.227484"
                              z3="1.752378"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.520309"
                              y3="-1.507939"
                              z3="2.127668"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.708123"
                              y3="0.534012"
                              z3="0.790406"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.92123"
                              y3="0.340864"
                              z3="1.76072"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.32496"
                              y3="-0.387697"
                              z3="-0.150483"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.31475"
                              y3="0.033347"
                              z3="-1.15544"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.772738"
                              y3="-0.664433"
                              z3="0.252732"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.520085"
                              y3="-1.689673"
                              z3="-0.180194"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.81872"
                              y3="-1.105759"
                              z3="1.251058"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.235086"
                              y3="-1.354235"
                              z3="-0.451058"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.335063"
                              y3="0.26863"
                              z3="0.255706"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.647545"
                              y3="-1.965224"
                              z3="0.614878"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.903106"
                              y3="-2.48519"
                              z3="-1.1656"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.35806"
                              y3="-3.2843"
                              z3="-1.162132"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.981781"
                              y3="-1.066473"
                              z3="1.387136"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.220659"
                              y3="-1.699103"
                              z3="1.094398"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.855771"
                              y3="-0.690086"
                              z3="0.205598"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.276726"
                              y3="-1.616728"
                              z3="-0.180942"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.932515"
                              y3="0.280901"
                              z3="0.648573"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.80821"
                              y3="-0.207688"
                              z3="-0.812371"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.516863"
                              y3="1.14911"
                              z3="1.165328"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.49516"
                              y3="0.626211"
                              z3="-0.218806"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.634682"
                              y3="-0.206646"
                              z3="1.327153"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.213048"
                              y3="-1.0366"
                              z3="-1.465159"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.474006"
                              y3="1.11321"
                              z3="-0.768834"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.98948"
                              y3="1.675826"
                              z3="-0.110007"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.043654"
                              y3="1.411366"
                              z3="-0.758768"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.417188"
                              y3="0.810888"
                              z3="-1.537541"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.221154"
                              y3="2.893083"
                              z3="-1.001494"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.461133"
                              y3="1.024615"
                              z3="0.643837"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.162859"
                              y3="3.179846"
                              z3="-1.97988"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.263719"
                              y3="3.501186"
                              z3="-0.235369"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.291861"
                              y3="3.097057"
                              z3="-0.969782"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.275991"
                              y3="1.207519"
                              z3="1.612079"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.503283"
                              y3="-0.221342"
                              z3="1.75249"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.522814"
                              y3="-1.501773"
                              z3="2.131848"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.713149"
                              y3="0.537421"
                              z3="0.792386"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.930789"
                              y3="0.347455"
                              z3="1.762271"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.33089"
                              y3="-0.381834"
                              z3="-0.150153"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.326957"
                              y3="0.0439"
                              z3="-1.153322"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.775914"
                              y3="-0.664985"
                              z3="0.258525"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.522127"
                              y3="-1.681219"
                              z3="-0.190081"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.815797"
                              y3="-1.11175"
                              z3="1.2547"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.23973"
                              y3="-1.352256"
                              z3="-0.446738"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.340902"
                              y3="0.266443"
                              z3="0.269181"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.642328"
                              y3="-1.956607"
                              z3="0.596962"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.910049"
                              y3="-2.474622"
                              z3="-1.175359"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.363179"
                              y3="-3.272526"
                              z3="-1.178249"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.977387"
                              y3="-1.052257"
                              z3="1.396179"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.213092"
                              y3="-1.685065"
                              z3="1.112238"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.852985"
                              y3="-0.696622"
                              z3="0.209329"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.2621"
                              y3="-1.631538"
                              z3="-0.169797"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.942679"
                              y3="0.265473"
                              z3="0.640284"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.811096"
                              y3="-0.210338"
                              z3="-0.812466"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.540361"
                              y3="1.143152"
                              z3="1.151539"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.505096"
                              y3="0.597197"
                              z3="-0.232494"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.64208"
                              y3="-0.224869"
                              z3="1.319713"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.226447"
                              y3="-1.03319"
                              z3="-1.481642"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.471257"
                              y3="1.109055"
                              z3="-0.754998"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.98123"
                              y3="1.66645"
                              z3="-0.08746"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.041022"
                              y3="1.406528"
                              z3="-0.7525"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.415624"
                              y3="0.799826"
                              z3="-1.529041"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.22466"
                              y3="2.886156"
                              z3="-1.00732"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.469534"
                              y3="1.029434"
                              z3="0.650491"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.162712"
                              y3="3.165661"
                              z3="-1.986462"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.25712"
                              y3="3.500489"
                              z3="-0.244241"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.295664"
                              y3="3.08949"
                              z3="-0.980894"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.2640"
                              y3="1.216598"
                              z3="1.620597"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.502377"
                              y3="-0.200515"
                              z3="1.751093"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.516578"
                              y3="-1.480073"
                              z3="2.146565"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.722772"
                              y3="0.544533"
                              z3="0.795945"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.945339"
                              y3="0.357331"
                              z3="1.765178"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.336794"
                              y3="-0.374705"
                              z3="-0.149126"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.344375"
                              y3="0.058031"
                              z3="-1.149335"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.775867"
                              y3="-0.676416"
                              z3="0.267204"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.515647"
                              y3="-1.665688"
                              z3="-0.202435"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.803907"
                              y3="-1.130258"
                              z3="1.260578"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.236471"
                              y3="-1.364255"
                              z3="-0.43966"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.351474"
                              y3="0.248341"
                              z3="0.287525"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.636191"
                              y3="-1.942093"
                              z3="0.584795"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.891664"
                              y3="-2.450301"
                              z3="-1.198967"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.335567"
                              y3="-3.24176"
                              z3="-1.210805"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.977424"
                              y3="-1.051888"
                              z3="1.396985"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.213167"
                              y3="-1.684838"
                              z3="1.113325"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.852736"
                              y3="-0.696705"
                              z3="0.20977"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.261458"
                              y3="-1.631842"
                              z3="-0.169244"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.942967"
                              y3="0.265149"
                              z3="0.639893"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.810757"
                              y3="-0.210468"
                              z3="-0.811894"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.541268"
                              y3="1.143534"
                              z3="1.150399"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.505444"
                              y3="0.595773"
                              z3="-0.233271"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.642203"
                              y3="-0.225033"
                              z3="1.319605"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.225885"
                              y3="-1.033438"
                              z3="-1.48074"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.471157"
                              y3="1.109003"
                              z3="-0.754914"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.981174"
                              y3="1.666597"
                              z3="-0.087575"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.0409"
                              y3="1.406492"
                              z3="-0.752541"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.415708"
                              y3="0.799734"
                              z3="-1.52906"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.224755"
                              y3="2.886095"
                              z3="-1.007515"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.469659"
                              y3="1.029463"
                              z3="0.650503"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.162582"
                              y3="3.165478"
                              z3="-1.986709"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.257068"
                              y3="3.50052"
                              z3="-0.244537"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.295753"
                              y3="3.089458"
                              z3="-0.981097"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.263886"
                              y3="1.216615"
                              z3="1.620608"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.502375"
                              y3="-0.200095"
                              z3="1.751744"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.516778"
                              y3="-1.479491"
                              z3="2.147376"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.722879"
                              y3="0.544534"
                              z3="0.796016"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.945374"
                              y3="0.357284"
                              z3="1.765253"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.336936"
                              y3="-0.374638"
                              z3="-0.149102"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.344785"
                              y3="0.058301"
                              z3="-1.14922"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.775846"
                              y3="-0.676746"
                              z3="0.267496"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.51563"
                              y3="-1.665489"
                              z3="-0.202878"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.803532"
                              y3="-1.130943"
                              z3="1.260714"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.236513"
                              y3="-1.364408"
                              z3="-0.439502"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.351616"
                              y3="0.247904"
                              z3="0.288309"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.636795"
                              y3="-1.942507"
                              z3="0.584826"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.89078"
                              y3="-2.449105"
                              z3="-1.20055"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.334598"
                              y3="-3.240499"
                              z3="-1.212861"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.977169"
                              y3="-1.051848"
                              z3="1.396823"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.21293"
                              y3="-1.684822"
                              z3="1.11318"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.85259"
                              y3="-0.696765"
                              z3="0.209672"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.261433"
                              y3="-1.631892"
                              z3="-0.169235"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.942693"
                              y3="0.265206"
                              z3="0.63989"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.81067"
                              y3="-0.210598"
                              z3="-0.812147"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.540887"
                              y3="1.143476"
                              z3="1.150506"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.505135"
                              y3="0.596007"
                              z3="-0.233231"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-4.641996"
                              y3="-0.22496"
                              z3="1.319544"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.225836"
                              y3="-1.033546"
                              z3="-1.481044"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-1.471101"
                              y3="1.10888"
                              z3="-0.755059"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.981193"
                              y3="1.666371"
                              z3="-0.087695"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.040879"
                              y3="1.4066"
                              z3="-0.752595"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.415954"
                              y3="0.800107"
                              z3="-1.529192"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.224418"
                              y3="2.886304"
                              z3="-1.007377"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.469642"
                              y3="1.029484"
                              z3="0.650437"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.162976"
                              y3="3.165703"
                              z3="-1.986544"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.257569"
                              y3="3.500514"
                              z3="-0.244332"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.295364"
                              y3="3.089938"
                              z3="-0.980925"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.26401"
                              y3="1.216597"
                              z3="1.62047"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.502059"
                              y3="-0.200011"
                              z3="1.751419"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-2.516452"
                              y3="-1.479361"
                              z3="2.147314"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.722854"
                              y3="0.544537"
                              z3="0.796008"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.945205"
                              y3="0.357062"
                              z3="1.765238"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.336914"
                              y3="-0.374709"
                              z3="-0.149081"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.344695"
                              y3="0.058203"
                              z3="-1.149209"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.775813"
                              y3="-0.676883"
                              z3="0.26749"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.515574"
                              y3="-1.665542"
                              z3="-0.20267"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.8035"
                              y3="-1.131003"
                              z3="1.260742"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.236403"
                              y3="-1.364635"
                              z3="-0.439471"/>
                        <atom elementType="H"
                              id="a31"
                              x3="4.351658"
                              y3="0.247724"
                              z3="0.288214"/>
                        <atom elementType="O"
                              id="a32"
                              x3="0.636738"
                              y3="-1.942388"
                              z3="0.585104"/>
                        <atom elementType="O"
                              id="a33"
                              x3="1.890569"
                              y3="-2.449337"
                              z3="-1.200258"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.334208"
                              y3="-3.240613"
                              z3="-1.212378"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.413662013681</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418085784419</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418235216720</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418327571759</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418350392120</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418363984759</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418370927337</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418378681674</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418385799191</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418392024060</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418397576808</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418405151611</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418405128091</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418405164238</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.579133 0.001153 -0.059378 0.048178 0.020593 -0.370538 0.022428 0.042537 0.031412 0.109980 0.316955 -0.014066 -0.109067 0.033526 0.031069 -0.339742 0.031492 0.027430 0.030318 0.061221 0.012093 0.045519 0.332742 0.011432 -0.119376 0.046813 0.032525 -0.387686 0.025224 0.032466 0.030028 0.098570 0.394650 -0.049633</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">7.0934 0.7549 6.0092 0.8365 6.2665 5.8438 0.9065 0.8610 0.8816 8.3252 7.1850 0.8173 5.9169 0.8725 6.2746 5.8406 0.8736 0.8897 0.8914 8.4130 0.7599 0.7720 7.1300 0.8150 5.9555 0.8806 6.2691 5.6303 0.8950 0.8747 0.8789 8.4057 8.2340 0.7459</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">-0.0934 0.2451 -0.0092 0.1635 -0.2665 0.1562 0.0935 0.1390 0.1184 -0.3252 -0.1850 0.1827 0.0831 0.1275 -0.2746 0.1594 0.1264 0.1103 0.1086 -0.4130 0.2401 0.2280 -0.1300 0.1850 0.0445 0.1194 -0.2691 0.3697 0.1050 0.1253 0.1211 -0.4057 -0.2340 0.2541</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">3.5571 1.0407 3.8578 0.9996 3.9380 4.2823 1.0073 0.9981 1.0011 2.1737 3.2245 1.0252 3.8082 1.0131 3.9359 4.3021 0.9998 1.0057 1.0050 2.0754 1.0382 0.9738 3.1694 1.0200 3.8791 1.0056 3.9329 4.2232 0.9997 1.0076 1.0010 2.0738 2.2942 1.0064</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">3.5571 1.0407 3.8578 0.9996 3.9380 4.2823 1.0073 0.9981 1.0011 2.1737 3.2245 1.0252 3.8082 1.0131 3.9359 4.3021 0.9998 1.0057 1.0050 2.0754 1.0382 0.9738 3.1694 1.0200 3.8791 1.0056 3.9329 4.2232 0.9997 1.0076 1.0010 2.0738 2.2942 1.0064</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 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="35">0.8756 0.8560 0.8783 0.9366 0.1150 0.9815 0.9950 0.9372 0.9640 0.9825 0.9771 2.0207 1.2494 0.9609 0.9008 0.9817 0.9754 0.9107 0.9867 0.9721 0.9790 1.9117 1.3046 0.1083 0.9402 0.9367 0.9683 0.9813 0.9319 0.9731 0.9792 0.9851 1.8594 1.3362 0.9377</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="35">0 1 0 2 0 20 0 21 1 31 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 19 20 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33</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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">-0.093386 0.245121 -0.009218 0.163529 -0.266451 0.156219 0.093469 0.139050 0.118407 -0.325230 -0.184970 0.182672 0.083055 0.127453 -0.274559 0.159389 0.126437 0.110284 0.108553 -0.413040 0.240142 0.227960 -0.130011 0.185006 0.044464 0.119363 -0.269122 0.369682 0.104958 0.125341 0.121116 -0.405730 -0.234012 0.254062</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="96">67.72 85.38 95.21 120.01 157.01 159.03 175.89 195.15 206.85 255.21 282.55 295.40 299.20 335.99 344.73 381.90 384.73 390.01 395.90 401.68 430.01 456.90 531.44 543.64 557.41 615.11 620.74 667.12 722.01 753.93 773.91 789.40 802.48 812.61 852.55 864.34 869.85 930.71 953.89 990.44 1026.66 1041.51 1078.78 1095.39 1114.36 1129.52 1140.49 1156.69 1185.27 1201.80 1238.79 1242.42 1297.88 1311.43 1332.52 1356.82 1367.65 1385.10 1405.50 1421.81 1436.63 1453.13 1458.96 1461.68 1500.62 1508.06 1510.55 1514.40 1516.53 1523.64 1525.19 1565.74 1597.03 1636.28 1674.31 1699.36 1730.89 1743.35 2970.91 2978.28 2980.06 2982.28 3024.67 3029.53 3034.89 3052.21 3055.61 3058.78 3063.07 3065.96 3078.90 3081.17 3407.30 3445.21 3486.55 3607.85</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="96">0.000823 0.000153 0.003542 0.004473 0.000758 0.004206 0.002812 0.001931 0.008175 0.000661 0.000484 0.004738 0.001895 0.000972 0.001864 0.000886 0.005772 0.000053 0.000458 0.002624 0.001345 0.001601 0.000429 0.000137 0.004681 0.001529 0.000902 0.002104 0.002797 0.006915 0.002752 0.007818 0.000610 0.001236 0.002182 0.000994 0.005864 0.000790 0.000045 0.000620 0.000173 0.000223 0.000361 0.000919 0.001215 0.000190 0.000897 0.003764 0.002621 0.006603 0.000207 0.006164 0.000949 0.002575 0.001535 0.000300 0.001404 0.000635 0.000481 0.002280 0.001424 0.001645 0.001455 0.000438 0.001200 0.000475 0.000539 0.000478 0.000953 0.000410 0.000669 0.006403 0.002875 0.009350 0.010761 0.005033 0.019180 0.002389 0.000081 0.006542 0.000069 0.000128 0.013227 0.000075 0.000778 0.000083 0.000008 0.000096 0.000032 0.000107 0.000118 0.000064 0.001857 0.000724 0.000596 0.002291</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="96">-0.002527 0.002802 0.028437 -0.005573 0.007136 0.008431 -0.057123 -0.009246 -0.013898 0.053683 -0.017912 0.035642 -0.018634 0.017334 -0.010487 0.036709 -0.052998 -0.007078 -0.051279 0.006758 -0.011699 0.011217 -0.040752 0.012014 -0.079117 -0.026429 -0.034881 -0.010507 -0.012931 -0.019576 -0.005627 -0.019576 0.008314 0.034880 0.043965 -0.039850 0.005534 0.002410 -0.043117 -0.007614 0.030036 0.003393 -0.012828 0.039904 -0.010341 -0.015997 -0.024713 0.004437 -0.072549 -0.003273 0.022319 -0.003996 -0.006029 -0.000727 -0.009069 -0.017100 0.009116 -0.042329 -0.028646 0.003411 0.000951 -0.036621 -0.001586 0.004732 0.015490 0.036593 -0.003391 0.020321 -0.002166 -0.000593 0.010508 0.005078 0.062233 -0.021099 -0.019049 0.022695 0.031494 0.004743 -0.028237 0.005948 0.008318 0.017227 -0.038330 0.018390 -0.030353 0.042173 -0.009853 0.071357 -0.016701 0.039303 -0.002542 0.049398 0.017463 -0.038165 0.056143 -0.056649 -0.014839 0.004795 -0.019139 0.024619 -0.011559 0.022271 0.009712 -0.045594 0.002992 0.011787 0.027143 -0.010866 -0.069271 -0.024479 -0.021600 -0.003978 0.020616 -0.018698 -0.004479 0.003235 0.003824 0.014226 -0.019687 -0.005440 -0.001226 0.002230 0.012901 0.010999 -0.009696 -0.002753 0.014001 0.007771 -0.010241 -0.024711 -0.006534 0.016290 -0.000605 -0.028565 0.019973 0.005958 0.010139 0.007186 0.010165 -0.007643 -0.027111 -0.052291 -0.031881 -0.003628 0.049496 0.012438 -0.004046 -0.017421 0.068756 0.039651 0.007401 0.012289 -0.001044 0.013218 -0.063397 -0.044391 0.025155 0.017678 0.001958 0.034484 -0.036929 -0.004705 0.029965 -0.025234 0.000148 0.016894 -0.000875 -0.003671 0.014600 -0.031700 0.013641 -0.020744 0.014266 -0.001010 0.010571 -0.018598 -0.004817 0.022724 -0.040369 -0.011589 0.033523 -0.000264 0.017325 -0.026576 0.030612 0.001412 -0.034798 -0.000730 -0.015610 0.015013 -0.013085 -0.006413 -0.010091 -0.023274 0.023584 0.004946 -0.015701 -0.014284 -0.000749 -0.022956 -0.003327 -0.004338 0.005496 0.020720 0.029867 0.007532 0.002057 -0.004203 0.018086 -0.008068 -0.000981 0.003800 0.025569 -0.023819 -0.076347 -0.002654 -0.021707 0.014389 -0.046865 0.085214 -0.023170 -0.039389 -0.092057 -0.021776 0.042570 -0.058047 -0.020547 0.035230 0.082935 -0.072236 -0.084168 -0.043523 -0.009001 0.020335 0.006820 0.004570 -0.003657 -0.044237 -0.066405 -0.013233 -0.000511 0.008253 -0.000589 0.008888 -0.000387 0.006993 -0.108683 0.033192 0.017699 -0.007443 -0.004139 -0.001666 -0.026702 -0.006833 0.004283 -0.006090 -0.000080 0.006767 -0.001151 -0.001659 0.001884 -0.001268 0.005764 -0.007842 -0.003422 0.001879 0.004097 0.009286 -0.000180 0.004594 -0.009791 0.001037 0.004618 0.002634 -0.006303 -0.004218 0.028443 0.016834 -0.027646 0.011972 -0.006777 0.023116 0.014018 -0.015565 -0.012554 0.011049 0.045624 0.009345</matrix>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="96">18.32 39.79 53.06 84.04 105.78 123.13 152.07 160.70 170.80 217.54 231.72 237.14 248.71 262.79 271.13 280.94 322.95 332.63 343.22 372.93 386.30 420.89 453.87 526.85 545.09 589.80 601.20 642.16 670.31 695.55 716.60 762.23 794.08 802.60 823.70 843.90 867.30 927.07 946.23 983.78 991.46 1014.27 1076.19 1087.80 1105.60 1126.89 1129.70 1149.52 1194.79 1201.65 1226.35 1233.47 1299.62 1305.41 1318.82 1339.27 1362.47 1379.55 1394.22 1420.50 1425.43 1445.20 1449.45 1458.37 1494.07 1498.90 1502.30 1505.20 1508.03 1516.08 1518.85 1558.09 1561.83 1647.84 1675.22 1737.08 1806.19 1817.33 3071.21 3076.89 3076.91 3132.77 3139.77 3153.50 3157.90 3159.23 3166.63 3170.41 3183.42 3184.75 3216.70 3323.28 3540.44 3595.28 3642.69 3797.96</array>
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               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                             dictRef="cc:displacement"
                             rows="96">0.071120 -0.015064 0.075076 -0.001992 -0.014781 0.005586 -0.027895 0.027463 -0.035616 -0.092266 0.016869 -0.027777 -0.042393 0.083952 0.002094 0.000636 0.021921 0.018574 -0.043114 0.012129 -0.010264 0.052537 0.043678 0.011528 0.079011 0.021297 0.021875 -0.010139 -0.002164 -0.032348 0.004232 0.006730 -0.008993 0.006035 -0.007670 0.002762 -0.003537 -0.026223 0.016447 -0.009155 -0.018070 0.028052 -0.010079 -0.021755 0.047266 -0.030872 -0.037589 0.032076 -0.005760 0.039755 -0.002739 -0.022784 0.035176 -0.001428 0.030749 0.004064 -0.014380 -0.062397 -0.020670 0.020629 0.023854 0.014049 0.013122 -0.006037 0.032389 -0.010350 -0.015770 -0.031628 -0.039631 -0.011760 0.016406 0.001746 -0.051260 0.005859 0.024177 -0.028641 0.019683 -0.034267 0.086855 -0.050921 0.029169 0.006991 0.057474 -0.018241 0.025981 -0.006422 0.009867 0.073984 -0.022401 0.039661 0.007490 0.078783 0.008035 -0.014947 0.031381 -0.043149 0.014183 -0.005191 0.012167 -0.022583 0.008964 -0.004897 0.041992 0.040960 0.017408 0.026076 -0.017173 -0.010941 0.001858 -0.021462 0.012059 0.001888 -0.014369 0.011394 -0.007598 -0.009025 0.011726 -0.016116 0.018059 0.004788 -0.002995 0.009532 -0.001310 0.017672 -0.004102 -0.014850 -0.008184 -0.004690 0.014531 0.023732 0.007219 -0.016257 -0.003180 -0.028532 0.023696 0.024823 0.016370 0.013738 -0.036829 -0.012599 0.016724 0.024785 0.017458 0.014646 -0.052041 -0.009781 0.007215 0.016022 -0.078282 -0.066027 -0.005337 0.006789 0.013028 0.003057 0.013721 0.017455 -0.033768 -0.005567 -0.001452 -0.005914 0.020654 0.000354 -0.025345 0.030361 0.009258 -0.010149 -0.008714 0.001478 -0.004809 0.028214 -0.011331 0.024850 -0.019236 0.003606 0.004592 -0.019359 -0.003330 -0.011153 0.028487 0.013415 0.027840 0.003984 0.007362 0.028157 -0.020478 -0.003297 0.018860 -0.036860 -0.018716 0.048146 -0.002856 0.024309 -0.017071 0.033553 -0.011714 0.004270 -0.017485 -0.017394 -0.000783 -0.018494 -0.005432 -0.007531 0.001869 0.020292 0.039139 0.003614 0.003837 0.002126 -0.011291 0.018369 0.014439 0.008142 0.015547 -0.026620 0.019296 -0.049479 -0.029449 -0.074885 0.005577 0.035890 -0.026500 -0.023649 0.100426 0.028958 -0.048581 -0.056267 0.022662 0.028511 -0.095609 0.050721 0.095896 0.032320 0.049215 0.001446 0.001304 0.003362 0.005366 -0.006391 0.001563 -0.007746 -0.000813 -0.009230 0.000263 0.002754 0.001837 0.003909 0.004584 0.003479 -0.002797 0.007809 -0.000946 -0.006411 0.009493 0.008198 -0.000894 -0.002635 -0.005448 0.007984 0.002175 0.003163 0.003565 -0.007128 0.000856 -0.005311 -0.001608 -0.004526 -0.002152 -0.009367 0.001078 0.004226 0.065716 0.047513 0.007399 0.061829 -0.037141 -0.014410 -0.032141 -0.016118 0.028058 -0.013268 0.004766 -0.022651 -0.011988 0.015418 0.012871 -0.012546 -0.041482 -0.013991</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.977203"
                        y3="-1.051907"
                        z3="1.396785"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.212894"
                        y3="-1.68479"
                        z3="1.113086"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.852637"
                        y3="-0.696785"
                        z3="0.20965"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.261467"
                        y3="-1.631907"
                        z3="-0.169284"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.942745"
                        y3="0.265161"
                        z3="0.639905"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.810701"
                        y3="-0.210579"
                        z3="-0.812113"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.54093"
                        y3="1.143338"
                        z3="1.150679"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-4.505103"
                        y3="0.596114"
                        z3="-0.233211"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.642117"
                        y3="-0.225069"
                        z3="1.319442"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.225853"
                        y3="-1.033503"
                        z3="-1.481029"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.471114"
                        y3="1.108885"
                        z3="-0.754966"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.981226"
                        y3="1.666436"
                        z3="-0.087668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.040904"
                        y3="1.406582"
                        z3="-0.752533"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.415878"
                        y3="0.800021"
                        z3="-1.529107"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.22447"
                        y3="2.886254"
                        z3="-1.007422"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.469697"
                        y3="1.029554"
                        z3="0.650492"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.162949"
                        y3="3.165619"
                        z3="-1.986589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.257442"
                        y3="3.500542"
                        z3="-0.244392"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.295431"
                        y3="3.089818"
                        z3="-0.981025"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.263864"
                        y3="1.216758"
                        z3="1.620569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.502191"
                        y3="-0.200067"
                        z3="1.751479"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.516461"
                        y3="-1.479532"
                        z3="2.147232"/>
                  <atom elementType="N"
                        id="a23"
                        x3="1.722926"
                        y3="0.544617"
                        z3="0.795996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.945355"
                        y3="0.357208"
                        z3="1.76522"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.336913"
                        y3="-0.374657"
                        z3="-0.149093"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.344764"
                        y3="0.058256"
                        z3="-1.149222"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.775799"
                        y3="-0.676902"
                        z3="0.267484"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.515511"
                        y3="-1.665448"
                        z3="-0.202726"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.803464"
                        y3="-1.131013"
                        z3="1.260741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.236356"
                        y3="-1.364684"
                        z3="-0.439469"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.351686"
                        y3="0.247678"
                        z3="0.288195"/>
                  <atom elementType="O"
                        id="a32"
                        x3="0.636588"
                        y3="-1.942228"
                        z3="0.584975"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.890609"
                        y3="-2.449332"
                        z3="-1.200194"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.334285"
                        y3="-3.240634"
                        z3="-1.212276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C9H18N3O4">
                  <atomArray count="9 18 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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">-819.34788815</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1282.46996980</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2101.81785795</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-3645.93207379</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1544.11421584</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1634.61291688</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">815.26502873</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00500801</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">62.000007110717</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">62.000007110717</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">124.000014221434</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-71.641997358270</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-5.226595402227</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-76.868592760497</scalar>
                  </list>
               </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">232.26</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-819.10507408</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10412987</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10412987</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05718679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-819.16131666</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.25234536</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">232.26</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-819.10637476</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10543056</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="748"
                            units="nonsi:electronvolt">-527.9557 -526.5785 -526.1925 -526.1308 -399.4403 -396.6950 -396.6554 -287.1427 -286.5259 -286.4065 -285.7516 -284.9022 -284.6945 -283.7826 -282.9432 -282.8323 -37.8488 -36.4993 -36.0733 -35.3088 -34.9578 -32.9800 -32.9262 -29.3630 -28.6472 -28.1320 -25.9515 -25.5434 -25.0151 -23.9371 -23.8438 -23.1589 -22.9985 -22.7677 -21.4459 -21.2189 -21.0740 -20.5775 -20.1658 -19.8999 -19.6706 -19.6128 -18.9970 -18.6880 -18.5234 -18.1791 -17.9861 -17.8045 -17.6140 -17.4088 -17.1287 -16.9653 -16.7931 -16.7422 -16.6686 -16.2555 -15.6856 -14.7357 -14.4216 -14.2547 -13.9187 -13.6778 -2.0666 -1.6084 -1.4002 -1.1797 -0.1892 -0.0748 0.3020 0.4480 0.5288 0.8638 1.1414 1.3861 1.4521 1.6033 1.8224 2.0377 2.1403 2.2662 2.4241 2.5327 2.6130 2.8152 3.0021 3.1420 3.2265 3.5054 3.7976 3.9229 4.0997 4.2571 4.3195 4.5662 5.0112 5.0606 5.0938 5.1969 5.4316 5.6566 5.8888 6.1590 6.4234 6.5226 6.7696 6.9209 7.0750 7.2364 7.3801 7.6322 7.7904 7.9445 8.2464 8.5450 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33.9417 34.0816 34.4106 34.7128 34.8686 35.0558 35.3454 35.4684 35.6680 35.8450 36.0929 36.4573 36.6342 37.0255 37.0852 37.4552 37.7702 37.8252 38.0405 38.3764 38.4885 38.6906 38.8272 39.0123 39.2225 39.3906 39.6442 39.8744 40.0312 40.1846 40.3964 40.6137 40.7232 41.0148 41.1174 41.3530 41.5128 41.8776 41.9563 42.1357 42.3081 42.5682 42.7247 42.8282 43.4923 43.7084 43.8381 43.9474 44.2645 44.3770 44.6669 45.1761 45.3375 46.0296 46.4854 46.8047 47.0049 47.1815 47.5320 47.8413 48.3698 48.6323 48.7625 49.2021 49.6371 50.3579 50.6527 51.1530 51.3339 51.7415 51.8469 52.2214 52.7130 52.9613 53.6689 53.9101 54.0103 54.6637 54.6797 55.0800 55.5161 55.6799 55.8704 56.3150 56.8120 57.3625 57.8449 58.2740 58.2994 58.8224 59.1838 59.3571 59.7124 60.5207 60.5692 61.0023 61.2828 61.9407 62.1536 62.7432 62.9350 63.0532 63.5334 63.8839 64.5090 64.9386 65.1937 65.5298 66.1026 66.3073 66.4100 67.0785 67.4153 67.5343 67.7053 68.2265 68.5974 69.0025 69.0748 69.7018 69.9961 70.2465 70.4450 70.9784 71.1336 71.5218 71.9900 72.2392 72.8352 73.1115 73.5460 74.1199 74.1289 74.3459 74.7784 75.1725 75.3467 75.5330 75.5667 75.8143 76.0820 76.2022 76.4944 76.6081 76.6192 77.0880 77.4173 77.7476 78.3168 78.4835 78.8325 78.9819 79.2306 79.3277 79.5049 79.8116 79.9876 80.0592 80.3192 80.5592 80.6150 80.9617 81.1976 81.3644 81.5321 81.8429 81.8953 82.3319 82.4309 82.5702 82.8499 83.0331 83.2251 83.3865 83.6430 83.7226 83.8885 84.0520 84.5502 84.7952 85.0437 85.1118 85.3552 85.6287 85.8722 85.9894 86.2814 86.3363 86.4970 86.6042 87.0301 87.4089 87.4499 87.6163 87.8596 87.9662 88.2065 88.3026 88.8162 89.1000 89.4407 89.5520 89.7273 90.0201 90.1315 90.4582 90.6791 90.8684 90.9773 91.2731 91.4673 91.6923 91.9359 92.1330 92.1999 92.4583 92.7052 92.7374 92.9507 93.1082 93.4336 93.8372 93.9573 94.2602 94.4660 94.8055 94.8889 95.1868 95.2503 95.4744 95.5094 95.9459 96.1686 96.2851 96.3947 96.7240 96.7952 97.1493 97.2715 97.6427 97.7278 98.1401 98.2173 98.5056 98.6318 98.7193 99.2070 99.6714 99.8799 99.9725 100.0895 100.3008 100.7607 100.9086 101.3908 101.6439 101.7375 102.1637 102.7590 102.8427 103.1559 103.3985 103.5167 103.8723 104.0478 104.1692 104.8610 105.0750 105.2224 105.7387 105.8986 106.0200 106.1889 106.4371 106.5252 106.9519 107.0553 107.3242 107.4075 107.7478 108.0626 108.2877 108.4147 108.7882 109.0023 109.0433 109.2996 109.6197 109.7711 109.9517 110.1892 110.3507 110.5394 110.7635 110.8785 111.0080 111.3014 111.5149 111.7663 112.0581 112.1801 112.3246 112.5443 112.9585 113.1129 113.3891 113.7493 113.9087 114.3222 114.6484 114.8353 114.9870 115.1983 115.5354 115.9170 116.2330 116.2860 116.7046 116.9893 117.1958 117.4346 117.6359 117.8043 118.1379 118.4631 118.8181 119.1499 119.2677 119.3328 120.2554 120.5114 120.5587 121.3676 121.8447 122.1180 122.4826 123.1010 123.2319 123.4948 123.7961 123.9936 124.3962 124.6279 125.1892 125.4156 126.1773 126.6581 126.8285 126.8622 127.0370 127.5309 127.5835 127.7460 128.1205 128.6096 129.0102 129.4460 129.7547 129.7970 130.4657 130.7911 131.2419 131.9094 132.0982 132.5741 132.7570 132.9863 133.1458 133.6710 133.8746 134.0362 134.3951 134.9575 135.3627 135.6992 135.8893 136.2829 136.3750 136.8618 137.7230 138.0354 138.6240 138.8746 139.2944 139.5913 139.7506 140.1729 140.4347 140.6900 140.9224 141.2596 141.4542 141.8280 142.0613 142.2600 142.4768 142.7092 143.3035 143.8792 143.9817 144.2158 144.5609 144.7958 145.0765 145.1734 145.4967 145.6695 146.0064 146.6906 146.8858 147.1012 147.2511 147.6139 147.7022 147.9300 148.1204 148.4903 148.7151 149.7438 149.9183 150.0449 150.2650 151.2229 151.4188 151.9087 152.1669 152.4508 153.1728 153.3441 153.5496 153.6527 153.8098 154.0156 154.3444 154.6017 154.7995 155.3464 155.9341 156.3330 156.6743 156.8069 157.0613 158.2806 158.7151 158.8777 160.3130 160.5095 162.0227 162.8966 163.1675 163.9317 164.1709 165.4237 167.2487 167.9228 168.4563 168.6990 170.6174 172.2607 172.5434 173.4011 174.2507 174.9443 175.1072 175.3514 176.2045 176.7490 177.3321 178.1061 178.7112 178.7798 178.8940 179.3997 181.0204 181.7855 183.5701 183.9812 184.4307 185.0780 186.2181 187.4373 188.7330 188.8630 190.4988 193.3867 193.5654 194.5292 195.0476 195.7426 198.0992 202.3541 204.2558 626.0002 628.0668 629.0903 636.2792 637.1992 638.9152 643.4691 643.8302 644.1505 895.1882 895.4401 898.5471 1195.6119 1196.7156 1198.3188 1199.7000</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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">-0.074651 0.250322 -0.003133 0.165551 -0.274305 0.133248 0.095101 0.140376 0.119624 -0.303679 -0.175108 0.177295 0.089630 0.120909 -0.280487 0.174115 0.125710 0.110638 0.107815 -0.406757 0.244193 0.227560 -0.146927 0.180425 0.053781 0.123588 -0.289670 0.344847 0.104900 0.124685 0.125114 -0.400197 -0.229783 0.245271</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.608190 0.024879 -0.054963 0.044273 0.031171 -0.389048 0.019586 0.039031 0.027620 0.130059 0.331468 -0.025034 -0.110370 0.030744 0.041620 -0.359658 0.027141 0.023993 0.025993 0.071573 0.018252 0.044215 0.341033 -0.000135 -0.122147 0.040333 0.043193 -0.416995 0.021994 0.029235 0.026738 0.093537 0.412144 -0.069665</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">7.0747 0.7497 6.0031 0.8344 6.2743 5.8668 0.9049 0.8596 0.8804 8.3037 7.1751 0.8227 5.9104 0.8791 6.2805 5.8259 0.8743 0.8894 0.8922 8.4068 0.7558 0.7724 7.1469 0.8196 5.9462 0.8764 6.2897 5.6552 0.8951 0.8753 0.8749 8.4002 8.2298 0.7547</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">-0.0747 0.2503 -0.0031 0.1656 -0.2743 0.1332 0.0951 0.1404 0.1196 -0.3037 -0.1751 0.1773 0.0896 0.1209 -0.2805 0.1741 0.1257 0.1106 0.1078 -0.4068 0.2442 0.2276 -0.1469 0.1804 0.0538 0.1236 -0.2897 0.3448 0.1049 0.1247 0.1251 -0.4002 -0.2298 0.2453</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">3.5871 1.0124 3.8484 1.0025 3.9360 4.3188 1.0095 0.9990 1.0022 2.1951 3.2102 1.0277 3.8088 1.0183 3.9410 4.3034 1.0020 1.0046 1.0067 2.0824 1.0305 0.9739 3.1546 1.0235 3.8753 1.0015 3.9341 4.2460 0.9998 1.0080 1.0005 2.0843 2.2948 1.0143</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">3.5871 1.0124 3.8484 1.0025 3.9360 4.3188 1.0095 0.9990 1.0022 2.1951 3.2102 1.0277 3.8088 1.0183 3.9410 4.3034 1.0020 1.0046 1.0067 2.0824 1.0305 0.9739 3.1546 1.0235 3.8753 1.0015 3.9341 4.2460 0.9998 1.0080 1.0005 2.0843 2.2948 1.0143</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -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="33">0.8939 0.8476 0.8891 0.9382 0.9822 0.9910 0.9410 0.9654 0.9850 0.9774 2.0530 1.2478 0.9664 0.8997 0.9846 0.9754 0.9157 0.9883 0.9747 0.9775 1.9385 1.2918 0.9461 0.9439 0.9795 0.9702 0.9215 0.9757 0.9801 0.9890 1.9056 1.3319 0.9456</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="33">0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.066201504</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.418405147947</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.48999 1.15181 -1.33818 5.69143 -6.28402 -0.59259 2.48969 -1.34323 1.14646</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.85910</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.72545</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">232.26</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-819.41840515</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.29456459</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01461872</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">-819.10638929</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01745127</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.29456459</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.31201586</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-819.10638929</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10544508</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
