<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.236729"
                        y3="-0.857551"
                        z3="-2.813376"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.893115"
                        y3="-0.092506"
                        z3="-2.620417"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.665535"
                        y3="-1.028038"
                        z3="-4.1378"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.763392"
                        y3="-2.06533"
                        z3="-4.495448"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.818075"
                        y3="-0.653773"
                        z3="-4.107297"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.25889"
                        y3="0.183718"
                        z3="-3.31713"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.656358"
                        y3="-1.534599"
                        z3="-1.789107"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.939169"
                        y3="-1.083671"
                        z3="-0.333338"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.182518"
                        y3="-2.417124"
                        z3="-1.991973"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.713439"
                        y3="-1.969802"
                        z3="0.282859"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.373179"
                        y3="-0.646367"
                        z3="-0.001643"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.39138"
                        y3="0.950023"
                        z3="-0.03442"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.485426"
                        y3="-0.56347"
                        z3="1.091162"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.078654"
                        y3="-1.401969"
                        z3="-0.381319"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.552271"
                        y3="-1.301172"
                        z3="-4.995293"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.508613"
                        y3="-1.06147"
                        z3="-4.862677"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.187657"
                        y3="-0.362949"
                        z3="-4.845324"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-2.757306"
                        y3="1.006472"
                        z3="-0.756439"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.042845"
                        y3="1.066331"
                        z3="-0.335958"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.357298"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.959621"
                        y3="1.096419"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.144296"
                        y3="-1.304186"
                        z3="0.078704"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.821785"
                        y3="-1.17592"
                        z3="0.942011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.480653"
                        y3="-2.156613"
                        z3="0.286804"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.957057"
                        y3="-1.694418"
                        z3="-1.178036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.253954"
                        y3="-1.894711"
                        z3="-2.000246"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.460039"
                        y3="-2.650469"
                        z3="-0.956761"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.072125"
                        y3="-0.741983"
                        z3="-1.676706"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.874044"
                        y3="-0.641991"
                        z3="-0.927646"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.545062"
                        y3="0.619826"
                        z3="-1.992326"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.769516"
                        y3="0.534226"
                        z3="-2.716221"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.061912"
                        y3="1.010263"
                        z3="-1.108186"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.626705"
                        y3="-1.332865"
                        z3="-2.9733"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.182634"
                        y3="-1.053985"
                        z3="-4.077931"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.59891"
                        y3="-2.212037"
                        z3="-2.747649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.870081"
                        y3="-2.611977"
                        z3="-3.604387"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.27587"
                        y3="1.257209"
                        z3="-2.334049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/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">1180</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">GSH-H_ct_296_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">162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1945.6099182974 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">4.859e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.253 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">0.143 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.402 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">1180</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">GSH-H_ct_296_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">162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1942.9599815220 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">4.467e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.282 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">0.144 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.431 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="-1.236729"
                                 y3="-0.857551"
                                 z3="-2.813376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.893115"
                                 y3="-0.092506"
                                 z3="-2.620417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.665535"
                                 y3="-1.028038"
                                 z3="-4.1378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.763392"
                                 y3="-2.06533"
                                 z3="-4.495448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.818075"
                                 y3="-0.653773"
                                 z3="-4.107297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.25889"
                                 y3="0.183718"
                                 z3="-3.31713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.656358"
                                 y3="-1.534599"
                                 z3="-1.789107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.939169"
                                 y3="-1.083671"
                                 z3="-0.333338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.182518"
                                 y3="-2.417124"
                                 z3="-1.991973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.713439"
                                 y3="-1.969802"
                                 z3="0.282859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.373179"
                                 y3="-0.646367"
                                 z3="-0.001643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.39138"
                                 y3="0.950023"
                                 z3="-0.03442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.485426"
                                 y3="-0.56347"
                                 z3="1.091162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.078654"
                                 y3="-1.401969"
                                 z3="-0.381319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.552271"
                                 y3="-1.301172"
                                 z3="-4.995293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.508613"
                                 y3="-1.06147"
                                 z3="-4.862677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.187657"
                                 y3="-0.362949"
                                 z3="-4.845324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-2.757306"
                                 y3="1.006472"
                                 z3="-0.756439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.042845"
                                 y3="1.066331"
                                 z3="-0.335958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.357298"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.959621"
                                 y3="1.096419"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.144296"
                                 y3="-1.304186"
                                 z3="0.078704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.821785"
                                 y3="-1.17592"
                                 z3="0.942011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.480653"
                                 y3="-2.156613"
                                 z3="0.286804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.957057"
                                 y3="-1.694418"
                                 z3="-1.178036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.253954"
                                 y3="-1.894711"
                                 z3="-2.000246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.460039"
                                 y3="-2.650469"
                                 z3="-0.956761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.072125"
                                 y3="-0.741983"
                                 z3="-1.676706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.874044"
                                 y3="-0.641991"
                                 z3="-0.927646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.545062"
                                 y3="0.619826"
                                 z3="-1.992326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.769516"
                                 y3="0.534226"
                                 z3="-2.716221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.061912"
                                 y3="1.010263"
                                 z3="-1.108186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.626705"
                                 y3="-1.332865"
                                 z3="-2.9733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.182634"
                                 y3="-1.053985"
                                 z3="-4.077931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.59891"
                                 y3="-2.212037"
                                 z3="-2.747649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.870081"
                                 y3="-2.611977"
                                 z3="-3.604387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.27587"
                                 y3="1.257209"
                                 z3="-2.334049">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H18N3O6S">
                           <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.1885</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/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 TightOpt</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>
                     </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="-1.236721"
                              y3="-0.848196"
                              z3="-2.815032"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.872864"
                              y3="-0.089014"
                              z3="-2.629956"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.68194"
                              y3="-1.023604"
                              z3="-4.137339"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.782147"
                              y3="-2.050738"
                              z3="-4.485106"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.792642"
                              y3="-0.645842"
                              z3="-4.136978"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.257177"
                              y3="0.176684"
                              z3="-3.370322"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.657335"
                              y3="-1.518097"
                              z3="-1.797207"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.923697"
                              y3="-1.074538"
                              z3="-0.346962"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.158522"
                              y3="-2.403156"
                              z3="-2.000514"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.007381"
                              y3="0.002674"
                              z3="-0.011762"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.698335"
                              y3="-1.9529"
                              z3="0.258258"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.353044"
                              y3="-0.648819"
                              z3="-0.007035"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.371498"
                              y3="0.940844"
                              z3="-0.037417"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.449568"
                              y3="-0.585748"
                              z3="1.075823"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.042803"
                              y3="-1.403707"
                              z3="-0.381526"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.50051"
                              y3="-1.28888"
                              z3="-5.043882"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.437356"
                              y3="-1.050714"
                              z3="-4.947668"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.203356"
                              y3="-0.368327"
                              z3="-4.836573"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.768086"
                              y3="0.976417"
                              z3="-0.720698"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.032156"
                              y3="1.01876"
                              z3="-0.290189"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.354948"
                              y3="-0.003223"
                              z3="-0.000767"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.956031"
                              y3="1.077412"
                              z3="0.012221"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.139022"
                              y3="-1.300258"
                              z3="0.074214"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.802903"
                              y3="-1.176776"
                              z3="0.933603"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.481457"
                              y3="-2.143621"
                              z3="0.273965"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.953735"
                              y3="-1.678822"
                              z3="-1.174578"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.270133"
                              y3="-1.871433"
                              z3="-1.997942"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.446306"
                              y3="-2.627658"
                              z3="-0.95368"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.069216"
                              y3="-0.735467"
                              z3="-1.656668"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.852795"
                              y3="-0.628198"
                              z3="-0.906435"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.552221"
                              y3="0.61666"
                              z3="-1.997666"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.806755"
                              y3="0.531348"
                              z3="-2.71937"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.082496"
                              y3="1.012194"
                              z3="-1.144196"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.636244"
                              y3="-1.340644"
                              z3="-2.933834"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.216793"
                              y3="-1.063467"
                              z3="-4.031047"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.590503"
                              y3="-2.225125"
                              z3="-2.688795"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.871676"
                              y3="-2.628135"
                              z3="-3.523169"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.284472"
                              y3="1.235657"
                              z3="-2.334636"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.236297"
                              y3="-0.843672"
                              z3="-2.817074"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.860063"
                              y3="-0.074094"
                              z3="-2.631088"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.687618"
                              y3="-1.028568"
                              z3="-4.140039"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.784342"
                              y3="-2.05988"
                              z3="-4.47547"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.784889"
                              y3="-0.644446"
                              z3="-4.152525"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.257014"
                              y3="0.172554"
                              z3="-3.385116"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.659623"
                              y3="-1.51796"
                              z3="-1.800383"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.91657"
                              y3="-1.070008"
                              z3="-0.350474"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.143505"
                              y3="-2.414635"
                              z3="-2.004883"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.01106"
                              y3="0.012628"
                              z3="-0.027195"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.680442"
                              y3="-1.944928"
                              z3="0.254949"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.346914"
                              y3="-0.656464"
                              z3="-0.001527"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.367508"
                              y3="0.950982"
                              z3="-0.052619"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.437946"
                              y3="-0.602181"
                              z3="1.082155"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.0313"
                              y3="-1.416017"
                              z3="-0.376097"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.484111"
                              y3="-1.278838"
                              z3="-5.073247"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.421396"
                              y3="-1.033622"
                              z3="-4.992248"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.215491"
                              y3="-0.384763"
                              z3="-4.844737"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.778936"
                              y3="0.96818"
                              z3="-0.704908"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.040422"
                              y3="0.999451"
                              z3="-0.266855"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.357279"
                              y3="0.001986"
                              z3="-0.000135"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.96369"
                              y3="1.080684"
                              z3="0.017762"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.136656"
                              y3="-1.297322"
                              z3="0.075605"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.803655"
                              y3="-1.175899"
                              z3="0.932434"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.478224"
                              y3="-2.139406"
                              z3="0.276714"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.943979"
                              y3="-1.671434"
                              z3="-1.178042"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.259024"
                              y3="-1.845204"
                              z3="-2.004223"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.425092"
                              y3="-2.628848"
                              z3="-0.970532"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.068943"
                              y3="-0.734187"
                              z3="-1.647174"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.844502"
                              y3="-0.627299"
                              z3="-0.888925"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.56161"
                              y3="0.620062"
                              z3="-1.99446"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.828248"
                              y3="0.53834"
                              z3="-2.725178"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.086327"
                              y3="1.020489"
                              z3="-1.142642"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.642874"
                              y3="-1.343883"
                              z3="-2.919164"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.239785"
                              y3="-1.057496"
                              z3="-4.020454"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.579819"
                              y3="-2.243747"
                              z3="-2.663359"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.867906"
                              y3="-2.649968"
                              z3="-3.493952"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.301629"
                              y3="1.232955"
                              z3="-2.325756"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.229341"
                              y3="-0.836526"
                              z3="-2.81642"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.83711"
                              y3="-0.054282"
                              z3="-2.629285"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.688612"
                              y3="-1.033832"
                              z3="-4.140275"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.780395"
                              y3="-2.070934"
                              z3="-4.459489"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.781553"
                              y3="-0.641749"
                              z3="-4.171046"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.264892"
                              y3="0.16646"
                              z3="-3.401568"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.660493"
                              y3="-1.519166"
                              z3="-1.800106"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.909952"
                              y3="-1.065619"
                              z3="-0.350681"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.126133"
                              y3="-2.430343"
                              z3="-2.005179"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.012311"
                              y3="0.023851"
                              z3="-0.037078"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66215"
                              y3="-1.936596"
                              z3="0.255773"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.342041"
                              y3="-0.665867"
                              z3="0.006221"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.367861"
                              y3="0.961647"
                              z3="-0.064255"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.428113"
                              y3="-0.617541"
                              z3="1.090789"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.02049"
                              y3="-1.431189"
                              z3="-0.367978"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.467001"
                              y3="-1.262013"
                              z3="-5.11277"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.4028"
                              y3="-1.006362"
                              z3="-5.053101"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.226408"
                              y3="-0.405531"
                              z3="-4.851624"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.793398"
                              y3="0.956925"
                              z3="-0.689394"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.054202"
                              y3="0.971942"
                              z3="-0.247951"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.358303"
                              y3="0.011044"
                              z3="0.001739"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.968728"
                              y3="1.087281"
                              z3="0.02249"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.132729"
                              y3="-1.291244"
                              z3="0.077456"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.805253"
                              y3="-1.17228"
                              z3="0.930374"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.473033"
                              y3="-2.131634"
                              z3="0.281909"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.931081"
                              y3="-1.663881"
                              z3="-1.181958"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.243471"
                              y3="-1.816227"
                              z3="-2.010397"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.398196"
                              y3="-2.631081"
                              z3="-0.988398"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.067281"
                              y3="-0.735019"
                              z3="-1.639081"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.834542"
                              y3="-0.631691"
                              z3="-0.871662"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.571721"
                              y3="0.622582"
                              z3="-1.992483"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.848702"
                              y3="0.544059"
                              z3="-2.73416"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.091821"
                              y3="1.027426"
                              z3="-1.147434"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.651187"
                              y3="-1.347079"
                              z3="-2.905504"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.275458"
                              y3="-1.042983"
                              z3="-4.011576"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.562018"
                              y3="-2.270475"
                              z3="-2.637059"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.859394"
                              y3="-2.677825"
                              z3="-3.463949"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.320703"
                              y3="1.229294"
                              z3="-2.315754"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.223887"
                              y3="-0.835209"
                              z3="-2.813504"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.825543"
                              y3="-0.048433"
                              z3="-2.626002"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.687144"
                              y3="-1.036819"
                              z3="-4.138031"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.775752"
                              y3="-2.076348"
                              z3="-4.450449"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.781294"
                              y3="-0.639384"
                              z3="-4.178517"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.270607"
                              y3="0.162512"
                              z3="-3.406845"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.659871"
                              y3="-1.521584"
                              z3="-1.796746"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.90867"
                              y3="-1.065139"
                              z3="-0.347925"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.12018"
                              y3="-2.438525"
                              z3="-2.000477"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.011536"
                              y3="0.026795"
                              z3="-0.036159"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.658322"
                              y3="-1.934492"
                              z3="0.259797"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.341525"
                              y3="-0.668658"
                              z3="0.009508"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.370248"
                              y3="0.963889"
                              z3="-0.064842"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.427152"
                              y3="-0.619643"
                              z3="1.094122"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.018109"
                              y3="-1.436107"
                              z3="-0.363816"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.458678"
                              y3="-1.249117"
                              z3="-5.133598"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.392901"
                              y3="-0.986841"
                              z3="-5.084945"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.230866"
                              y3="-0.415961"
                              z3="-4.851458"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.798006"
                              y3="0.952259"
                              z3="-0.687009"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.060698"
                              y3="0.960105"
                              z3="-0.250736"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.357512"
                              y3="0.015254"
                              z3="0.000511"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.967707"
                              y3="1.09184"
                              z3="0.017803"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.131638"
                              y3="-1.287135"
                              z3="0.077401"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.806556"
                              y3="-1.167104"
                              z3="0.928343"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.47203"
                              y3="-2.126742"
                              z3="0.285228"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.927002"
                              y3="-1.661823"
                              z3="-1.183275"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.238366"
                              y3="-1.807991"
                              z3="-2.012002"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.388985"
                              y3="-2.631977"
                              z3="-0.992593"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.067264"
                              y3="-0.736617"
                              z3="-1.637185"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.83207"
                              y3="-0.636275"
                              z3="-0.866786"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.57653"
                              y3="0.622701"
                              z3="-1.990799"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.859302"
                              y3="0.54661"
                              z3="-2.736627"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.091064"
                              y3="1.027789"
                              z3="-1.147236"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.655455"
                              y3="-1.347935"
                              z3="-2.901944"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.297048"
                              y3="-1.030103"
                              z3="-4.009591"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.549619"
                              y3="-2.286809"
                              z3="-2.629573"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.851451"
                              y3="-2.691627"
                              z3="-3.456027"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.328745"
                              y3="1.228183"
                              z3="-2.308877"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.219908"
                              y3="-0.83575"
                              z3="-2.810427"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.820024"
                              y3="-0.047815"
                              z3="-2.622813"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.685267"
                              y3="-1.038665"
                              z3="-4.13534"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.771253"
                              y3="-2.079356"
                              z3="-4.444799"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.781722"
                              y3="-0.637041"
                              z3="-4.181789"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.274765"
                              y3="0.159909"
                              z3="-3.407541"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.658749"
                              y3="-1.523772"
                              z3="-1.793123"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.908777"
                              y3="-1.065953"
                              z3="-0.344776"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.118819"
                              y3="-2.44305"
                              z3="-1.995455"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.010244"
                              y3="0.026888"
                              z3="-0.032624"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.658811"
                              y3="-1.934723"
                              z3="0.263974"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.342168"
                              y3="-0.669659"
                              z3="0.01095"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.372567"
                              y3="0.963503"
                              z3="-0.062485"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.428789"
                              y3="-0.618754"
                              z3="1.095401"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.018211"
                              y3="-1.437858"
                              z3="-0.36178"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.453833"
                              y3="-1.237784"
                              z3="-5.146523"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.386983"
                              y3="-0.970942"
                              z3="-5.104448"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.232905"
                              y3="-0.422008"
                              z3="-4.849435"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.798861"
                              y3="0.950011"
                              z3="-0.688529"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.064731"
                              y3="0.953719"
                              z3="-0.261504"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.356492"
                              y3="0.017312"
                              z3="-0.0005"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.965087"
                              y3="1.0947"
                              z3="0.01263"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.131928"
                              y3="-1.284269"
                              z3="0.077848"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.807839"
                              y3="-1.161974"
                              z3="0.927714"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.47314"
                              y3="-2.123794"
                              z3="0.288572"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.926344"
                              y3="-1.66117"
                              z3="-1.182782"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.237389"
                              y3="-1.807069"
                              z3="-2.011273"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.387127"
                              y3="-2.631699"
                              z3="-0.991414"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.067869"
                              y3="-0.737658"
                              z3="-1.636696"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.832369"
                              y3="-0.638867"
                              z3="-0.865704"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.579338"
                              y3="0.622484"
                              z3="-1.990057"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.864309"
                              y3="0.547653"
                              z3="-2.738185"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.091719"
                              y3="1.026757"
                              z3="-1.148008"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.65738"
                              y3="-1.347985"
                              z3="-2.901242"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.312207"
                              y3="-1.017651"
                              z3="-4.009312"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.537295"
                              y3="-2.300269"
                              z3="-2.628393"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.841679"
                              y3="-2.701582"
                              z3="-3.455592"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.332887"
                              y3="1.227724"
                              z3="-2.305404"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.218748"
                              y3="-0.837093"
                              z3="-2.808976"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.820189"
                              y3="-0.050141"
                              z3="-2.62144"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.684264"
                              y3="-1.03965"
                              z3="-4.13391"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.768842"
                              y3="-2.080544"
                              z3="-4.443191"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.782087"
                              y3="-0.635965"
                              z3="-4.181688"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.276085"
                              y3="0.158495"
                              z3="-3.405639"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.657924"
                              y3="-1.524841"
                              z3="-1.791343"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.909042"
                              y3="-1.066564"
                              z3="-0.343232"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.120129"
                              y3="-2.443838"
                              z3="-1.992908"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.00971"
                              y3="0.026475"
                              z3="-0.03078"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.659826"
                              y3="-1.935144"
                              z3="0.26614"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.342629"
                              y3="-0.669507"
                              z3="0.01108"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.37332"
                              y3="0.962963"
                              z3="-0.061322"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.430258"
                              y3="-0.617562"
                              z3="1.095402"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.018772"
                              y3="-1.437591"
                              z3="-0.361681"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.452666"
                              y3="-1.23224"
                              z3="-5.150401"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.385275"
                              y3="-0.963827"
                              z3="-5.109922"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.233183"
                              y3="-0.424123"
                              z3="-4.848009"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.797904"
                              y3="0.949815"
                              z3="-0.690266"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.066336"
                              y3="0.951468"
                              z3="-0.270867"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.356029"
                              y3="0.017888"
                              z3="-0.0011"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.963564"
                              y3="1.095898"
                              z3="0.009936"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.132546"
                              y3="-1.282987"
                              z3="0.078319"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.808336"
                              y3="-1.159113"
                              z3="0.928088"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.474306"
                              y3="-2.122654"
                              z3="0.290249"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.927339"
                              y3="-1.66128"
                              z3="-1.181688"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.238491"
                              y3="-1.80923"
                              z3="-2.009902"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.388855"
                              y3="-2.631089"
                              z3="-0.988549"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.068561"
                              y3="-0.738043"
                              z3="-1.636859"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.8340"
                              y3="-0.63998"
                              z3="-0.866652"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.580488"
                              y3="0.622473"
                              z3="-1.989163"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.865768"
                              y3="0.548266"
                              z3="-2.737361"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.09228"
                              y3="1.026258"
                              z3="-1.146958"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.657044"
                              y3="-1.347577"
                              z3="-2.902286"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.317441"
                              y3="-1.010338"
                              z3="-4.00993"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.529567"
                              y3="-2.307116"
                              z3="-2.630865"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.834244"
                              y3="-2.706129"
                              z3="-3.459043"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.334173"
                              y3="1.227707"
                              z3="-2.304148"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.2187"
                              y3="-0.838007"
                              z3="-2.808715"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.821449"
                              y3="-0.052008"
                              z3="-2.621237"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.683803"
                              y3="-1.04004"
                              z3="-4.133532"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.767608"
                              y3="-2.080902"
                              z3="-4.443149"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.782304"
                              y3="-0.635449"
                              z3="-4.180961"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.276076"
                              y3="0.158107"
                              z3="-3.403849"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.657325"
                              y3="-1.525033"
                              z3="-1.790941"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.908891"
                              y3="-1.066639"
                              z3="-0.342944"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.121673"
                              y3="-2.443291"
                              z3="-1.992249"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.009778"
                              y3="0.026493"
                              z3="-0.030507"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.659839"
                              y3="-1.935092"
                              z3="0.266682"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.342566"
                              y3="-0.669398"
                              z3="0.01086"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.373158"
                              y3="0.962991"
                              z3="-0.06145"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.430671"
                              y3="-0.617366"
                              z3="1.095132"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.018689"
                              y3="-1.437363"
                              z3="-0.362153"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.453003"
                              y3="-1.229955"
                              z3="-5.150694"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.385536"
                              y3="-0.961275"
                              z3="-5.109899"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.232923"
                              y3="-0.424712"
                              z3="-4.847641"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.797336"
                              y3="0.949898"
                              z3="-0.690929"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.067398"
                              y3="0.949624"
                              z3="-0.276501"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.356137"
                              y3="0.018214"
                              z3="-0.000906"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.963292"
                              y3="1.096411"
                              z3="0.009839"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.133087"
                              y3="-1.282369"
                              z3="0.07908"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.808732"
                              y3="-1.157808"
                              z3="0.928861"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.475074"
                              y3="-2.12211"
                              z3="0.29144"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.928038"
                              y3="-1.66133"
                              z3="-1.180631"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.239154"
                              y3="-1.81065"
                              z3="-2.00856"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.390192"
                              y3="-2.630624"
                              z3="-0.986503"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.068835"
                              y3="-0.738151"
                              z3="-1.63697"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.835224"
                              y3="-0.640405"
                              z3="-0.867656"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.580859"
                              y3="0.622553"
                              z3="-1.988586"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.865506"
                              y3="0.548598"
                              z3="-2.73628"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.093382"
                              y3="1.026383"
                              z3="-1.146139"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.655819"
                              y3="-1.347435"
                              z3="-2.903231"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.317892"
                              y3="-1.007028"
                              z3="-4.010434"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.52499"
                              y3="-2.310383"
                              z3="-2.633208"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.829067"
                              y3="-2.708451"
                              z3="-3.462054"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.334451"
                              y3="1.227542"
                              z3="-2.304246"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.218855"
                              y3="-0.838559"
                              z3="-2.808875"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.822254"
                              y3="-0.053035"
                              z3="-2.621389"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.683483"
                              y3="-1.040195"
                              z3="-4.133562"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.766749"
                              y3="-2.081028"
                              z3="-4.443425"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.782509"
                              y3="-0.635064"
                              z3="-4.180309"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.275724"
                              y3="0.15823"
                              z3="-3.402574"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.656861"
                              y3="-1.524943"
                              z3="-1.791034"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.908494"
                              y3="-1.066433"
                              z3="-0.343104"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.122817"
                              y3="-2.442653"
                              z3="-1.992249"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.010083"
                              y3="0.026859"
                              z3="-0.030907"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.659216"
                              y3="-1.934729"
                              z3="0.266647"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.342231"
                              y3="-0.669439"
                              z3="0.010692"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.372727"
                              y3="0.963386"
                              z3="-0.062217"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.430472"
                              y3="-0.617632"
                              z3="1.094962"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.018189"
                              y3="-1.437449"
                              z3="-0.362521"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.453787"
                              y3="-1.22887"
                              z3="-5.150068"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.386304"
                              y3="-0.960244"
                              z3="-5.108524"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.232567"
                              y3="-0.424938"
                              z3="-4.847753"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.797305"
                              y3="0.949826"
                              z3="-0.69101"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.068545"
                              y3="0.947375"
                              z3="-0.280217"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.356441"
                              y3="0.018619"
                              z3="-0.000514"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.963542"
                              y3="1.096837"
                              z3="0.010522"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.133492"
                              y3="-1.281877"
                              z3="0.07986"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.809175"
                              y3="-1.156979"
                              z3="0.929553"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.475551"
                              y3="-2.121597"
                              z3="0.292543"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.928284"
                              y3="-1.661292"
                              z3="-1.179813"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.239197"
                              y3="-1.8112"
                              z3="-2.007461"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.390667"
                              y3="-2.63039"
                              z3="-0.985299"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.068857"
                              y3="-0.738273"
                              z3="-1.637038"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.836035"
                              y3="-0.640843"
                              z3="-0.868465"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.581036"
                              y3="0.622624"
                              z3="-1.988084"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.864999"
                              y3="0.54892"
                              z3="-2.735166"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.094404"
                              y3="1.026701"
                              z3="-1.145299"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.65441"
                              y3="-1.347542"
                              z3="-2.903983"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.316731"
                              y3="-1.005606"
                              z3="-4.010809"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.521939"
                              y3="-2.312249"
                              z3="-2.635069"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.825144"
                              y3="-2.71005"
                              z3="-3.464363"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.334567"
                              y3="1.227273"
                              z3="-2.30454"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336380375617</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342304340979</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342573921893</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342714658104</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342745788629</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342758296053</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342761282331</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342761773092</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342761735310</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.320803 -0.057760 -0.032901 0.045618 -0.399090 0.119839 -0.362402 -0.132445 0.083977 0.333563 0.048295 -0.197550 -0.009922 0.018393 0.020255 0.384419 -0.095836 0.046040 0.484278 -0.124369 -0.321175 0.108960 -0.002123 0.047341 0.039776 -0.001779 0.024735 0.048592 -0.063921 0.047829 0.569420 -0.038390 -0.050246 -0.401731 0.116573 0.390882 -0.043511 0.035561</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">7.1696 0.8155 6.0668 0.8547 5.6410 8.4066 5.7674 5.9933 8.3984 7.1394 0.8503 6.1973 0.8162 0.8490 0.8579 8.2535 0.7318 0.8632 16.1555 0.8680 5.7684 8.3911 6.1501 0.8581 0.8763 6.2820 0.8565 0.8521 5.9759 0.8367 7.0997 0.7804 0.7768 5.6744 8.3728 8.2315 0.7370 0.7842</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1696 0.1845 -0.0668 0.1453 0.3590 -0.4066 0.2326 0.0067 -0.3984 -0.1394 0.1497 -0.1973 0.1838 0.1510 0.1421 -0.2535 0.2682 0.1368 -0.1555 0.1320 0.2316 -0.3911 -0.1501 0.1419 0.1237 -0.2820 0.1435 0.1479 0.0241 0.1633 -0.0997 0.2196 0.2232 0.3256 -0.3728 -0.2315 0.2630 0.2158</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1714 1.0611 3.8583 1.0110 4.1760 2.0955 4.1709 3.9153 2.1034 3.1745 0.9921 3.9692 1.0420 0.9928 0.9944 2.2798 1.0323 0.9983 2.1960 1.0140 4.2127 2.0978 3.8648 1.0064 1.0192 3.8900 1.0248 1.0104 3.8503 1.0030 3.5033 1.0898 1.0883 4.2776 2.1042 2.2987 0.9972 0.9837</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1714 1.0611 3.8583 1.0110 4.1760 2.0955 4.1709 3.9153 2.1034 3.1745 0.9921 3.9692 1.0420 0.9928 0.9944 2.2798 1.0323 0.9983 2.1960 1.0140 4.2127 2.0978 3.8648 1.0064 1.0192 3.8900 1.0248 1.0104 3.8503 1.0030 3.5033 1.0898 1.0883 4.2776 2.1042 2.2987 0.9972 0.9837</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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="39">0.9221 0.9559 1.2724 0.9895 0.9083 0.9708 1.8400 1.3372 0.1774 0.9140 1.9285 0.9333 0.9886 0.9473 0.9235 1.3015 0.9731 0.9800 1.0200 0.9002 0.9973 1.8255 0.9351 0.2241 0.9793 0.9842 0.9382 0.9673 0.9784 0.9443 0.9734 0.9072 0.9428 0.8487 0.8122 0.9428 1.9209 1.3282 0.9320</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 5 31 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</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="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.169639 0.184472 -0.066842 0.145266 0.358956 -0.406621 0.232565 0.006692 -0.398368 -0.139446 0.149675 -0.197318 0.183770 0.150957 0.142055 -0.253539 0.268157 0.136753 -0.155532 0.131979 0.231607 -0.391126 -0.150052 0.141898 0.123736 -0.282005 0.143501 0.147914 0.024130 0.163285 -0.099746 0.219580 0.223227 0.325578 -0.372795 -0.231522 0.263036 0.215761</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="108">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="108">70.44 85.06 97.98 115.36 128.45 133.30 143.25 155.63 163.05 185.03 190.43 214.67 223.71 240.98 261.15 288.90 295.06 317.62 334.26 353.09 357.60 370.08 386.82 454.37 482.16 517.14 533.52 546.96 588.50 602.00 626.50 650.48 673.86 690.31 705.95 713.53 739.88 762.87 788.64 815.45 830.15 840.27 868.58 877.18 902.66 909.10 915.87 944.33 956.22 960.60 1038.69 1045.32 1066.38 1079.43 1107.13 1115.67 1137.58 1184.92 1206.45 1228.93 1249.38 1264.27 1278.71 1302.21 1319.93 1327.64 1332.47 1342.55 1366.08 1366.27 1387.10 1389.64 1395.36 1432.62 1455.88 1466.10 1480.98 1482.83 1498.08 1505.59 1513.37 1519.34 1588.76 1598.35 1626.95 1669.92 1695.29 1708.90 1722.74 1753.79 2565.02 2649.91 2842.98 2991.55 3003.62 3012.73 3013.32 3019.81 3033.87 3061.18 3062.54 3063.66 3073.51 3377.40 3393.78 3405.23 3425.03 3591.15</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="108">0.001134 0.000572 0.000916 0.000127 0.000486 0.000138 0.000796 0.000781 0.001963 0.003073 0.003251 0.002391 0.001390 0.001220 0.004568 0.003595 0.001288 0.000662 0.007299 0.002800 0.002156 0.000338 0.000909 0.012434 0.004628 0.000924 0.003663 0.005472 0.002039 0.001796 0.001916 0.001333 0.001101 0.000970 0.005294 0.001761 0.001304 0.000106 0.001176 0.006127 0.005728 0.000897 0.001062 0.000392 0.006231 0.002798 0.005545 0.000069 0.000246 0.000950 0.000270 0.000306 0.000018 0.000052 0.001254 0.001083 0.000571 0.009055 0.001849 0.001229 0.008009 0.002141 0.010638 0.000462 0.000048 0.000282 0.002914 0.000760 0.000031 0.001425 0.000440 0.000856 0.000222 0.001580 0.007348 0.003242 0.000793 0.000689 0.002223 0.000167 0.001004 0.002740 0.010164 0.012906 0.003272 0.014702 0.011938 0.002678 0.003987 0.014202 0.024334 0.000156 0.017968 0.000087 0.000045 0.000161 0.000098 0.000068 0.000014 0.000006 0.000011 0.000066 0.000125 0.011040 0.002444 0.002991 0.001540 0.002796</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="108">-0.022040 0.020184 -0.015535 -0.018888 -0.008300 -0.012110 0.028844 0.005139 0.007592 0.000600 -0.011270 0.000010 0.001253 0.019454 -0.010279 0.004618 -0.001136 -0.010736 0.026123 0.010401 0.002405 0.017437 -0.005382 0.021165 0.042062 0.012478 -0.006210 -0.000376 0.055290 -0.004033 -0.002273 0.000742 -0.056965 0.041172 0.020874 0.016124 -0.001264 0.008937 0.036180 0.021068 0.008013 -0.026686 -0.065110 -0.011234 -0.014219 0.059599 0.004767 -0.004504 0.022995 -0.004791 0.027129 -0.004461 -0.012788 0.021884 -0.034970 -0.002151 0.077917 0.015217 0.030403 0.040548 0.004379 0.015939 0.043393 0.008311 -0.001101 0.016369 -0.004681 -0.026680 -0.013251 -0.096502 0.016405 0.053406 -0.016834 0.004937 0.065730 -0.030314 -0.002317 0.000076 0.035222 -0.042002 -0.025653 0.073747 0.005754 0.000691 0.044850 -0.002884 -0.004399 -0.039685 -0.004068 0.014285 -0.017161 -0.011453 0.038608 -0.031015 0.018953 0.003395 -0.017103 0.017729 0.022239 -0.029935 -0.006379 -0.005718 -0.058766 -0.040238 -0.014892 0.035823 -0.001242 0.021828 0.022246 0.027746 -0.006236 0.009309 0.004338 0.000381 0.013483 0.026029 0.017783 -0.062989 -0.038795 0.025576 0.035348 -0.011830 -0.065866 -0.020681 -0.012473 -0.017726 0.029541 0.012927 0.004712 0.006332 0.015450 -0.010652 0.018713 -0.057351 0.050909 -0.003917 -0.006392 0.052358 -0.050598 0.037244 -0.039967 0.003854 0.007329 -0.000324 0.003624 -0.010070 -0.011487 0.019573 -0.010150 0.021536 0.013833 0.008379 -0.002974 0.001144 -0.000411 0.017452 -0.001347 0.003963 -0.000797 0.004796 0.003142 0.004337 -0.019519 0.029480 0.001978 0.017351 -0.011344 -0.025567 0.000868 -0.020917 0.011513 -0.094348 0.008782 -0.008744 -0.024348 0.033081 -0.012734 -0.004547 -0.003197 -0.034618 0.066131 -0.057842 -0.017041 0.044856 0.010071 -0.005204 0.069462 -0.028600 -0.070674 0.015093 -0.005720 -0.014181 0.006634 -0.000865 -0.001776 0.013770 0.009597 0.000135 0.052936 0.008830 -0.005811 0.022008 -0.011769 0.011730 0.000797 0.004976 0.002291 0.021737 -0.028666 0.011440 0.019792 0.001659 0.006742 -0.029053 -0.001238 -0.003172 0.003590 -0.012872 -0.006620 0.032951 0.010122 -0.019803 -0.084501 -0.004158 0.013806 0.042060 -0.031264 -0.022263 -0.026783 0.005286 0.006901 0.005820 0.020773 0.014968 0.044342 0.016029 0.000152 -0.011142 -0.001737 0.006317 0.016774 -0.017093 0.020759 0.036214 -0.036334 0.010433 0.088008 0.048628 0.007322 -0.041111 -0.048349 0.094223 -0.045464 0.034427 0.004491 -0.094388 -0.068269 -0.033655 -0.082647 0.069178 0.017925 -0.033792 -0.017524 -0.035063 -0.004710 -0.047919 -0.040852 -0.060328 0.022921 -0.100184 0.094877 -0.031102 -0.119853 0.011872 -0.001688 -0.003526 -0.117995 -0.012846 -0.062289 0.003029 0.001311 0.008721 -0.000260 -0.005598 0.003688 -0.011721 0.004634 0.001515 -0.003510 -0.000264 0.009233 -0.000516 -0.007387 0.003611 0.003303 -0.000913 -0.001593 -0.000424 -0.000930 -0.002171 0.001290 -0.000297 0.003009 0.006912 0.004158 -0.001090 0.011074 0.000261 -0.001594 0.104274 -0.009908 0.008281 -0.027304 0.031305 0.026797 0.042715 -0.032857 -0.009345 -0.030305 -0.023714 0.007681 0.029878 -0.028916 -0.032673</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="883">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882</array>
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         <module dictRef="cc:finalization" id="finalization">
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                  <atom elementType="C"
                        id="a8"
                        x3="-0.908167"
                        y3="-1.066209"
                        z3="-0.343276"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.123089"
                        y3="-2.442504"
                        z3="-1.992359"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.010302"
                        y3="0.027252"
                        z3="-0.031338"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.65856"
                        y3="-1.934373"
                        z3="0.266518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.341941"
                        y3="-0.669592"
                        z3="0.010722"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.372451"
                        y3="0.963787"
                        z3="-0.062918"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.4301"
                        y3="-0.617968"
                        z3="1.095008"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.017705"
                        y3="-1.437759"
                        z3="-0.362515"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.454426"
                        y3="-1.228489"
                        z3="-5.149529"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.386952"
                        y3="-0.959894"
                        z3="-5.107518"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.232289"
                        y3="-0.425032"
                        z3="-4.84795"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-2.797649"
                        y3="0.949568"
                        z3="-0.69081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.069509"
                        y3="0.945476"
                        z3="-0.281963"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.356652"
                        y3="0.018979"
                        z3="-0.000254"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.963817"
                        y3="1.097153"
                        z3="0.011039"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.133656"
                        y3="-1.281536"
                        z3="0.080311"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.809526"
                        y3="-1.156504"
                        z3="0.929828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.475727"
                        y3="-2.12119"
                        z3="0.293295"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.928111"
                        y3="-1.661207"
                        z3="-1.179495"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.238792"
                        y3="-1.81102"
                        z3="-2.006963"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.390346"
                        y3="-2.630387"
                        z3="-0.985056"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.06873"
                        y3="-0.738423"
                        z3="-1.637092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.836275"
                        y3="-0.641259"
                        z3="-0.868852"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.581134"
                        y3="0.622632"
                        z3="-1.987845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.864711"
                        y3="0.549142"
                        z3="-2.734611"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.095002"
                        y3="1.026901"
                        z3="-1.144885"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.653513"
                        y3="-1.347787"
                        z3="-2.904348"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.315561"
                        y3="-1.005521"
                        z3="-4.011002"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.520639"
                        y3="-2.312969"
                        z3="-2.635926"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.823244"
                        y3="-2.710888"
                        z3="-3.465385"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3347"
                        y3="1.227033"
                        z3="-2.304697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/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">-1406.25172931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1945.60991830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3351.86164760</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5774.97021081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2423.10856321</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.93273250</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.68100319</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00397716</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.999983257160</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.999983257160</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">161.999966514320</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.336893847572</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.061855058318</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.398748905889</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">308.33</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.00810844</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00716424</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00716424</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06403335</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.07119758</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26518279</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="883"
                            units="nonsi:electronvolt">-2421.3852 -528.2818 -527.7164 -526.8365 -526.3827 -525.7644 -525.4688 -398.4392 -396.6715 -396.3174 -287.4989 -287.0054 -286.2923 -285.8406 -285.5452 -284.8223 -284.2864 -284.0595 -283.7354 -283.5266 -222.1595 -166.5405 -166.4337 -166.2955 -38.1627 -37.6492 -35.9407 -35.6944 -35.6352 -35.0814 -34.2955 -32.7894 -32.3731 -29.6319 -29.1512 -27.7532 -27.5632 -26.7326 -25.2630 -24.3171 -24.1245 -23.7640 -23.2574 -22.7828 -22.6765 -22.5666 -21.4793 -21.0956 -20.8030 -20.5254 -20.5180 -20.3492 -20.1449 -19.7199 -19.6117 -19.4624 -19.2913 -18.6382 -18.4869 -18.4386 -18.3575 -18.1175 -17.8134 -17.6774 -17.5017 -17.1374 -17.0430 -16.7360 -16.5629 -16.4944 -16.1001 -15.9121 -15.4413 -15.2642 -14.9256 -14.5653 -14.2186 -13.8693 -13.4978 -13.1913 -12.7980 -1.8208 -1.3503 -1.1719 -0.8225 -0.7284 -0.5006 -0.0901 0.2493 0.3096 0.4674 0.7081 1.0165 1.2130 1.3044 1.4983 1.7949 1.8763 1.9431 2.1221 2.3280 2.4134 2.6990 2.7533 2.9330 3.1846 3.3556 3.5362 3.5750 3.7133 3.8407 4.0951 4.2244 4.3584 4.4961 4.7088 4.8530 5.0186 5.1149 5.1517 5.4344 5.6028 5.7461 5.8682 5.9351 6.3176 6.3828 6.5747 6.7136 7.0112 7.1261 7.2022 7.3313 7.5889 7.6845 7.8241 7.9375 8.0951 8.1932 8.3017 8.4301 8.6650 8.7588 8.8475 9.0082 9.1502 9.2626 9.4760 9.6147 9.6839 9.8907 9.9252 10.0700 10.1715 10.2595 10.4108 10.4383 10.5282 10.6038 10.9161 10.9810 11.0922 11.1546 11.2974 11.4123 11.5637 11.6972 12.0254 12.2073 12.2435 12.3674 12.4259 12.6179 12.7577 12.8821 12.9505 13.1687 13.2856 13.4202 13.5703 13.7608 13.8927 14.0931 14.1651 14.3909 14.5630 14.6254 14.7386 14.9155 15.2897 15.6725 15.7605 15.8171 15.9919 16.0526 16.3537 16.4150 16.8481 16.9499 17.1465 17.1914 17.4860 17.6551 17.9097 18.1778 18.2135 18.5770 18.7273 18.8156 19.0552 19.2812 19.4258 19.7947 19.8798 20.1732 20.2871 20.3914 20.6058 20.7311 20.9902 21.2660 21.5448 21.6761 21.6907 21.8923 22.2671 22.4643 22.6022 22.8246 22.9464 23.0809 23.2961 23.5485 23.6623 23.7882 23.9175 24.0712 24.1795 24.3214 24.5315 24.6777 24.8092 25.0519 25.2934 25.5911 25.8957 25.9904 26.2303 26.3401 26.6924 26.8196 27.0144 27.0966 27.1602 27.4545 27.5991 27.8026 28.1673 28.3766 28.3971 28.5881 28.7049 28.9515 29.1142 29.3159 29.5961 29.7243 30.0087 30.1570 30.4225 30.5281 30.7258 31.0482 31.1222 31.1652 31.4948 31.5569 31.7738 32.0332 32.1341 32.3754 32.3965 32.6188 32.9448 33.0128 33.0688 33.6852 33.6972 34.0117 34.0744 34.1889 34.4506 34.6822 35.0229 35.0963 35.3881 35.7161 35.9196 36.0182 36.0505 36.2429 36.4788 36.8897 36.9351 37.1288 37.1797 37.4539 37.7488 38.1124 38.2958 38.4826 38.5694 38.6882 38.9653 38.9998 39.5008 39.6010 39.8213 39.9420 39.9942 40.4897 40.5710 40.9132 40.9644 41.1642 41.4491 41.6456 41.6720 42.0082 42.0825 42.2927 42.5046 42.9845 43.0824 43.2312 43.4866 43.6491 43.7049 43.7658 44.1022 44.2536 44.4083 44.6888 44.7553 44.9326 45.3018 45.7016 45.9991 46.2088 46.4439 46.5735 47.0725 47.3598 47.4786 47.7277 47.9118 48.0493 48.2566 48.4374 48.6470 48.9024 49.1418 49.5196 49.6834 49.8075 50.2123 50.4498 50.6553 50.7449 50.9931 51.1397 51.2778 51.8500 52.0493 52.3796 52.7579 52.8867 53.0698 53.3819 53.4879 53.5194 53.9662 54.1677 54.5556 54.6328 54.9408 55.3266 55.5937 55.7143 55.8249 56.1543 56.2686 56.7108 57.0555 57.2072 57.4005 57.7021 58.1524 58.3020 58.7885 59.1320 59.5919 59.7461 60.3088 60.5433 60.6485 61.1753 61.5601 61.7498 62.0014 62.1307 62.6177 62.9265 63.4857 63.6754 63.8940 64.2181 64.6374 64.7681 65.2345 65.5808 66.0237 66.2320 66.4888 66.7548 66.8690 67.5914 67.8760 67.9585 68.4392 68.7295 69.1134 69.4208 70.1406 70.1821 70.5825 71.0907 71.2132 71.2938 71.4997 71.6456 71.8473 71.9920 72.2411 72.6099 72.9454 73.0815 73.1586 73.5364 73.8611 73.9989 74.4570 74.9196 75.1479 75.4347 75.5184 75.8780 76.2472 76.4364 76.4842 76.6493 76.8203 77.0787 77.2888 77.7397 77.9181 78.0389 78.3833 78.4395 78.8182 79.2071 79.3166 79.3929 79.4906 79.8197 80.0233 80.1234 80.5014 80.6970 80.9150 81.2216 81.4292 81.6095 81.9440 82.0335 82.2328 82.3571 82.5710 82.6106 82.9896 83.0756 83.2681 83.3785 83.5050 83.8559 83.9276 84.3918 84.5005 84.7753 84.9969 85.0745 85.2508 85.3043 85.4541 85.7677 85.9475 86.0274 86.2783 86.3930 86.5416 86.6631 86.9235 87.0429 87.3003 87.3676 87.5255 87.7101 88.0595 88.2684 88.3595 88.6164 88.8509 88.9419 89.1288 89.3571 89.4806 89.4915 89.6353 89.8203 90.0182 90.0780 90.3184 90.3395 90.5016 90.8862 91.0336 91.2252 91.3689 91.7949 91.9054 92.0632 92.1492 92.4294 92.5510 92.9591 93.1795 93.3845 93.5280 93.7073 93.9148 94.3548 94.5278 94.7513 94.9779 95.1767 95.2596 95.4736 95.7880 95.8538 95.9773 96.0980 96.2904 96.4949 96.8273 96.9452 97.0772 97.3728 97.5531 97.6026 97.8742 98.0224 98.1073 98.3086 98.5647 98.9112 99.0084 99.1763 99.3910 99.5956 99.8441 100.0018 100.0605 100.3021 100.6534 100.7484 100.8103 101.0768 101.2894 101.6200 101.9078 102.0762 102.2181 102.4065 102.6358 102.6798 102.9583 103.2444 103.6678 103.8826 104.0291 104.1797 104.6463 104.8793 105.0621 105.3936 105.6865 105.8619 105.9264 106.3880 106.6655 106.8856 107.2203 107.4187 107.5223 107.8981 108.3157 108.3689 108.4618 108.7076 108.7421 108.9930 109.3132 109.5213 109.7696 110.1157 110.2941 110.3068 110.3239 110.4992 110.8135 110.9446 111.1217 111.2818 111.4946 111.7678 111.9020 111.9944 112.3092 112.7322 112.8110 113.2005 113.2341 113.5431 113.6443 114.1938 114.4969 114.7798 115.0241 115.1026 115.2160 115.6745 115.7768 116.0304 116.0589 116.3732 116.5675 116.7586 117.0829 117.4829 117.6304 117.6531 117.9072 118.2392 118.3456 118.5456 119.0230 119.3669 119.6020 119.9801 120.4807 120.9114 121.0903 121.5138 121.5500 121.9026 122.0293 122.5437 123.0022 123.1479 123.3748 123.4859 124.6799 124.8535 125.1593 125.1628 125.6934 126.1245 126.2351 126.4593 126.7326 127.1188 127.5893 127.8304 128.1339 128.3429 128.6710 128.8148 129.0975 129.6405 130.0310 130.3187 130.5488 130.6989 130.9452 131.2504 131.9725 132.2525 132.6499 132.8068 132.9486 133.3417 133.4716 133.7053 133.9879 134.3440 134.6616 135.0266 135.4066 135.6248 135.7863 136.0590 136.5506 136.8606 137.4833 137.8276 138.1178 138.1801 138.3052 139.0074 139.1892 139.6362 139.7579 140.2910 140.4600 140.6849 140.8099 141.0928 141.4258 141.8719 142.3440 142.5292 142.6109 142.9626 143.7449 143.9463 144.3849 144.6050 145.5369 145.9393 146.3230 146.5250 146.8795 147.1415 147.3974 147.9405 148.1772 148.7029 148.8070 148.9891 149.2672 149.3945 149.7384 150.0239 150.1615 150.4918 150.7757 150.9342 151.3331 151.7791 151.9831 152.2420 152.3189 152.5567 152.7173 153.2484 153.6605 153.7982 154.0352 154.3872 154.8434 154.9147 155.5607 155.9842 156.4084 157.5473 157.7264 158.2460 158.5702 158.9192 159.1580 160.7744 162.0084 162.5886 162.8823 163.1519 163.3428 164.3359 164.6385 165.3607 166.0245 167.2021 167.3349 167.7973 167.9990 168.9737 170.4431 172.0621 172.4554 172.9306 173.1197 174.3756 174.6825 174.8709 175.2364 175.6091 176.1802 176.5782 177.2813 177.6616 177.8879 178.0792 178.4234 179.0860 179.1773 179.5799 181.1628 181.2287 181.8916 182.4869 182.6892 182.8074 183.5866 184.8051 185.1205 185.3442 185.6213 185.7003 186.4029 186.6018 187.1788 188.2845 188.7422 188.7959 189.1801 189.4995 190.0176 191.5188 192.9824 194.0342 194.7715 196.3242 197.1367 197.7318 199.1484 200.3609 201.7996 201.9299 202.2226 204.0425 204.2196 244.0351 252.8135 257.8002 551.4783 626.0560 628.3499 631.0994 633.7284 635.5211 636.1850 637.5487 638.3221 639.8541 640.5451 896.6910 897.1179 900.4729 1194.1582 1195.1133 1195.9207 1197.3608 1198.6562 1198.8886</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="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.166813 0.178740 -0.069457 0.145884 0.352323 -0.404379 0.219837 0.012926 -0.382915 -0.135723 0.146684 -0.195012 0.178477 0.147284 0.138297 -0.238935 0.255498 0.137282 -0.155940 0.131486 0.228118 -0.392887 -0.152079 0.139624 0.120786 -0.280082 0.139277 0.148575 0.034547 0.160114 -0.075327 0.222269 0.221537 0.307099 -0.354616 -0.232194 0.253219 0.216480</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.336317 -0.064705 -0.030185 0.042183 -0.416683 0.118044 -0.379897 -0.131852 0.098618 0.349168 0.043648 -0.210048 -0.019786 0.012792 0.015795 0.405784 -0.084088 0.042505 0.501705 -0.133982 -0.343415 0.108280 0.004676 0.043047 0.034126 0.003492 0.022814 0.046168 -0.056299 0.043765 0.603309 -0.021056 -0.043541 -0.431415 0.111850 0.406784 -0.064265 0.036347</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">7.1668 0.8213 6.0695 0.8541 5.6477 8.4044 5.7802 5.9871 8.3829 7.1357 0.8533 6.1950 0.8215 0.8527 0.8617 8.2389 0.7445 0.8627 16.1559 0.8685 5.7719 8.3929 6.1521 0.8604 0.8792 6.2801 0.8607 0.8514 5.9655 0.8399 7.0753 0.7777 0.7785 5.6929 8.3546 8.2322 0.7468 0.7835</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1668 0.1787 -0.0695 0.1459 0.3523 -0.4044 0.2198 0.0129 -0.3829 -0.1357 0.1467 -0.1950 0.1785 0.1473 0.1383 -0.2389 0.2555 0.1373 -0.1559 0.1315 0.2281 -0.3929 -0.1521 0.1396 0.1208 -0.2801 0.1393 0.1486 0.0345 0.1601 -0.0753 0.2223 0.2215 0.3071 -0.3546 -0.2322 0.2532 0.2165</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1681 1.0615 3.8548 1.0144 4.1944 2.0961 4.1804 3.9096 2.1204 3.1777 0.9967 3.9844 1.0454 0.9949 0.9968 2.2806 1.0200 1.0006 2.1937 1.0157 4.2272 2.0975 3.8630 1.0102 1.0217 3.8942 1.0217 1.0146 3.8280 1.0069 3.5531 1.0744 1.0843 4.3213 2.1238 2.2910 1.0062 0.9842</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1681 1.0615 3.8548 1.0144 4.1944 2.0961 4.1804 3.9096 2.1204 3.1777 0.9967 3.9844 1.0454 0.9949 0.9968 2.2806 1.0200 1.0006 2.1937 1.0157 4.2272 2.0975 3.8630 1.0102 1.0217 3.8942 1.0217 1.0146 3.8280 1.0069 3.5531 1.0744 1.0843 4.3213 2.1238 2.2910 1.0062 0.9842</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 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="39">0.9343 0.9550 1.2615 0.9871 0.9125 0.9722 1.8843 1.3186 0.1358 0.9128 1.9592 0.9407 0.9948 0.9407 0.9296 1.2996 0.9761 0.9816 1.0366 0.9321 1.0003 1.8552 0.9342 0.1983 0.9824 0.9865 0.9389 0.9694 0.9809 0.9422 0.9779 0.8984 0.9447 0.8743 0.8357 0.9437 1.9839 1.3163 0.9416</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 5 31 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.084393685</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.342761663354</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.29887 1.25874 0.95987 -2.26513 2.31031 0.04518 5.13240 -4.97537 0.15704</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.97368</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.47490</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">308.33</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1406.34276166</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31174839</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01787835</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">-1406.01030238</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02071089</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31174839</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33245928</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.01030238</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00935817</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
