<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271936</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-6.69729"
                        y3="1.30836"
                        z3="-0.58885"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.28333"
                        y3="1.74528"
                        z3="1.9301"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.57578"
                        y3="-3.57483"
                        z3="0.0058"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.16954"
                        y3="-2.45009"
                        z3="-0.92091"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.25352"
                        y3="0.21095"
                        z3="-1.35273"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.40727"
                        y3="1.87466"
                        z3="0.53981"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.19541"
                        y3="0.29114"
                        z3="0.30294"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.81464"
                        y3="-0.87598"
                        z3="-0.32037"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.17114"
                        y3="0.32533"
                        z3="0.69977"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.21555"
                        y3="-0.17628"
                        z3="1.14609"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.49305"
                        y3="2.59862"
                        z3="-1.70678"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.07954"
                        y3="-0.31231"
                        z3="1.19137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64266"
                        y3="-1.25864"
                        z3="0.13336"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19255"
                        y3="0.77042"
                        z3="1.24556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.43523"
                        y3="0.93167"
                        z3="-0.07949"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.88953"
                        y3="-2.44953"
                        z3="-0.34179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7241"
                        y3="2.21169"
                        z3="0.42286"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.33728"
                        y3="0.26877"
                        z3="-0.93131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.49606"
                        y3="0.28604"
                        z3="0.66411"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.08568"
                        y3="0.91582"
                        z3="-0.10948"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.92841"
                        y3="2.82243"
                        z3="0.06535"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.53291"
                        y3="0.90102"
                        z3="-1.27559"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.04781"
                        y3="-0.34661"
                        z3="-0.46392"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.22082"
                        y3="1.23085"
                        z3="1.40779"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.35146"
                        y3="-0.02533"
                        z3="-0.8411"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.52385"
                        y3="1.53735"
                        z3="1.0107"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.83322"
                        y3="2.17462"
                        z3="-0.78069"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.98963"
                        y3="-4.87484"
                        z3="-0.35425"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.14519"
                        y3="-5.20617"
                        z3="0.58784"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.00268"
                        y3="-0.82306"
                        z3="2.18963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.02799"
                        y3="2.73216"
                        z3="1.08578"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.11079"
                        y3="-0.72427"
                        z3="-1.32268"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.15903"
                        y3="3.81543"
                        z3="0.45276"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.23661"
                        y3="0.39395"
                        z3="-1.93629"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.46168"
                        y3="-1.07935"
                        z3="-1.02768"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.77769"
                        y3="1.71318"
                        z3="2.2782"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.80061"
                        y3="-0.52093"
                        z3="-1.71072"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.10821"
                        y3="2.26398"
                        z3="1.58906"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.76843"
                        y3="2.65947"
                        z3="-1.05412"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.67523"
                        y3="-4.83446"
                        z3="-1.41199"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.87397"
                        y3="-5.5278"
                        z3="-0.22803"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.50386"
                        y3="-6.23249"
                        z3="0.43701"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.1572"
                        y3="-5.11297"
                        z3="1.63935"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.00484"
                        y3="-4.53526"
                        z3="0.43618"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.72285"
                        y3="2.43094"
                        z3="-2.68369"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.82317"
                        y3="3.52357"
                        z3="-1.44093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <formula concise="C18H17N5O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2880999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19212.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000271936.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271936</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 3 3 4 7 7 7 8 9 9 10 11 11 12 12 12 13 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 6 11 20 14 16 28 16 8 14 15 13 10 12 19 45 46 13 14 30 16 17 18 21 31 22 32 23 24 25 26 27 33 27 34 25 35 26 36 37 38 39 29 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4482 1.4487 1.7194 1.7266 1.1947 1.3631 1.4708 1.2071 1.3768 1.4574 1.447 1.3137 1.2416 1.4874 1.4442 1.0175 1.0174 1.5271 1.5537 1.124 1.487 1.4051 1.4067 1.3968 1.0931 1.3956 1.0911 1.4061 1.4039 1.4 1.3988 1.3979 1.0906 1.399 1.0903 1.3946 1.0947 1.3962 1.0893 1.0971 1.0973 1.0883 1.5117 1.1042 1.1065 1.0976 1.0981 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">5 5 5 6 6 11 16 8 8 14 7 10 9 1 1 45 9 9 9 13 13 14 8 8 12 2 2 7 7 7 17 3 3 4 15 15 21 15 15 22 10 10 23 1 1 25 17 17 27 18 18 27 19 19 25 19 19 26 20 20 23 20 20 24 21 21 22 3 3 3 29 29 40 28 28 28 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 3 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 11 20 11 20 20 28 14 15 15 13 12 19 45 46 46 13 14 30 14 30 30 12 16 16 7 12 12 17 18 18 4 13 13 21 31 31 22 32 32 23 24 24 25 26 26 27 33 33 27 34 34 25 35 35 26 36 36 23 37 37 24 38 38 22 39 39 29 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">121.2616 105.743 109.4317 105.7494 109.2694 103.9014 117.8153 112.4131 119.5085 127.9509 109.7106 114.5377 119.7711 118.2789 118.2794 109.112 110.2874 108.3681 115.5211 101.0608 111.0361 109.553 112.8145 125.0818 122.067 125.9216 130.022 103.9579 119.0086 120.0599 120.9285 124.3101 108.9465 126.7308 118.9514 121.3084 119.7401 119.0294 120.8624 120.1081 118.1398 119.7603 121.6801 119.8177 119.7495 120.4324 120.6855 119.3093 120.0052 120.6006 119.4525 119.9469 118.693 120.2799 121.0265 118.6109 120.7464 120.6424 120.2485 120.212 119.5378 120.3334 120.1611 119.5036 119.8045 120.1191 120.0764 109.8984 108.3993 100.0874 113.0324 113.5504 111.0025 111.3847 111.8047 111.5155 107.514 107.2013 107.1693</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 6 6 20 20 5 5 6 6 11 11 28 28 16 16 16 14 15 8 8 15 15 8 8 14 14 7 7 12 10 10 10 9 9 9 9 14 14 30 30 9 9 13 13 30 30 8 8 12 12 7 7 18 18 7 7 17 17 15 15 31 31 15 15 32 32 10 10 24 24 10 10 23 23 1 1 26 26 1 1 25 25 17 17 33 33 18 18 34 34 19 19 35 35 19 19 36 36 3 3 3 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">11 11 11 11 11 11 20 20 20 20 20 20 16 16 28 28 28 8 8 14 14 14 14 15 15 15 15 13 13 10 12 12 12 19 19 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">45 46 45 46 45 46 25 26 25 26 25 26 4 13 29 40 41 13 13 2 12 2 12 17 18 17 18 12 16 19 13 14 30 23 24 8 16 8 16 8 16 2 7 2 7 2 7 3 4 3 4 21 31 21 31 22 32 22 32 27 33 27 33 27 34 27 34 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 22 39 22 39 21 39 21 39 20 37 20 37 20 38 20 38 42 43 44 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-2.7807 132.5839 -132.5503 2.8142 112.4237 -112.2118 23.7245 -156.0549 158.6575 -21.1219 -88.8389 91.3817 0.2926 179.0753 -76.3051 47.6756 163.9599 -1.2788 -177.4958 178.7349 2.052 -5.4409 177.8762 171.1728 -9.4548 -4.3909 174.9815 -0.1365 177.6919 -175.1906 101.1417 -149.0873 -25.7684 89.1984 -98.1108 115.8265 -62.0764 1.3334 -176.5695 -114.8052 67.2919 65.6907 -117.8173 -178.3862 -1.8942 -61.1563 115.3357 66.615 -114.6397 -115.7473 62.998 179.2624 -0.5872 -0.1044 -179.954 -179.3608 0.785 -0.0006 -179.8548 0.1234 -179.9349 179.9754 -0.0828 0.0886 -179.9322 179.944 -0.0769 172.2088 -7.514 -0.3341 179.9431 -172.1394 7.6914 0.2853 -179.884 179.835 -0.6348 -0.3871 179.1431 -179.8845 0.6288 0.3375 -179.1492 -0.0377 179.9358 -179.979 -0.0055 -0.0703 179.9561 179.9506 -0.0229 0.3794 -179.1539 -179.8999 0.5667 -0.2823 179.2078 179.8867 -0.6231 -171.6361 -51.321 68.6442 67.1228 -172.5621 -52.5969 -60.4769 59.8382 179.8034</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 116099 LenC2= 16634 LenP2D= 49857.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 6.34D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 245</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00310 0.00373 0.00491 0.00527 0.00612 0.00710 0.00971 0.01041 0.01065 0.01108 0.01328 0.01547 0.01737 0.01820 0.01938 0.02026 0.02027 0.02066 0.02079 0.02085 0.02096 0.02106 0.02109 0.02115 0.02118 0.02123 0.02123 0.02128 0.02130 0.02150 0.02154 0.02974 0.03720 0.05118 0.05645 0.05707 0.05805 0.05901 0.06249 0.06344 0.07510 0.08334 0.10673 0.10908 0.11726 0.12572 0.13753 0.13921 0.14729 0.15720 0.15874 0.15935 0.15969 0.15996 0.16000 0.16000 0.16000 0.16004 0.16011 0.16012 0.16044 0.16265 0.17939 0.19659 0.21910 0.21983 0.21994 0.22045 0.22498 0.22961 0.23334 0.23675 0.24314 0.24626 0.24901 0.24923 0.24997 0.25005 0.25059 0.25096 0.25273 0.26424 0.27459 0.28517 0.28846 0.30769 0.31058 0.31224 0.31537 0.32975 0.33212 0.33563 0.33594 0.33753 0.33886 0.33977 0.33990 0.34031 0.34330 0.34432 0.34658 0.34748 0.34771 0.34890 0.35001 0.35285 0.37377 0.38397 0.39908 0.40594 0.41456 0.41604 0.42380 0.43169 0.43834 0.44745 0.44863 0.45315 0.45529 0.45843 0.45986 0.46122 0.46475 0.47028 0.48239 0.52588 0.57785 0.61012 0.85662 0.96601 1.00798 1.05923</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.64270457D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058042 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000058 0.000010 0.002859 0.000581</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.534552e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 3 3 4 7 7 7 8 9 9 10 11 11 12 12 12 13 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 6 11 20 14 16 28 16 8 14 15 13 10 12 19 45 46 13 14 30 16 17 18 21 31 22 32 23 24 25 26 27 33 27 34 25 35 26 36 37 38 39 29 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.6284 1.6283 1.8383 1.8868 1.2496 1.3845 1.5001 1.2593 1.4122 1.4261 1.4357 1.3249 1.2965 1.4933 1.4426 1.0334 1.0334 1.5131 1.5555 1.108 1.4796 1.4188 1.4185 1.4115 1.0916 1.4091 1.0922 1.4228 1.4174 1.4072 1.4028 1.4129 1.0953 1.4148 1.0954 1.4064 1.0937 1.4105 1.0941 1.0946 1.0941 1.0951 1.5306 1.1041 1.1011 1.1057 1.1034 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">5 5 5 6 6 11 16 8 8 14 7 10 9 1 1 45 9 9 9 13 13 14 8 8 12 2 2 7 7 7 17 3 3 4 15 15 21 15 15 22 10 10 23 1 1 25 17 17 27 18 18 27 19 19 25 19 19 26 20 20 23 20 20 24 21 21 22 3 3 3 29 29 40 28 28 28 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 3 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 11 20 11 20 20 28 14 15 15 13 12 19 45 46 46 13 14 30 14 30 30 12 16 16 7 12 12 17 18 18 4 13 13 21 31 31 22 32 32 23 24 24 25 26 26 27 33 33 27 34 34 25 35 35 26 36 36 23 37 37 24 38 38 22 39 39 29 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">123.7959 106.453 107.5786 106.6662 107.574 102.8941 116.1298 112.561 118.4867 128.9515 108.0705 111.1236 114.3445 108.2393 108.3328 113.4878 111.9596 109.7223 110.606 101.1802 113.2075 109.7548 113.3762 124.0864 122.5364 127.5108 127.6784 104.8108 120.4953 118.8945 120.6101 124.9367 112.9118 122.1504 119.0482 120.3293 120.6225 119.378 119.4718 121.15 124.6705 114.4507 120.8772 117.8799 117.8688 124.2353 120.9264 118.9572 120.1164 120.6699 119.2219 120.1083 119.5476 119.1765 121.2757 120.1132 118.502 121.3846 117.8791 120.2585 121.8472 117.3422 120.6777 121.9646 119.3675 120.3295 120.303 110.7119 108.4861 103.1182 111.5168 112.2601 110.3824 109.4544 110.9132 110.9898 108.2132 108.0893 109.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">5 5 6 6 20 20 5 5 6 6 11 11 28 28 16 16 16 14 15 8 8 15 15 8 8 14 14 7 7 12 10 10 10 9 9 9 9 14 14 30 30 9 9 13 13 30 30 8 8 12 12 7 7 18 18 7 7 17 17 15 15 31 31 15 15 32 32 10 10 24 24 10 10 23 23 1 1 26 26 1 1 25 25 17 17 33 33 18 18 34 34 19 19 35 35 19 19 36 36 3 3 3 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">11 11 11 11 11 11 20 20 20 20 20 20 16 16 28 28 28 8 8 14 14 14 14 15 15 15 15 13 13 10 12 12 12 19 19 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">45 46 45 46 45 46 25 26 25 26 25 26 4 13 29 40 41 13 13 2 12 2 12 17 18 17 18 12 16 19 13 14 30 23 24 8 16 8 16 8 16 2 7 2 7 2 7 3 4 3 4 21 31 21 31 22 32 22 32 27 33 27 33 27 34 27 34 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 22 39 22 39 21 39 21 39 20 37 20 37 20 38 20 38 42 43 44 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">5.9356 129.3898 -127.9983 -4.5441 118.9313 -117.6146 22.101 -156.5076 157.5305 -21.0782 -90.0663 91.325 -1.552 178.8255 -84.6428 38.0313 155.0953 0.385 -179.9288 179.7053 -0.2619 0.0599 -179.9072 179.6096 -0.2909 -0.763 179.3365 -0.3432 -179.9869 178.9053 138.4267 -110.0649 11.1595 -1.2676 178.2782 116.9602 -63.3898 0.1786 179.8286 -117.1833 62.4666 61.6774 -118.3555 -179.9114 0.0556 -60.0579 119.9091 -4.1747 176.1908 176.2132 -3.4213 -179.853 0.1762 0.0457 -179.9251 179.8527 0.0011 -0.0476 -179.8992 -0.0275 179.97 179.9432 -0.0592 0.0311 -179.9299 179.8801 -0.0809 -179.9401 0.2109 0.5417 -179.3074 179.9548 -0.214 -0.4804 179.3508 -179.168 -0.5598 -0.6558 177.9524 179.2272 0.6345 0.7148 -177.8779 0.0113 -179.9933 -179.9862 0.0092 -0.0131 179.9915 179.9475 -0.0478 0.0078 -178.5769 179.8537 1.2689 -0.1289 178.4445 -179.9551 -1.3818 -174.6049 -55.2754 66.1713 64.5016 -176.1689 -54.7222 -59.9629 59.3667</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.697286"
                                 y3="1.308356"
                                 z3="-0.588854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.283332"
                                 y3="1.745284"
                                 z3="1.930096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.575784"
                                 y3="-3.574826"
                                 z3="0.005799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.169543"
                                 y3="-2.450093"
                                 z3="-0.920914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.25352"
                                 y3="0.210953"
                                 z3="-1.352733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.407267"
                                 y3="1.874661"
                                 z3="0.53981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.195408"
                                 y3="0.29114"
                                 z3="0.302944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.814643"
                                 y3="-0.875976"
                                 z3="-0.320373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.171135"
                                 y3="0.325328"
                                 z3="0.69977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.215545"
                                 y3="-0.176279"
                                 z3="1.146085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.493051"
                                 y3="2.598621"
                                 z3="-1.706782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.079539"
                                 y3="-0.312311"
                                 z3="1.19137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.642655"
                                 y3="-1.25864"
                                 z3="0.133362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.192546"
                                 y3="0.770421"
                                 z3="1.245558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.435226"
                                 y3="0.931668"
                                 z3="-0.079491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.889533"
                                 y3="-2.449525"
                                 z3="-0.341788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.724102"
                                 y3="2.211688"
                                 z3="0.422855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.337279"
                                 y3="0.268766"
                                 z3="-0.931314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.496056"
                                 y3="0.286035"
                                 z3="0.664105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.085682"
                                 y3="0.915822"
                                 z3="-0.10948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.928406"
                                 y3="2.822432"
                                 z3="0.065348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.532911"
                                 y3="0.90102"
                                 z3="-1.275592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.047809"
                                 y3="-0.346611"
                                 z3="-0.46392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.220824"
                                 y3="1.230848"
                                 z3="1.407788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.351464"
                                 y3="-0.025331"
                                 z3="-0.841095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.523851"
                                 y3="1.537349"
                                 z3="1.010705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.833221"
                                 y3="2.174616"
                                 z3="-0.780686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.989627"
                                 y3="-4.874842"
                                 z3="-0.354247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.145187"
                                 y3="-5.206174"
                                 z3="0.587835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.002678"
                                 y3="-0.823058"
                                 z3="2.189628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.027985"
                                 y3="2.732161"
                                 z3="1.085781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.110793"
                                 y3="-0.724269"
                                 z3="-1.322684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.159033"
                                 y3="3.815429"
                                 z3="0.452757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.236606"
                                 y3="0.393952"
                                 z3="-1.936289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.461683"
                                 y3="-1.079349"
                                 z3="-1.027678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.777694"
                                 y3="1.713179"
                                 z3="2.2782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.800608"
                                 y3="-0.520934"
                                 z3="-1.710716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.108211"
                                 y3="2.263985"
                                 z3="1.589063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.768433"
                                 y3="2.659472"
                                 z3="-1.05412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.675227"
                                 y3="-4.834456"
                                 z3="-1.411988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.87397"
                                 y3="-5.527799"
                                 z3="-0.228033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.50386"
                                 y3="-6.232491"
                                 z3="0.437009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.157203"
                                 y3="-5.112971"
                                 z3="1.639347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.00484"
                                 y3="-4.535257"
                                 z3="0.436184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.722852"
                                 y3="2.430936"
                                 z3="-2.68369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.823174"
                                 y3="3.523565"
                                 z3="-1.44093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2880999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 9.337425 0.000000 9.625111 5.701501 0.000000 7.539737 5.634363 2.273761 0.000000 1.448172 10.202092 9.702285 7.579602 0.000000 1.448674 9.790676 10.520327 8.556977 2.524536 0.000000 9.984760 2.365173 4.202044 4.509444 10.579593 10.722890 0.000000 9.763205 3.495412 2.987466 3.426932 10.179150 10.620422 1.376832 0.000000 6.724399 3.091017 4.329495 3.213967 7.374688 7.401866 3.390022 3.376195 0.000000 5.938320 4.068073 4.543335 3.246049 6.546081 6.550675 4.515072 4.345399 1.241611 0.000000 1.719377 9.538342 10.302935 8.129813 2.530736 2.531222 10.160202 10.031357 7.136244 6.609916 0.000000 8.140932 2.495702 3.506543 3.254545 8.728467 8.788245 2.372837 2.369319 1.487427 2.299558 8.614925 0.000000 8.755894 3.558410 2.320660 2.411456 9.138387 9.585607 2.200368 1.313721 2.473784 3.219693 9.189902 1.527095 0.000000 9.093050 1.194652 4.560545 4.543652 9.812863 9.688851 1.457382 2.355794 2.466370 3.538534 9.354048 1.553715 2.378329 0.000000 11.150523 3.054678 5.337806 5.774790 11.779956 11.896109 1.446956 2.439650 4.710993 5.887342 11.173811 3.797790 3.555448 2.609860 0.000000 8.470096 4.969965 1.363107 1.207075 8.626092 9.397483 3.639228 2.486476 3.147963 3.436971 9.047073 2.637112 1.486999 3.819105 4.906445 0.000000 11.501638 2.906315 6.600726 6.890985 12.272697 12.136613 2.457598 3.705684 5.253416 6.442426 11.424079 4.499336 4.649978 3.027023 1.405081 6.084037 0.000000 12.084237 4.437833 5.458958 6.141449 12.597982 12.929291 2.472146 2.836790 5.745107 6.888625 12.082478 4.792889 4.137239 3.857431 1.406677 5.245864 2.446366 0.000000 4.501709 5.155065 5.649734 3.925729 5.167856 5.163252 5.702914 5.524762 2.325527 1.444212 5.190870 3.663455 4.449341 4.749285 7.000889 4.467362 7.476431 7.994173 0.000000 1.726601 7.690920 8.034571 6.013005 2.596544 2.594361 8.314853 8.103712 5.015610 4.212729 2.713646 6.419538 7.075152 7.404720 9.520968 6.861685 9.909314 10.475314 2.775109 0.000000 12.732969 4.233686 7.737815 8.121405 13.512733 13.377726 3.732716 4.850002 6.621361 7.822806 12.549228 5.882691 5.918398 4.422702 2.413618 7.304076 1.396842 2.804278 8.818355 11.179260 0.000000 13.254269 5.389633 6.800608 7.501909 13.803906 14.091566 3.742012 4.230328 7.012682 8.189241 13.143191 6.107155 5.528461 5.021157 2.414928 6.629167 2.806130 1.395639 9.255424 11.676975 2.419787 0.000000 4.009140 6.207125 5.658588 3.594147 4.334613 4.994637 6.322386 5.888054 3.175048 2.445060 4.699871 4.447040 4.815495 5.624180 7.601158 4.465403 8.230059 8.420620 1.406098 2.423281 9.533908 9.695648 0.000000 4.009785 5.552764 6.933075 5.318129 4.992324 4.323677 6.578128 6.622093 3.259119 2.463664 4.720044 4.573981 5.610271 5.435337 7.804909 5.788022 8.065605 8.924020 1.403932 2.424673 9.383160 10.121495 2.453895 0.000000 2.710208 7.405072 6.960489 4.834698 2.956270 3.854193 7.639650 7.235181 4.469047 3.715597 3.495845 5.805951 6.196780 6.914579 8.871404 5.796039 9.432270 9.693625 2.409381 1.400038 10.705472 10.932362 1.394632 2.813149 0.000000 2.708292 6.872136 8.021827 6.212153 3.846590 2.941022 7.851173 7.838967 4.528997 3.728235 3.519770 5.903547 6.827377 6.764120 9.045465 6.857779 9.291121 10.130283 2.407877 1.398844 10.573307 11.308583 2.811143 1.396244 2.429166 0.000000 13.559566 5.313582 7.830408 8.393229 14.234447 14.304726 4.237384 5.066258 7.394094 8.603592 13.365140 6.571048 6.290048 5.254835 2.790515 7.543390 2.428635 2.427508 9.627542 12.003971 1.397902 1.398987 10.202533 10.332664 11.399149 11.515132 0.000000 9.867908 7.121655 1.470801 2.746670 9.737133 10.810317 5.655505 4.395766 5.431398 5.402802 10.661729 4.818060 3.706902 5.989606 6.757455 2.427414 8.047925 6.759570 6.310442 8.396492 9.155087 8.058378 6.067767 7.623130 7.230631 8.566080 9.166477 0.000000 9.314167 7.484794 2.441680 3.142117 9.145462 10.142896 6.439037 5.323162 5.532695 5.172732 10.318695 5.080758 4.357287 6.451146 7.687562 3.087711 8.874788 7.895582 5.974677 7.897694 10.080677 9.239436 5.757322 7.181025 6.824642 8.051498 10.249248 1.511655 0.000000 8.458861 2.881634 3.559464 3.700921 9.043357 8.984807 3.099851 3.096146 2.217274 2.535314 9.114596 1.123961 2.197165 2.201415 4.473293 3.011024 5.116656 5.451708 3.974726 6.736299 6.485750 6.750087 4.865672 4.761068 6.203909 6.124043 7.197503 4.784185 4.805730 0.000000 10.948199 2.174996 6.852571 6.964325 11.814195 11.480348 2.695293 4.058093 4.855354 5.996438 10.886158 4.239492 4.745882 2.691243 2.182998 6.223962 1.093134 3.442563 6.980290 9.369454 2.158942 3.899207 7.870659 7.409646 9.029495 8.635225 3.415246 8.316958 8.982231 4.796931 0.000000 12.004199 4.967273 4.731472 5.569725 12.399669 12.919952 2.709690 2.509970 5.752455 6.813051 12.076354 4.768772 3.799158 4.164869 2.178083 4.664515 3.437482 1.091139 7.926676 10.398551 3.895409 2.160139 8.212362 8.982973 9.500250 10.167890 3.415268 5.928671 7.166790 5.405803 4.349722 0.000000 13.139837 4.635633 8.707572 9.010805 14.005307 13.704695 4.607182 5.813085 7.232762 8.414204 12.892613 6.586733 6.800431 5.062966 3.401599 8.224876 2.152186 3.894836 9.349431 11.626154 1.090558 3.408923 10.145384 9.776188 11.264814 10.937320 2.160597 10.143709 11.006850 7.149845 2.472965 4.985966 0.000000 14.028723 6.427282 7.181073 7.998164 14.503027 14.925367 4.621257 4.876234 7.863087 9.014713 13.907434 6.941940 6.189249 5.975652 3.403611 7.135344 3.896460 2.152461 10.074642 12.467893 3.408145 1.090333 10.415637 11.010953 11.647258 12.177868 2.160764 8.323929 9.603306 7.574045 4.989527 2.479115 4.309897 0.000000 4.882011 6.264355 4.857635 2.672872 4.973152 5.970092 5.970885 5.327406 3.194339 2.663389 5.499143 4.248856 4.269163 5.500100 7.246420 3.684898 8.035576 7.915207 2.174301 3.421866 9.317306 9.213362 1.094656 3.441628 2.171875 3.905720 9.851118 5.174052 5.000672 4.734822 7.817295 7.586534 10.023337 9.851548 0.000000 4.873098 5.073085 7.216618 5.862561 5.955953 4.947830 6.449944 6.688089 3.348391 2.700379 5.519780 4.490218 5.742084 5.163180 7.628609 6.135226 7.743885 8.845343 2.172870 3.415202 9.051151 9.998820 3.440192 1.089323 3.902457 2.164838 10.096504 8.032715 7.593739 4.553192 6.984086 9.007538 9.360384 10.944792 4.338998 0.000000 2.863959 8.280909 7.275373 5.078603 2.584683 4.195046 8.285564 7.749268 5.287591 4.597040 3.549085 6.560622 6.742438 7.701387 9.490605 6.162072 10.136047 10.198424 3.406161 2.170136 11.377357 11.430658 2.158053 3.910182 1.097084 3.423340 11.978185 7.370437 6.993408 6.998721 9.815655 9.921078 11.983255 12.074039 2.499788 4.999489 0.000000 2.860369 7.417564 9.015222 7.274129 4.179887 2.556983 8.631124 8.733666 5.378099 4.615622 3.590593 6.714440 7.752557 7.459878 9.779383 7.868818 9.901371 10.928928 3.404583 2.168663 11.155290 12.065639 3.908351 2.159274 3.423347 1.097258 12.174625 9.587645 9.024264 6.872662 9.162017 11.037933 11.430177 12.973806 5.002932 2.491908 4.328849 0.000000 14.536128 6.310913 8.850921 9.441232 15.223123 15.279346 5.325709 6.130074 8.459379 9.674412 14.276540 7.656045 7.367962 6.320407 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3.402065 4.032649 9.501529 10.648639 7.500688 6.346522 6.571510 6.138973 10.883694 6.174524 5.425765 7.547525 8.717025 4.105959 9.931563 8.846330 6.819941 8.508238 11.113227 10.165438 6.475101 8.001608 7.413936 8.766976 11.224749 2.167902 1.097598 5.882457 10.065958 8.059861 12.056330 10.462175 5.703793 8.467230 7.463019 9.732285 12.236066 2.600680 2.567673 0.000000 9.653100 7.186141 2.654570 3.708452 9.602891 10.356505 6.342009 5.371649 5.528626 5.147686 10.718727 4.908943 4.396638 6.237948 7.602207 3.399286 8.717055 7.899657 6.094272 8.178789 9.937549 9.236591 6.116700 7.190878 7.236349 8.156851 10.175200 2.173488 1.098091 4.406925 8.765585 7.250682 10.823414 9.655533 5.499245 7.457753 7.542521 9.063476 11.206983 3.107501 2.570307 1.770860 0.000000 8.222071 7.244932 2.786984 2.624375 8.048151 9.060290 6.399527 5.343329 4.938606 4.421430 9.252296 4.769509 4.223405 6.247286 7.729651 2.923041 8.851114 8.072866 5.051785 6.831199 10.116472 9.449919 4.746437 6.253204 5.759407 7.042021 10.389339 2.172095 1.100968 4.570024 8.863784 7.417426 11.002514 9.891772 4.025989 6.751221 5.927210 8.024741 11.443577 2.515529 3.116708 1.769628 1.769661 0.000000 2.376800 10.142410 10.591029 8.359287 2.642230 3.341978 10.576889 10.367485 7.668532 7.196887 1.017485 9.133389 9.567155 9.883351 11.555620 9.340868 11.863029 12.377098 5.802942 3.406237 12.952405 13.417848 5.113520 5.517663 3.879676 4.391202 13.691393 10.875800 10.596886 9.696469 11.396497 12.322451 13.330307 14.127080 5.763856 6.379639 3.654482 4.570706 14.584412 10.446756 11.969840 11.111687 11.087576 9.537144 0.000000 2.376769 9.871907 11.091559 8.956886 3.341613 2.642609 10.670598 10.653597 7.685112 7.199097 1.017438 9.170377 9.849779 9.802052 11.632842 9.816912 11.770059 12.598811 5.799717 3.404697 12.859364 13.612130 5.494196 5.133096 4.366213 3.904159 13.738730 11.521891 11.176750 9.660126 11.169523 12.667977 13.122840 14.412400 6.354542 5.785787 4.530070 3.702499 14.622287 11.228685 12.611052 11.774592 11.524041 10.115393 1.657816 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2412023 0.0605217 0.0518988</array>
                  </module>
               </module>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6478 4.0593 -5.1923</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.0003 28.0351 4.9652 -9.6478 4.0593 -5.1923</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">752.6603 -108.2477 -14.8487 50.7927 106.0680 -121.7382 37.6768 -7.8985 -17.9665 45.6767</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-6.844855"
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                                 z3="-1.08135">
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                              </property>
                           </atom>
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                                 x3="1.732598"
                                 y3="1.995391"
                                 z3="1.311564">
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                                 x3="1.731739"
                                 y3="-3.762761"
                                 z3="-0.234491">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.182467"
                                 y3="-3.139948"
                                 z3="0.968656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.92958"
                                 y3="1.254614"
                                 z3="-2.60911">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.947042"
                                 y3="1.473649"
                                 z3="0.068479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.936646"
                                 y3="0.180745"
                                 z3="0.300265">
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                           </atom>
                           <atom elementType="N"
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                                 x3="2.719863"
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                           </atom>
                           <atom elementType="N"
                                 id="a9"
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                                 y3="-0.000944"
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                           </atom>
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                                 x3="-1.426958"
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                                 z3="1.235551">
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                                 x3="-6.751647"
                                 y3="3.6439"
                                 z3="-1.199762">
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                              </property>
                           </atom>
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                                 y3="-0.33873"
                                 z3="1.15008">
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                           </atom>
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                                 id="a13"
                                 x3="1.519697"
                                 y3="-1.508314"
                                 z3="0.522902">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.835329"
                                 y3="0.800294"
                                 z3="0.961304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.180293"
                                 y3="0.762165"
                                 z3="-0.119814">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="0.932948"
                                 y3="-2.864818"
                                 z3="0.452857">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a17"
                                 x3="4.43948"
                                 y3="2.140504"
                                 z3="0.094571">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.143465"
                                 y3="-0.063801"
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                           </atom>
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                                 id="a19"
                                 x3="-2.668585"
                                 y3="0.631147"
                                 z3="0.595893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.148373"
                                 y3="1.347166"
                                 z3="-0.398576">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.671174"
                                 y3="2.680951"
                                 z3="-0.333523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.366269"
                                 y3="0.496928"
                                 z3="-1.173332">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a23"
                                 x3="-2.857382"
                                 y3="0.722664"
                                 z3="-0.811346">
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                           </atom>
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                                 id="a24"
                                 x3="-3.736169"
                                 y3="0.890588"
                                 z3="1.491453">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.117108"
                                 y3="1.086403"
                                 z3="-1.31989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.004695"
                                 y3="1.254981"
                                 z3="0.993761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.639138"
                                 y3="1.869722"
                                 z3="-0.966871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.217581"
                                 y3="-5.169043"
                                 z3="-0.32558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.600079"
                                 y3="-5.967222"
                                 z3="0.923181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.585487"
                                 y3="-0.481423"
                                 z3="2.229077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.695536"
                                 y3="2.771622"
                                 z3="0.58422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="4.92384"
                                 y3="-1.122106"
                                 z3="-0.911259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a33"
                                 x3="5.869511"
                                 y3="3.745347"
                                 z3="-0.16771">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="7.107703"
                                 y3="-0.142952"
                                 z3="-1.663881">
                              <property dictRef="g:atomicType">
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                                 id="a35"
                                 x3="-2.017401"
                                 y3="0.505451"
                                 z3="-1.477234">
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                           </atom>
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                                 id="a36"
                                 x3="-3.550583"
                                 y3="0.798356"
                                 z3="2.565695">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.310431"
                                 y3="1.145986"
                                 z3="-2.395629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.856149"
                                 y3="1.437628"
                                 z3="1.656114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.591544"
                                 y3="2.299214"
                                 z3="-1.294986">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.122711"
                                 y3="-5.13324"
                                 z3="-0.463707">
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                                 id="a41"
                                 x3="1.70622"
                                 y3="-5.555463"
                                 z3="-1.233492">
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                           </atom>
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                                 y3="-7.022631"
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                           </atom>
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                                 id="a43"
                                 x3="2.690478"
                                 y3="-5.939451"
                                 z3="1.089697">
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                                 id="a44"
                                 x3="1.088545"
                                 y3="-5.572072"
                                 z3="1.816582">
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                           </atom>
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                                 id="a45"
                                 x3="-6.874875"
                                 y3="3.910664"
                                 z3="-2.19049">
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                              </property>
                           </atom>
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                                 id="a46"
                                 x3="-7.467258"
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                                 z3="-0.572635">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2880999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 8.906876 0.000000 10.264066 5.962097 0.000000 8.550433 5.491517 2.345132 0.000000 1.628404 9.536968 10.287435 8.811135 0.000000 1.628275 9.773070 11.008659 9.076575 2.872749 0.000000 10.012344 2.401124 4.158005 4.604630 10.342150 10.962663 0.000000 10.090326 3.565753 2.768227 3.611215 10.306313 10.995307 1.412151 0.000000 6.802143 3.099237 4.402472 3.199851 7.249197 7.637236 3.404869 3.416075 0.000000 6.090863 3.600735 5.329368 3.639814 6.784510 6.732172 4.463606 4.552387 1.296481 0.000000 1.838271 9.000375 11.303018 9.689001 2.779677 2.783415 10.397429 10.709475 7.446795 6.757644 0.000000 8.242634 2.521317 3.810807 2.971746 8.735476 8.991271 2.363735 2.373919 1.493287 2.303514 8.849002 0.000000 9.141260 3.597674 2.387705 2.399644 9.425155 9.935681 2.215904 1.324902 2.491809 3.514729 9.895858 1.513064 0.000000 8.974476 1.249596 4.718276 4.426857 9.475119 9.846081 1.426083 2.360756 2.493399 3.316453 9.300132 1.555460 2.370969 0.000000 11.116664 3.092071 5.146214 5.953564 11.395981 12.149647 1.435679 2.447303 4.734249 5.789684 11.356848 3.781314 3.556252 2.582466 0.000000 9.204289 4.999845 1.384491 1.259324 9.389607 9.890615 3.648773 2.478302 3.185549 4.001165 10.205271 2.624276 1.479623 3.808656 4.901858 0.000000 11.350201 2.971421 6.502975 7.071746 11.719651 12.404487 2.478200 3.751553 5.357899 6.262224 11.365598 4.534038 4.692811 3.054340 1.418788 6.121878 0.000000 12.138569 4.487898 5.058870 6.387183 12.285670 13.206125 2.457952 2.794651 5.725672 6.873182 12.467531 4.756889 4.104757 3.825313 1.418532 5.199123 2.464709 0.000000 4.652780 4.663020 6.273661 4.532206 5.368131 5.371227 5.631063 5.714353 2.303046 1.442627 5.382607 3.637358 4.703651 4.521877 6.887418 5.021282 7.283822 7.958237 0.000000 1.886832 7.119869 8.571710 6.831085 2.840374 2.840191 8.198564 8.280879 4.944126 4.204690 2.913310 6.367144 7.312048 7.135855 9.351147 7.446356 9.633250 10.394188 2.766044 0.000000 12.568438 4.323041 7.553170 8.357251 12.883777 13.677536 3.759037 4.886236 6.735017 7.658838 12.490160 5.925884 5.959711 4.463984 2.439290 7.336534 1.411530 2.826485 8.638118 10.901642 0.000000 13.276716 5.467266 6.364373 7.791080 13.394594 14.400241 3.746168 4.203662 7.027446 8.160182 13.490138 6.095725 5.512482 5.017780 2.441053 6.592936 2.832213 1.409051 9.207429 11.571954 2.440981 0.000000 4.142355 5.214834 6.442968 5.024275 4.483048 5.219455 5.924535 5.961014 2.786573 2.537861 4.883624 4.277740 5.090806 5.016956 7.071679 5.369808 7.488334 8.039611 1.422794 2.410191 8.763530 9.233511 0.000000 4.139071 5.582147 7.384481 5.398827 5.210086 4.482885 6.815370 6.933821 3.560864 2.404782 4.890447 4.705439 5.858068 5.597392 8.079793 6.081317 8.387778 9.208759 1.417418 2.403121 9.748540 10.455396 2.470496 0.000000 2.832619 6.478415 7.674731 6.211351 3.098448 4.092178 7.293871 7.337683 4.189474 3.799155 3.673692 5.678111 6.473176 6.381003 8.390004 6.652657 8.736534 9.348866 2.444525 1.407240 9.966241 10.500959 1.406355 2.843784 0.000000 2.828841 6.785302 8.489163 6.524562 4.084833 3.092146 8.043620 8.157151 4.749161 3.718696 3.683791 6.014786 7.101071 6.855197 9.265362 7.247133 9.528124 10.381683 2.450486 1.402763 10.852154 11.600420 2.855299 1.410545 2.483790 0.000000 13.484604 5.411210 7.506251 8.682013 13.681572 14.628242 4.262244 5.078890 7.471572 8.513016 13.509813 6.598184 6.311832 5.285652 2.826677 7.549311 2.457331 2.453736 9.518928 11.812766 1.412861 1.414795 9.566808 10.707430 10.790506 11.823740 0.000000 10.691420 7.367129 1.500094 2.784315 10.623282 11.325677 5.653945 4.267194 5.484085 6.246177 11.913889 5.068506 3.769898 6.137644 6.633191 2.448761 7.999165 6.454431 7.042272 9.109977 9.025350 7.702655 7.180077 8.034947 8.281193 9.040214 8.907791 0.000000 11.655406 7.973180 2.493428 3.342606 11.721223 12.134437 6.322336 4.978971 6.332925 6.940057 12.908596 5.690586 4.477560 6.771711 7.282169 3.207986 8.630412 7.086552 7.865562 10.039367 9.640747 8.300432 8.223874 8.707929 9.352604 9.787146 9.506950 1.530620 0.000000 8.451501 2.879636 4.260310 3.040752 9.104840 9.016348 3.112352 3.126502 2.149925 2.366808 9.088936 1.107998 2.199611 2.193662 4.470619 2.992701 5.126781 5.463414 3.807110 6.566997 6.513965 6.778717 4.748405 4.593824 6.096528 5.982578 7.238001 5.375834 5.729637 0.000000 10.714253 2.232642 6.872041 7.080492 11.197846 11.726054 2.714625 4.117152 4.999691 5.737763 10.634242 4.291758 4.801655 2.736548 2.183706 6.278424 1.091567 3.453579 6.714447 9.011642 2.180279 3.923777 7.006181 7.719560 8.216021 8.840925 3.447332 8.367924 8.992954 4.791687 0.000000 12.130088 4.984351 4.197688 5.803459 12.207992 13.166527 2.667237 2.408862 5.658131 6.846868 12.614081 4.682586 3.714049 4.091579 2.174793 4.563450 3.448322 1.092220 7.936644 10.383141 3.918613 2.184160 7.997535 9.209762 9.315752 10.385348 3.449112 5.518792 6.155299 5.393839 4.348138 0.000000 12.892960 4.729128 8.573057 9.237157 13.265780 14.004055 4.639729 5.862065 7.379313 8.202751 12.663691 6.647345 6.855566 5.120804 3.428576 8.273394 2.165480 3.921811 9.120330 11.278224 1.095341 3.436607 9.257945 10.157341 10.398561 11.216029 2.179209 10.056427 10.665462 7.178516 2.497940 5.013907 0.000000 14.100864 6.505194 6.636804 8.310164 14.138316 15.240073 4.621728 4.829356 7.850443 9.023179 14.374882 6.916079 6.154027 5.964834 3.431197 7.072251 3.927562 2.166151 10.063877 12.410997 3.436262 1.095359 10.038876 11.340807 11.297169 12.479082 2.180880 7.857873 8.423119 7.603223 5.019122 2.508873 4.346323 0.000000 5.016735 4.905079 5.815333 4.757972 5.096262 6.203812 5.273283 5.261748 2.500679 2.786257 5.686821 3.938755 4.535070 4.569128 6.349795 4.877349 6.843631 7.219763 2.176625 3.416866 8.071868 8.389180 1.093689 3.451898 2.184269 3.948612 8.778233 6.632594 7.793821 4.635266 6.482497 7.151930 8.626423 9.150016 0.000000 5.017995 5.560372 7.519824 5.422635 6.197128 5.101074 6.899113 7.040825 3.848644 2.560888 5.702859 4.707831 5.933083 5.619797 8.184114 6.163196 8.470474 9.346165 2.164717 3.411895 9.848372 10.602600 3.448285 1.094050 3.937219 2.189504 10.837770 8.167295 8.660266 4.342605 7.766999 9.359126 10.241799 11.505410 4.333788 0.000000 2.931546 7.140235 8.079241 6.835768 2.630079 4.405012 7.792282 7.805127 4.901312 4.718803 3.691775 6.389168 7.039427 7.011338 8.798809 7.189816 9.151563 9.671316 3.451075 2.175049 10.307319 10.766021 2.191005 3.937563 1.094595 3.461480 11.066083 8.644282 9.825800 6.928664 8.695844 9.623895 10.740183 11.513931 2.551807 5.031198 0.000000 2.934496 7.617014 9.391192 7.322395 4.402031 2.625588 8.985062 9.111753 5.719729 4.599759 3.718276 6.900924 8.022834 7.749051 10.214712 8.127159 10.437071 11.360234 3.454714 2.175059 11.763660 12.580866 3.948689 2.195605 3.464711 1.094096 12.774935 9.879923 10.533961 6.745793 9.703772 11.373294 12.088963 13.475240 5.042104 2.559618 4.346368 0.000000 14.446204 6.419786 8.497617 9.754168 14.617836 15.620123 5.357313 6.145227 8.547622 9.584070 14.406400 7.691375 7.393869 6.361730 3.921757 8.605758 3.448414 3.445213 10.565420 12.806850 2.181273 2.182735 10.578254 11.750129 11.771323 12.844999 1.095080 9.866205 10.447577 8.320805 4.351259 4.355378 2.515442 2.516816 9.776636 11.887154 12.008262 13.794628 0.000000 9.857093 7.520685 2.125964 2.473461 9.754089 10.442946 6.061380 4.747528 5.239445 5.872373 11.173037 5.103031 4.008124 6.338024 7.165056 2.577268 8.476646 7.140834 6.491706 8.353696 9.584569 8.437084 6.579774 7.416206 7.575822 8.320089 9.579064 1.104129 2.191255 5.394873 8.737853 6.272188 10.580295 8.667959 6.115731 7.606195 7.925513 9.133276 10.569572 0.000000 11.288084 7.968275 2.052422 3.775090 11.083615 12.012036 6.063864 4.660757 6.185888 7.060444 12.496597 5.807726 4.415782 6.725285 6.875590 3.268225 8.274199 6.496370 7.794852 9.763648 9.185277 7.638791 7.773001 8.865467 8.833629 9.817290 8.918416 1.101087 2.198192 6.244302 8.752246 5.487401 10.245680 7.658755 7.117545 9.079582 9.080753 10.697784 9.815129 1.810619 0.000000 12.159444 9.043421 3.445415 4.158779 12.155851 12.576427 7.403994 6.045003 7.248481 7.797461 13.510302 6.712404 5.525400 7.843226 8.351548 4.187552 9.712093 8.100138 8.622422 10.630974 10.703275 9.279293 8.934369 9.404335 9.976673 10.405410 10.521744 2.166295 1.105739 6.734749 10.085788 7.132515 11.737902 9.334218 8.532949 9.370786 10.408516 11.112654 11.440056 2.554966 2.534889 0.000000 12.478708 7.995528 2.722247 4.013188 12.569059 13.005912 6.175807 4.856799 6.757033 7.452031 13.646829 5.913723 4.618112 6.794993 6.970948 3.598311 8.326761 6.628724 8.493300 10.805430 9.231545 7.749820 8.875612 9.386833 10.075314 10.534930 8.989136 2.183108 1.103390 5.959802 8.783418 5.674375 10.270474 7.790601 8.383914 9.302013 10.552897 11.304289 9.878398 3.107485 2.552139 1.789636 0.000000 11.218675 7.611592 2.809662 2.872226 11.422816 11.590508 6.229735 4.992445 5.950445 6.387177 12.470008 5.283884 4.286447 6.472730 7.309657 3.035322 8.583584 7.306970 7.354321 9.575068 9.681726 8.580601 7.880358 8.071528 9.015075 9.187670 9.692109 2.183562 1.102713 5.132049 8.827930 6.477098 10.658769 8.821521 7.578418 7.916125 9.592913 9.868659 10.673705 2.514981 3.112033 1.787687 1.797086 0.000000 2.374080 9.487952 11.695349 10.221529 2.689393 3.491637 10.788053 11.098140 7.950771 7.394014 1.033387 9.381530 10.353582 9.771174 11.679789 10.670358 11.677739 12.739705 6.017644 3.572574 12.742207 13.711896 5.310898 5.703423 4.042236 4.548591 13.721925 12.304747 13.382541 9.720083 10.987721 12.890884 12.904974 14.567828 5.974886 6.584731 3.776493 4.685090 14.583414 11.564610 12.812439 13.972073 14.116669 13.015182 0.000000 2.375308 9.612312 12.071776 10.348697 3.497652 2.695032 11.133322 11.473372 8.151053 7.349809 1.033370 9.509681 10.621993 9.971559 12.110344 10.926477 12.076845 13.265055 6.005045 3.563210 13.211418 14.294408 5.688493 5.305113 4.532863 4.038937 14.278874 12.665794 13.591839 9.654151 11.294813 13.430314 13.346324 15.204465 6.562133 5.978541 4.658816 3.790996 15.177086 11.912000 13.296471 14.185037 14.341253 13.093360 1.728280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2140935 0.0586106 0.0493930</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 300 300 300 300 301 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 116099 LenC2= 16247 LenP2D= 48599.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 7.33D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.13242983660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1739.17205742614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.960372410457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1740.72599085276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.553933426620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.37549190587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649501053109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.73261649492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.357124589052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.89714488147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164528386545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.92962800427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032483122807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.94635372590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016725721627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.94931468435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002960958447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.94985498506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000540300711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.94994364566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088660601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.94998156932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037923664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.94999463147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013062148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95017458638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179954908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018038652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005800137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95017732159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003064930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018192180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004600209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018212859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018213703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018213731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018213749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.95018213749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1741.95018214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.737181338623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.547129633550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.336036701615e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353298 IEndB=      353298 NGot=   939524096 MDV=   939297995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297995 LenY=   939187330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.11774658e+00 -6.40805297e-01 -3.37002724e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.087789856 0.059162109 -0.043994545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152012 0.065754873 0.047920930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017101165 0.000908257 0.007852568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064593934 0.006516228 -0.033076566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067815903 -0.141891824 -0.095828863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.087319206 0.070242047 0.145319710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105330 0.019286765 0.005941086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864259 -0.017635714 -0.010144539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032936780 0.024312805 -0.026396040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042177572 -0.023584490 0.026877625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939417 0.035320036 -0.030928677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009569391 -0.001132935 0.005171853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007568940 0.007093131 0.007154281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009237089 -0.067839003 -0.046895159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017042182 -0.008552978 0.007103412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055932245 0.004541309 0.023564580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006415497 0.007728054 0.007302588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004415390 -0.010231885 -0.002855272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016592657 -0.002510393 0.002240837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053311289 -0.013724250 0.015924386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002486297 0.008515355 0.002970866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006028755 -0.004193526 -0.005847810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004695705 -0.005222272 -0.003133653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397914 -0.000226810 0.003037038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005977612 -0.006071515 -0.012936210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006899224 0.012100758 0.008598867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010132440 0.005505487 -0.002790929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009746650 -0.008326987 -0.003489973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011371220 -0.001615143 0.004956831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005097679 0.003912544 -0.008290169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815549 -0.002064418 -0.001229969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614130 -0.000839885 0.000914054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387120 0.002930334 0.001191674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967556 -0.001841452 -0.002059320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529075 0.000022199 0.001234233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001432500 0.000503009 0.002556868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696330 0.001054674 0.001086768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000553613 -0.001006622 -0.001535677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004124802 0.002055958 -0.001186161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096761 -0.002448928 0.000007659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006575499 -0.004185115 -0.002947923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087399 -0.004896926 -0.001938147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003865810 -0.000568181 0.003130321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668750 0.000985866 -0.001890373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002816039 -0.012286180 -0.005802625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333163 0.004445632 0.013139565</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.145319710</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029311544</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05024922095</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028573541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036514461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05031308753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027352114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05030131944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011768084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05031850776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017188318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05031931888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000811116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05032078854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001469660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05032089572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05032089705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05032089745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05032089749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05032089741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1742.05032090</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.734916652358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.407347675158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.268098159793e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353298 IEndB=      353298 NGot=   939524096 MDV=   939297995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297995 LenY=   939187330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-88.319215 -18.820531 -18.789188 -18.778131 -18.777087 -18.777031 -14.109574 -14.086367 -14.074390 -14.071632 -14.040119 -10.052059 -10.045137 -9.987342 -9.977455 -9.977282 -9.971562 -9.969356 -9.968194 -9.949989 -9.949729 -9.944744 -9.943024 -9.919881 -9.919148 -9.918655 -9.918043 -9.917160 -9.903023 -7.909994 -5.929631 -5.928617 -5.926994 -1.026159 -1.016263 -0.990894 -0.976001 -0.975181 -0.946840 -0.894942 -0.836008 -0.828792 -0.824393 -0.780118 -0.773255 -0.728349 -0.718488 -0.717778 -0.695032 -0.690350 -0.668973 -0.639219 -0.621016 -0.597449 -0.590054 -0.583529 -0.557143 -0.545009 -0.536648 -0.508917 -0.508410 -0.497254 -0.488687 -0.487089 -0.470984 -0.462839 -0.459859 -0.450681 -0.437511 -0.434446 -0.427497 -0.424806 -0.418048 -0.415050 -0.413480 -0.404587 -0.404361 -0.401606 -0.397944 -0.387199 -0.385596 -0.384937 -0.374985 -0.358815 -0.353796 -0.347016 -0.346022 -0.339852 -0.337012 -0.334108 -0.333200 -0.318166 -0.307186 -0.289710 -0.282712 -0.276288 -0.271261 -0.268800 -0.266194 -0.262204 -0.253486 -0.251567 -0.249888 -0.243512 -0.239545 -0.236932 -0.216547 -0.210680 -0.139213 -0.132932 -0.093619 -0.081341 -0.075063 -0.066018 -0.049762 -0.029996 -0.020189 -0.014474 0.000841 0.002600 0.035166 0.048891 0.056613 0.075554 0.078409 0.085285 0.085769 0.093442 0.096160 0.098323 0.111926 0.116249 0.123702 0.131326 0.131699 0.133009 0.136926 0.139497 0.145607 0.147773 0.150923 0.155905 0.158547 0.164392 0.170110 0.182695 0.184594 0.186406 0.191419 0.202829 0.209413 0.213469 0.221343 0.226401 0.230520 0.235843 0.243828 0.246746 0.250291 0.253356 0.256485 0.259977 0.269806 0.272652 0.281212 0.285107 0.290999 0.293619 0.301760 0.305323 0.308623 0.313511 0.317951 0.319266 0.325298 0.327528 0.334718 0.340972 0.345842 0.346224 0.351844 0.357046 0.360183 0.366470 0.370659 0.374542 0.378114 0.385063 0.385775 0.389359 0.393333 0.395676 0.399220 0.403433 0.410731 0.411791 0.417526 0.418901 0.422757 0.424287 0.431844 0.450080 0.454242 0.458234 0.461030 0.463730 0.467006 0.474145 0.484848 0.488061 0.492321 0.505174 0.521003 0.527333 0.544612 0.549558 0.554126 0.566468 0.571610 0.575369 0.585979 0.587958 0.600131 0.604429 0.612341 0.612981 0.618398 0.621956 0.627651 0.638576 0.648905 0.673037 0.675770 0.687117 0.695508 0.704118 0.715935 0.734099 0.743598 0.761562 0.771493 0.778557 0.785864 0.801822 0.807287 0.816843 0.821137 0.825487 0.837258 0.855507 0.863674 0.867494 0.883524 0.894622 0.899707 0.904896 0.909909 0.925042 0.932895 0.940309 0.946922 0.959366 0.964507 0.970630 0.985223 0.989396 1.003169 1.010835 1.022996 1.030674 1.042592 1.059681 1.071153 1.080971 1.092920 1.106303 1.124636 1.128609 1.145879 1.179134 1.209117 1.216307 1.221944 1.273069 1.290553 1.306468 1.353261 1.367851 1.389720 1.403445 1.432715 1.440678 1.468156 1.480153 1.493266 1.524081 1.661104 1.688774 1.737128 5.025048 5.044131 5.086850 7.337701 22.239536 22.272755 22.356414 22.434507 22.480395 22.503431 22.539215 22.541367 22.546375 22.583693 22.596022 22.603529 22.620552 22.652329 22.670347 22.674167 22.740877 22.758995 31.370165 31.393609 31.454985 31.495271 31.542508 41.420514 41.429445 41.497489 41.517990 41.534287 191.576832</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">121.098355 29.115510 29.116662 29.117029 29.118871 29.118889 22.044327 22.045911 22.046741 22.044977 22.047591 15.955837 15.955923 15.951437 15.953252 15.953349 15.956458 15.954739 15.959589 15.954355 15.954641 15.954409 15.954476 15.955754 15.955649 15.954506 15.954488 15.956105 15.956807 18.407685 17.469917 17.476113 17.477424 2.365594 2.233839 2.556070 2.304584 2.296142 2.804865 2.840261 1.826971 2.054257 1.653854 1.619311 1.854106 1.845873 1.646181 1.596758 1.735511 1.624307 2.111104 1.872448 2.075235 1.665499 1.601479 1.679526 1.608680 1.584495 1.646980 1.613881 1.436030 1.434722 1.573338 1.480272 1.589742 1.377999 2.148642 1.412425 1.629438 1.592335 1.443681 1.442517 1.673661 1.205273 1.665395 1.667911 1.891165 2.383382 1.523998 1.536362 1.624821 1.419112 1.396974 1.434210 1.521849 1.582941 1.417228 1.456073 1.472579 1.450463 1.358118 1.385348 1.827801 2.047893 1.976174 1.603757 1.981623 1.803445 1.242412 2.118105 2.239288 2.346469 2.460784 2.151150 1.140126 2.096375 1.574220 1.965106 1.923377 2.083070 3.322853 1.991123 1.540003 2.177495 1.391313 1.903295 2.527510 2.818879 2.756965 2.279007 2.314245 1.269348 2.747230 1.842359 1.771103 1.295172 1.334762 1.767230 1.185326 1.459539 2.059404 1.434262 1.231090 1.778443 1.351466 1.336036 1.465445 1.643189 2.079011 0.902624 1.640263 1.457836 1.482427 1.503983 1.669764 1.881944 1.384841 0.978134 1.621195 2.081623 1.292420 1.588379 1.482538 1.679135 1.765177 1.596530 1.748690 1.538232 1.559573 1.501723 1.607248 1.533545 1.602144 1.502826 1.414452 1.476280 1.497435 1.749089 1.663092 1.841808 1.711339 1.530681 1.732055 1.722852 1.691045 1.446232 1.852603 1.804397 1.800339 1.868064 2.082450 1.615293 1.844404 1.693150 2.004318 1.682178 1.930013 1.688487 2.191878 1.973623 1.836282 1.968159 1.656107 2.152410 1.986761 2.079980 2.134767 2.036204 2.190342 2.214710 2.280817 2.100775 2.055934 2.658938 2.373506 1.740512 1.621508 2.247820 2.358951 2.265013 2.282009 2.908721 2.232683 2.447534 2.170840 2.297168 2.029762 2.301795 2.053210 2.123114 2.662718 3.092499 2.384775 2.724268 2.728572 2.688821 2.152398 2.195893 1.985219 2.182721 1.987538 2.246049 2.260145 2.611558 2.511362 2.695095 2.570827 2.508150 2.465711 2.490660 2.388830 2.532915 2.470364 2.615927 2.563070 2.648230 2.586373 2.560554 2.621596 2.652428 2.855100 2.818349 2.806285 2.858763 2.896966 2.838585 2.871689 2.724245 2.933715 2.876870 2.907273 3.001219 2.843803 3.015445 3.025515 2.879756 2.968186 2.838002 3.038067 2.982628 2.824633 2.900925 2.714933 2.611244 2.845897 3.461279 2.724150 2.650209 2.860503 2.743209 2.727544 2.721310 2.938192 2.944395 2.815224 2.864616 2.922967 3.068757 4.761193 3.193414 4.026350 3.840715 3.565880 3.934902 3.624274 4.585318 5.035252 5.108577 5.333641 13.820192 13.869221 13.881348 29.738627 57.409765 57.410446 57.415670 57.405271 57.406556 57.410218 57.407045 57.409046 57.406013 57.402654 57.395142 57.381614 57.392534 57.383343 57.395971 57.396944 57.383808 57.381574 80.077926 80.093235 80.089127 80.047751 80.044101 105.855676 105.853890 105.848265 105.843651 105.840773 495.362321</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.734916652358D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11799.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T08:11:18.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">1.133891 -0.138870 -0.227196 -0.196673 -0.563038 -0.565148 -0.295272 0.028809 0.015561 -0.097308 -0.817768 -0.479257 0.076085 0.181664 0.441106 0.180508 -0.345007 -0.382266 0.354586 -0.106162 -0.230567 -0.199604 -0.362728 -0.382246 -0.202292 -0.202157 -0.246410 -0.252537 -0.682390 0.302399 0.293318 0.277185 0.234058 0.234103 0.290280 0.260286 0.278315 0.279522 0.235710 0.231669 0.228294 0.231764 0.232413 0.258797 0.347219 0.347354</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.77703 -14.10957 -14.08637 -14.07439 -14.07163 -14.04012 -10.05206 -10.04514 -9.98734 -9.97746 -9.97728 -9.97156 -9.96936 -9.96819 -9.94999 -9.94973 -9.94474 -9.94302 -9.91988 -9.91915 -9.91865 -9.91804 -9.91716 -9.90302 -7.90999 -5.92963 -5.92862 -5.92699 -1.02616 -1.01626 -0.99089 -0.97600 -0.97518 -0.94684 -0.89494 -0.83601 -0.82879 -0.82439 -0.78012 -0.77325 -0.72835 -0.71849 -0.71778 -0.69503 -0.69035 -0.66897 -0.63922 -0.62102 -0.59745 -0.59005 -0.58353 -0.55714 -0.54501 -0.53665 -0.50892 -0.50841 -0.49725 -0.48869 -0.48709 -0.47098 -0.46284 -0.45986 -0.45068 -0.43751 -0.43445 -0.42750 -0.42481 -0.41805 -0.41505 -0.41348 -0.40459 -0.40436 -0.40161 -0.39794 -0.38720 -0.38560 -0.38494 -0.37499 -0.35882 -0.35380 -0.34702 -0.34602 -0.33985 -0.33701 -0.33411 -0.33320 -0.31817 -0.30719 -0.28971 -0.28271 -0.27629 -0.27126 -0.26880 -0.26619 -0.26220 -0.25349 -0.25157 -0.24989 -0.24351 -0.23955 -0.23693 -0.21655 -0.21068</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.13921 -0.13293 -0.09362 -0.08134 -0.07506 -0.06602 -0.04976 -0.03000 -0.02019 -0.01447 0.00084 0.00260 0.03517 0.04889 0.05661 0.07555 0.07841 0.08528 0.08577 0.09344 0.09616 0.09832 0.11193 0.11625 0.12370 0.13133 0.13170 0.13301 0.13693 0.13950 0.14561 0.14777 0.15092 0.15591 0.15855 0.16439 0.17011 0.18269 0.18459 0.18641 0.19142 0.20283 0.20941 0.21347 0.22134 0.22640 0.23052 0.23584 0.24383 0.24675 0.25029 0.25336 0.25648 0.25998 0.26981 0.27265 0.28121 0.28511 0.29100 0.29362 0.30176 0.30532 0.30862 0.31351 0.31795 0.31927 0.32530 0.32753 0.33472 0.34097 0.34584 0.34622 0.35184 0.35705 0.36018 0.36647 0.37066 0.37454 0.37811 0.38506 0.38577 0.38936 0.39333 0.39568 0.39922 0.40343 0.41073 0.41179 0.41753 0.41890 0.42276 0.42429 0.43184 0.45008 0.45424 0.45823 0.46103 0.46373 0.46701 0.47414 0.48485 0.48806 0.49232 0.50517 0.52100 0.52733 0.54461 0.54956 0.55413 0.56647 0.57161 0.57537 0.58598 0.58796 0.60013 0.60443 0.61234 0.61298 0.61840 0.62196 0.62765 0.63858 0.64890 0.67304 0.67577 0.68712 0.69551 0.70412 0.71593 0.73410 0.74360 0.76156 0.77149 0.77856 0.78586 0.80182 0.80729 0.81684 0.82114 0.82549 0.83726 0.85551 0.86367 0.86749 0.88352 0.89462 0.89971 0.90490 0.90991 0.92504 0.93289 0.94031 0.94692 0.95937 0.96451 0.97063 0.98522 0.98940 1.00317 1.01084 1.02300 1.03067 1.04259 1.05968 1.07115 1.08097 1.09292 1.10630 1.12464 1.12861 1.14588 1.17913 1.20912 1.21631 1.22194 1.27307 1.29055 1.30647 1.35326 1.36785 1.38972 1.40344 1.43271 1.44068 1.46816 1.48015 1.49327 1.52408 1.66110 1.68877 1.73713 5.02505 5.04413 5.08685 7.33770 22.23954 22.27276 22.35641 22.43451 22.48040 22.50343 22.53921 22.54137 22.54638 22.58369 22.59602 22.60353 22.62055 22.65233 22.67035 22.67417 22.74088 22.75900 31.37017 31.39361 31.45499 31.49527 31.54251 41.42051 41.42945 41.49749 41.51799 41.53429 191.57683</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="332">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="332">0.74105 1.22736 0.97785 1.00509 1.14753 0.58284 1.79804 1.79530 1.79725 0.20886 0.21024 0.20766 0.71404 0.66968 0.71732 0.48783 0.47263 0.28849 1.13255 0.85911 0.98087 0.85389 1.26092 1.05570 1.05221 0.41295 0.21568 0.35616 1.13241 0.85925 0.95338 0.90110 1.19945 1.00352 1.20818 0.39072 0.19156 0.40847 1.13255 0.85913 0.97756 0.86254 1.03748 1.28537 1.04574 0.24334 0.42251 0.35963 1.13287 0.85889 0.98050 1.01452 1.23613 1.17661 0.84710 0.50690 0.47399 0.30789 1.13287 0.85889 0.98056 1.01422 1.05589 1.20502 0.99899 0.40874 0.49224 0.38803 1.15929 0.83084 0.83464 0.75526 1.02420 0.91332 1.10608 0.17944 0.10558 0.35866 1.16007 0.82984 0.91627 0.82910 1.05431 0.86580 0.89447 0.14639 0.01660 0.24298 1.16009 0.82994 0.91174 0.89186 0.87182 0.80567 1.11835 -0.00993 0.24432 0.22412 1.16003 0.82988 0.91298 0.86184 0.89413 0.78182 1.14814 0.01242 0.23745 0.22092 1.15964 0.83078 0.85623 0.86238 1.15786 0.82912 0.99397 0.54146 0.23416 0.25313 1.17427 0.81386 0.73157 0.68453 0.84797 0.85995 0.93643 0.04064 0.06515 0.25140 1.17432 0.81390 0.76684 0.42099 0.85539 0.90763 0.82152 0.05281 0.00527 0.15871 1.17454 0.81402 0.79171 0.25748 0.83676 0.87972 0.76471 0.11409 0.05755 0.13545 1.17437 0.81411 0.76699 0.29328 0.80563 0.93246 0.84197 -0.05262 -0.14093 0.13930 1.17455 0.81387 0.80016 0.22805 0.83068 0.86984 0.76936 0.09301 0.07913 0.13601 1.17435 0.81410 0.75180 0.55471 0.92096 0.89903 0.80635 0.11393 0.08892 0.22192 1.17435 0.81409 0.75169 0.55368 0.88507 0.94679 0.79312 0.06853 0.18731 0.20214 1.17442 0.81402 0.77470 0.35463 0.85572 0.79746 0.92041 -0.00390 0.20039 -0.05921 1.17449 0.81387 0.75628 0.58447 0.80187 0.82654 0.93077 -0.03209 0.20872 -0.02541 1.17442 0.81412 0.75591 0.53566 0.88496 0.93489 0.78367 0.01040 0.13957 0.18533 1.17442 0.81413 0.75580 0.53054 0.89841 0.91577 0.78952 0.09302 0.00726 0.22183 1.17438 0.81406 0.75706 0.54658 0.93087 0.75382 0.92449 0.09122 0.20274 0.05883 1.17442 0.81402 0.75967 0.56011 0.89757 0.74628 0.95717 0.03398 0.20701 0.16562 1.17438 0.81405 0.75509 0.55226 0.89150 0.76016 0.96387 -0.06501 0.19947 0.16575 1.17438 0.81407 0.75561 0.54275 0.93952 0.76320 0.91495 0.10025 0.20780 0.00052 1.17442 0.81417 0.75619 0.53295 0.90874 0.90629 0.78879 0.14881 0.01022 0.20264 1.17445 0.81418 0.75227 0.60900 0.95536 0.67526 0.94002 0.15909 0.04233 0.13429 1.17422 0.81441 0.72784 0.67565 0.93149 0.90514 0.88336 0.21729 0.18410 0.15043 0.49669 0.19333 0.50760 0.19506 0.51044 0.20354 0.51511 0.25328 0.51528 0.25320 0.50728 0.20645 0.50900 0.22099 0.50604 0.20874 0.50606 0.20470 0.51526 0.25170 0.51017 0.25272 0.51543 0.25353 0.50653 0.27080 0.50814 0.25998 0.50833 0.24127 0.48517 0.17616 0.48524 0.17660</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.950944 -0.180043 -0.248030 -0.225839 -0.535408 -0.535447 -0.267325 0.044165 -0.047987 -0.059621 -0.718736 -0.405770 0.022631 0.173971 0.425439 0.205349 -0.346064 -0.376763 0.171352 -0.039518 -0.218919 -0.200700 -0.254072 -0.315858 -0.211510 -0.213042 -0.243204 -0.256242 -0.663928 0.309975 0.297335 0.286021 0.231609 0.231518 0.286269 0.270009 0.285224 0.289243 0.233040 0.237112 0.231036 0.222663 0.231887 0.250396 0.338677 0.338162</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.77937374e+00 -6.84720081e-02 -7.49816031e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5227 -0.1740 -0.1906</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5301</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.5794 -146.7359 -175.3178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.2373 -9.5595 -3.8226</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.7017 24.1418 -4.4401 -21.2373 -9.5595 -3.8226</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">674.1675 -133.6945 49.4754 38.8197 162.9379 18.4845 89.7565 -14.8311 -32.4467 19.0278</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22452.1616 -4722.1025 -1264.3327 725.6956 -1156.1343 983.5257 314.6606 -582.6634 360.3354 -3362.5626 -3788.6492 -1137.7430 -117.1447 21.8309 371.2836</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1742.0503209</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.7E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.447E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.647713,17.9488352,-3.3011222,-15.7894068,-7.1072367,-2.841979</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N5O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7793737 -0.068472 -0.0749816</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271936</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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                  <atom elementType="N"
                        id="a11"
                        x3="-6.75165"
                        y3="3.6439"
                        z3="-1.19976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7930"
                        y3="-0.33873"
                        z3="1.15008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5197"
                        y3="-1.50831"
                        z3="0.5229"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.83533"
                        y3="0.80029"
                        z3="0.9613"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.18029"
                        y3="0.76217"
                        z3="-0.11981"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.93295"
                        y3="-2.86482"
                        z3="0.45286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.43948"
                        y3="2.1405"
                        z3="0.09457"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.14346"
                        y3="-0.0638"
                        z3="-0.7541"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66859"
                        y3="0.63115"
                        z3="0.59589"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.14837"
                        y3="1.34717"
                        z3="-0.39858"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.67117"
                        y3="2.68095"
                        z3="-0.33352"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.36627"
                        y3="0.49693"
                        z3="-1.17333"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.85738"
                        y3="0.72266"
                        z3="-0.81135"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.73617"
                        y3="0.89059"
                        z3="1.49145"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.11711"
                        y3="1.0864"
                        z3="-1.31989"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.00469"
                        y3="1.25498"
                        z3="0.99376"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.63914"
                        y3="1.86972"
                        z3="-0.96687"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.21758"
                        y3="-5.16904"
                        z3="-0.32558"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.60008"
                        y3="-5.96722"
                        z3="0.92318"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.58549"
                        y3="-0.48142"
                        z3="2.22908"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.69554"
                        y3="2.77162"
                        z3="0.58422"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.92384"
                        y3="-1.12211"
                        z3="-0.91126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.86951"
                        y3="3.74535"
                        z3="-0.16771"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.1077"
                        y3="-0.14295"
                        z3="-1.66388"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.0174"
                        y3="0.50545"
                        z3="-1.47723"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.55058"
                        y3="0.79836"
                        z3="2.5657"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.31043"
                        y3="1.14599"
                        z3="-2.39563"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.85615"
                        y3="1.43763"
                        z3="1.65611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.59154"
                        y3="2.29921"
                        z3="-1.29499"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.12271"
                        y3="-5.13324"
                        z3="-0.46371"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.70622"
                        y3="-5.55546"
                        z3="-1.23349"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.29715"
                        y3="-7.02263"
                        z3="0.79277"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.69048"
                        y3="-5.93945"
                        z3="1.0897"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.08855"
                        y3="-5.57207"
                        z3="1.81658"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.87488"
                        y3="3.91066"
                        z3="-2.19049"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.46726"
                        y3="4.04697"
                        z3="-0.57264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
               </bondArray>
               <formula concise="C18H17N5O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2880999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20203.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000271936-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271936</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000030 0.083905 0.025413</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.468031e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2662.2825001110</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.844855"
                                 y3="1.811816"
                                 z3="-1.08135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.732598"
                                 y3="1.995391"
                                 z3="1.311564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.731739"
                                 y3="-3.762761"
                                 z3="-0.234491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.182467"
                                 y3="-3.139948"
                                 z3="0.968656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.92958"
                                 y3="1.254614"
                                 z3="-2.60911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.947042"
                                 y3="1.473649"
                                 z3="0.068479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.936646"
                                 y3="0.180745"
                                 z3="0.300265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.719863"
                                 y3="-1.193525"
                                 z3="0.058279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.461476"
                                 y3="-0.000944"
                                 z3="0.413813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.426958"
                                 y3="0.270075"
                                 z3="1.235551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.751647"
                                 y3="3.6439"
                                 z3="-1.199762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.793003"
                                 y3="-0.33873"
                                 z3="1.15008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.519697"
                                 y3="-1.508314"
                                 z3="0.522902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.835329"
                                 y3="0.800294"
                                 z3="0.961304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.43948"
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                           <atom elementType="C"
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                                 x3="5.143465"
                                 y3="-0.063801"
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                           </atom>
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                                 id="a19"
                                 x3="-2.668585"
                                 y3="0.631147"
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.148373"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.671174"
                                 y3="2.680951"
                                 z3="-0.333523">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.366269"
                                 y3="0.496928"
                                 z3="-1.173332">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.857382"
                                 y3="0.722664"
                                 z3="-0.811346">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.736169"
                                 y3="0.890588"
                                 z3="1.491453">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.117108"
                                 y3="1.086403"
                                 z3="-1.31989">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.004695"
                                 y3="1.254981"
                                 z3="0.993761">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.639138"
                                 y3="1.869722"
                                 z3="-0.966871">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.217581"
                                 y3="-5.169043"
                                 z3="-0.32558">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.600079"
                                 y3="-5.967222"
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                           <atom elementType="H"
                                 id="a30"
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                                 y3="-0.481423"
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                           <atom elementType="H"
                                 id="a31"
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                           </atom>
                           <atom elementType="H"
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                                 y3="-1.122106"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
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                                 y3="3.745347"
                                 z3="-0.16771">
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                           <atom elementType="H"
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                                 id="a36"
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                                 id="a39"
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                                 id="a40"
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                                 id="a43"
                                 x3="2.690478"
                                 y3="-5.939451"
                                 z3="1.089697">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.088545"
                                 y3="-5.572072"
                                 z3="1.816582">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.874875"
                                 y3="3.910664"
                                 z3="-2.19049">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.467258"
                                 y3="4.046969"
                                 z3="-0.572635">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2880999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.300432 8.223875 8.707929 9.352605 9.787147 9.506950 1.530620 0.000000 8.451500 2.879636 4.260310 3.040751 9.104840 9.016349 3.112351 3.126502 2.149924 2.366808 9.088936 1.107998 2.199611 2.193662 4.470619 2.992701 5.126781 5.463414 3.807110 6.566997 6.513965 6.778717 4.748404 4.593823 6.096527 5.982578 7.238001 5.375834 5.729638 0.000000 10.714252 2.232642 6.872041 7.080491 11.197846 11.726054 2.714625 4.117152 4.999691 5.737762 10.634242 4.291758 4.801655 2.736548 2.183706 6.278424 1.091567 3.453580 6.714448 9.011642 2.180280 3.923778 7.006181 7.719560 8.216021 8.840924 3.447332 8.367924 8.992954 4.791687 0.000000 12.130087 4.984351 4.197688 5.803459 12.207992 13.166527 2.667237 2.408863 5.658131 6.846868 12.614081 4.682586 3.714050 4.091578 2.174793 4.563450 3.448322 1.092220 7.936644 10.383141 3.918613 2.184160 7.997536 9.209762 9.315752 10.385348 3.449112 5.518793 6.155299 5.393838 4.348138 0.000000 12.892959 4.729127 8.573057 9.237156 13.265780 14.004054 4.639729 5.862065 7.379313 8.202751 12.663690 6.647344 6.855566 5.120804 3.428575 8.273393 2.165479 3.921811 9.120330 11.278224 1.095340 3.436607 9.257945 10.157340 10.398561 11.216028 2.179209 10.056427 10.665462 7.178515 2.497940 5.013906 0.000000 14.100863 6.505193 6.636804 8.310163 14.138315 15.240073 4.621728 4.829356 7.850443 9.023178 14.374882 6.916078 6.154027 5.964833 3.431196 7.072251 3.927561 2.166150 10.063877 12.410997 3.436262 1.095358 10.038876 11.340807 11.297169 12.479081 2.180879 7.857874 8.423119 7.603222 5.019122 2.508872 4.346322 0.000000 5.016735 4.905080 5.815333 4.757972 5.096262 6.203812 5.273283 5.261748 2.500679 2.786257 5.686821 3.938755 4.535070 4.569128 6.349795 4.877348 6.843631 7.219763 2.176625 3.416866 8.071868 8.389181 1.093689 3.451898 2.184269 3.948612 8.778233 6.632594 7.793821 4.635266 6.482497 7.151930 8.626422 9.150016 0.000000 5.017994 5.560372 7.519824 5.422636 6.197128 5.101074 6.899113 7.040825 3.848644 2.560888 5.702859 4.707831 5.933083 5.619797 8.184113 6.163195 8.470474 9.346165 2.164717 3.411895 9.848372 10.602600 3.448284 1.094050 3.937219 2.189503 10.837770 8.167295 8.660267 4.342605 7.766998 9.359125 10.241798 11.505409 4.333788 0.000000 2.931546 7.140236 8.079241 6.835768 2.630079 4.405012 7.792282 7.805127 4.901313 4.718803 3.691776 6.389168 7.039426 7.011339 8.798809 7.189815 9.151563 9.671317 3.451075 2.175050 10.307320 10.766021 2.191006 3.937564 1.094595 3.461480 11.066084 8.644282 9.825801 6.928664 8.695844 9.623895 10.740182 11.513931 2.551807 5.031198 0.000000 2.934496 7.617014 9.391191 7.322395 4.402032 2.625589 8.985061 9.111752 5.719729 4.599759 3.718277 6.900923 8.022833 7.749051 10.214712 8.127159 10.437070 11.360234 3.454713 2.175059 11.763659 12.580866 3.948688 2.195605 3.464711 1.094096 12.774935 9.879923 10.533961 6.745793 9.703772 11.373294 12.088962 13.475239 5.042104 2.559617 4.346369 0.000000 14.446204 6.419787 8.497618 9.754169 14.617837 15.620123 5.357314 6.145228 8.547623 9.584070 14.406401 7.691375 7.393870 6.361731 3.921758 8.605759 3.448415 3.445213 10.565421 12.806851 2.181274 2.182735 10.578255 11.750130 11.771324 12.845000 1.095080 9.866206 10.447578 8.320805 4.351260 4.355378 2.515442 2.516816 9.776637 11.887154 12.008262 13.794628 0.000000 9.857092 7.520685 2.125964 2.473461 9.754088 10.442946 6.061379 4.747528 5.239444 5.872373 11.173037 5.103031 4.008124 6.338024 7.165056 2.577268 8.476646 7.140834 6.491706 8.353696 9.584569 8.437083 6.579773 7.416206 7.575822 8.320089 9.579064 1.104129 2.191255 5.394872 8.737853 6.272188 10.580294 8.667959 6.115730 7.606195 7.925513 9.133275 10.569573 0.000000 11.288084 7.968275 2.052422 3.775090 11.083615 12.012036 6.063864 4.660756 6.185887 7.060444 12.496597 5.807726 4.415781 6.725284 6.875590 3.268225 8.274199 6.496370 7.794852 9.763648 9.185277 7.638790 7.773001 8.865467 8.833629 9.817290 8.918416 1.101087 2.198192 6.244302 8.752245 5.487401 10.245680 7.658755 7.117545 9.079582 9.080753 10.697783 9.815130 1.810619 0.000000 12.159444 9.043422 3.445415 4.158778 12.155851 12.576427 7.403994 6.045003 7.248481 7.797461 13.510302 6.712404 5.525400 7.843226 8.351548 4.187553 9.712093 8.100138 8.622422 10.630974 10.703275 9.279293 8.934369 9.404335 9.976673 10.405409 10.521744 2.166294 1.105739 6.734749 10.085788 7.132515 11.737902 9.334218 8.532949 9.370786 10.408516 11.112654 11.440056 2.554966 2.534889 0.000000 12.478708 7.995529 2.722248 4.013188 12.569060 13.005913 6.175808 4.856799 6.757033 7.452031 13.646830 5.913724 4.618112 6.794993 6.970948 3.598311 8.326761 6.628724 8.493301 10.805431 9.231546 7.749820 8.875612 9.386833 10.075314 10.534930 8.989136 2.183109 1.103390 5.959802 8.783419 5.674376 10.270474 7.790601 8.383914 9.302014 10.552897 11.304289 9.878399 3.107486 2.552140 1.789636 0.000000 11.218674 7.611593 2.809663 2.872225 11.422816 11.590508 6.229735 4.992444 5.950445 6.387177 12.470007 5.283885 4.286447 6.472730 7.309658 3.035322 8.583584 7.306970 7.354321 9.575068 9.681727 8.580601 7.880358 8.071527 9.015075 9.187669 9.692110 2.183561 1.102713 5.132049 8.827930 6.477098 10.658769 8.821521 7.578417 7.916125 9.592912 9.868658 10.673706 2.514980 3.112033 1.787687 1.797086 0.000000 2.374080 9.487953 11.695349 10.221529 2.689393 3.491636 10.788054 11.098140 7.950771 7.394014 1.033388 9.381530 10.353582 9.771175 11.679790 10.670358 11.677739 12.739705 6.017644 3.572574 12.742208 13.711896 5.310897 5.703423 4.042236 4.548591 13.721925 12.304748 13.382542 9.720082 10.987721 12.890884 12.904974 14.567828 5.974886 6.584730 3.776493 4.685090 14.583414 11.564609 12.812439 13.972073 14.116670 13.015182 0.000000 2.375307 9.612311 12.071776 10.348697 3.497653 2.695032 11.133322 11.473372 8.151053 7.349809 1.033369 9.509680 10.621993 9.971559 12.110344 10.926477 12.076845 13.265055 6.005045 3.563209 13.211418 14.294408 5.688492 5.305113 4.532863 4.038937 14.278874 12.665794 13.591839 9.654151 11.294813 13.430313 13.346323 15.204465 6.562133 5.978540 4.658816 3.790997 15.177087 11.911999 13.296471 14.185037 14.341253 13.093360 1.728280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17N5O5S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.582319"
                                 y3="-0.477853"
                                 z3="0.597633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.894611"
                                 y3="-2.185862"
                                 z3="-1.537034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.996142"
                                 y3="3.207217"
                                 z3="0.753803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.066859"
                                 y3="3.157622"
                                 z3="-0.578507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.637574"
                                 y3="-0.106758"
                                 z3="2.182227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.522783"
                                 y3="0.225053"
                                 z3="-0.53052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.387876"
                                 y3="-0.806414"
                                 z3="-0.259269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.446542"
                                 y3="0.542311"
                                 z3="0.155061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.113109"
                                 y3="0.105877"
                                 z3="-0.451007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.838712"
                                 y3="0.148976"
                                 z3="-1.330234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.877093"
                                 y3="-2.288274"
                                 z3="0.476289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.450513"
                                 y3="0.256875"
                                 z3="-1.097889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.36618"
                                 y3="1.159467"
                                 z3="-0.30024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.222054"
                                 y3="-1.092006"
                                 z3="-1.02934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.458107"
                                 y3="-1.685843"
                                 z3="0.118072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.069711"
                                 y3="2.590659"
                                 z3="-0.069846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.438428"
                                 y3="-3.050905"
                                 z3="-0.26816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.533244"
                                 y3="-1.167502"
                                 z3="0.884646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.16283"
                                 y3="-0.015498"
                                 z3="-0.781752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.790048"
                                 y3="-0.304362"
                                 z3="0.033896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.5050"
                                 y3="-3.889053"
                                 z3="0.122159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.587446"
                                 y3="-2.022338"
                                 z3="1.263246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.447008"
                                 y3="-0.236423"
                                 z3="0.594757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.207735"
                                 y3="0.069566"
                                 z3="-1.735696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.781821"
                                 y3="-0.383579"
                                 z3="1.012429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.550656"
                                 y3="-0.075025"
                                 z3="-1.32913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.581822"
                                 y3="-3.385903"
                                 z3="0.886011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.779661"
                                 y3="4.668659"
                                 z3="1.013814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.390105"
                                 y3="5.514079"
                                 z3="-0.106643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.339347"
                                 y3="0.57145"
                                 z3="-2.154461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.609404"
                                 y3="-3.444658"
                                 z3="-0.85909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.528644"
                                 y3="-0.114097"
                                 z3="1.173197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.488045"
                                 y3="-4.942779"
                                 z3="-0.176412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.415779"
                                 y3="-1.619668"
                                 z3="1.856146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.619938"
                                 y3="-0.285924"
                                 z3="1.308663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.945678"
                                 y3="0.251087"
                                 z3="-2.782272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.044767"
                                 y3="-0.531988"
                                 z3="2.064557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.381983"
                                 y3="0.009991"
                                 z3="-2.035325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.404317"
                                 y3="-4.044882"
                                 z3="1.183416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.694981"
                                 y3="4.849743"
                                 z3="1.112706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.284681"
                                 y3="4.828233"
                                 z3="1.979155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.305085"
                                 y3="6.585658"
                                 z3="0.15249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.458898"
                                 y3="5.275791"
                                 z3="-0.242179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.860084"
                                 y3="5.349131"
                                 z3="-1.059452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.109554"
                                 y3="-2.642022"
                                 z3="1.419005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.623369"
                                 y3="-2.450132"
                                 z3="-0.219935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2880999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2140935 0.0586106 0.0493930</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 116099 LenC2= 16247 LenP2D= 48599.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 7.33D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 306 306 307 307 307 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.17082247840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1738.53163551937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.639186959034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.33113407709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.200501442280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1739.65325993383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.322125856739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.24787050505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.594610571226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.62335793188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375487426821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.97694863742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353590705543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.01387536231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036926724893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.04549939801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031624035694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.04930005477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003800656761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.04990032142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000600266657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05016447254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264151115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05018710260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022630059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05027404399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086941397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05027758344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003539441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05027394257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003640870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028085188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006909309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028175164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000899769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028185769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028186323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028186325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028186337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1742.05028186337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1742.05028186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.734916969525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.407348304072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.268098552572e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353842 IEndB=      353842 NGot=   939524096 MDV=   939297451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297451 LenY=   939186786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523300 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 590000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 1.15D+03 1.74D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 4.74D+02 4.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 1.26D+00 1.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 1.23D-03 2.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 4.28D-07 3.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 3.97D-11 4.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 6.64D-15 9.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 701 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 322.18 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">466.750 -35.418 294.251 33.968 3.024 205.532</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">777.458 -88.232 561.055 132.724 14.767 479.199</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6741.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T08:39:36.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-88.31920 -18.82053 -18.78920 -18.77813 -18.77708 -18.77701 -14.10957 -14.08637 -14.07440 -14.07163 -14.04010 -10.05206 -10.04515 -9.98734 -9.97746 -9.97728 -9.97156 -9.96935 -9.96820 -9.94998 -9.94972 -9.94474 -9.94301 -9.91987 -9.91914 -9.91865 -9.91804 -9.91715 -9.90303 -7.90999 -5.92962 -5.92861 -5.92699 -1.02616 -1.01626 -0.99089 -0.97600 -0.97518 -0.94684 -0.89493 -0.83601 -0.82878 -0.82439 -0.78011 -0.77326 -0.72835 -0.71849 -0.71778 -0.69503 -0.69035 -0.66897 -0.63922 -0.62101 -0.59745 -0.59006 -0.58353 -0.55714 -0.54501 -0.53665 -0.50892 -0.50841 -0.49725 -0.48868 -0.48708 -0.47099 -0.46284 -0.45985 -0.45068 -0.43751 -0.43445 -0.42750 -0.42480 -0.41805 -0.41505 -0.41348 -0.40459 -0.40436 -0.40160 -0.39794 -0.38720 -0.38559 -0.38494 -0.37499 -0.35882 -0.35379 -0.34702 -0.34602 -0.33985 -0.33701 -0.33411 -0.33320 -0.31816 -0.30719 -0.28971 -0.28270 -0.27629 -0.27126 -0.26880 -0.26619 -0.26219 -0.25348 -0.25155 -0.24989 -0.24351 -0.23955 -0.23693 -0.21655 -0.21068</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.13921 -0.13293 -0.09361 -0.08134 -0.07505 -0.06602 -0.04976 -0.03000 -0.02018 -0.01447 0.00087 0.00259 0.03516 0.04891 0.05660 0.07556 0.07843 0.08530 0.08578 0.09344 0.09616 0.09833 0.11191 0.11626 0.12370 0.13133 0.13170 0.13301 0.13693 0.13950 0.14561 0.14776 0.15093 0.15590 0.15852 0.16437 0.17012 0.18271 0.18459 0.18643 0.19142 0.20283 0.20941 0.21348 0.22136 0.22639 0.23052 0.23585 0.24384 0.24680 0.25030 0.25339 0.25652 0.25999 0.26980 0.27267 0.28124 0.28511 0.29100 0.29364 0.30175 0.30530 0.30861 0.31350 0.31797 0.31928 0.32535 0.32756 0.33473 0.34097 0.34584 0.34623 0.35184 0.35705 0.36018 0.36648 0.37069 0.37455 0.37816 0.38508 0.38582 0.38940 0.39335 0.39569 0.39922 0.40349 0.41079 0.41179 0.41754 0.41890 0.42278 0.42429 0.43183 0.45009 0.45425 0.45826 0.46102 0.46373 0.46702 0.47416 0.48484 0.48808 0.49233 0.50517 0.52099 0.52735 0.54462 0.54957 0.55410 0.56648 0.57159 0.57537 0.58597 0.58796 0.60013 0.60442 0.61234 0.61298 0.61834 0.62195 0.62763 0.63858 0.64894 0.67303 0.67576 0.68712 0.69550 0.70412 0.71593 0.73410 0.74358 0.76156 0.77149 0.77855 0.78585 0.80183 0.80729 0.81681 0.82114 0.82550 0.83724 0.85549 0.86366 0.86750 0.88351 0.89462 0.89970 0.90491 0.90990 0.92506 0.93296 0.94032 0.94693 0.95938 0.96454 0.97064 0.98523 0.98942 1.00320 1.01084 1.02301 1.03068 1.04260 1.05971 1.07116 1.08097 1.09294 1.10632 1.12466 1.12862 1.14589 1.17916 1.20911 1.21636 1.22195 1.27307 1.29056 1.30651 1.35327 1.36784 1.38972 1.40343 1.43273 1.44070 1.46816 1.48015 1.49327 1.52407 1.66113 1.68882 1.73712 5.02506 5.04413 5.08686 7.33772 22.23954 22.27276 22.35641 22.43450 22.48039 22.50344 22.53922 22.54137 22.54638 22.58369 22.59603 22.60352 22.62056 22.65233 22.67035 22.67418 22.74088 22.75900 31.37018 31.39360 31.45499 31.49527 31.54251 41.42053 41.42946 41.49749 41.51798 41.53429 191.57684</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.951085 -0.179933 -0.247995 -0.225842 -0.535438 -0.535460 -0.267248 0.044158 -0.047984 -0.059663 -0.718753 -0.405785 0.022625 0.173650 0.425525 0.205404 -0.346005 -0.376902 0.171350 -0.039636 -0.218916 -0.200752 -0.253985 -0.315783 -0.211331 -0.213199 -0.243183 -0.256278 -0.663975 0.309980 0.297406 0.286052 0.231624 0.231540 0.286222 0.269970 0.285180 0.289265 0.233037 0.237116 0.231040 0.222676 0.231906 0.250409 0.338678 0.338149</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O O N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.951085 -0.179933 -0.247995 -0.225842 -0.535438 -0.535460 -0.267248 0.044158 -0.047984 -0.059663 -0.041926 -0.095805 0.022625 0.173650 0.425525 0.205404 -0.048599 -0.090850 0.171350 -0.039636 0.012708 0.030788 0.032237 -0.045813 0.073849 0.076066 -0.010146 0.211877 0.041015</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.74791523e+00 -3.20899548e-01 1.37487396e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.66749761e+02 -3.54178695e+01 2.94250750e+02 3.39682535e+01 3.02351597e+00 2.05532233e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.5305 -1.2904 -0.0019 -0.0014 -0.0013 2.8066 11.2956 14.4497 20.6390</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">11.2385 14.4264 20.6123 26.8726 32.5030 36.0956 48.1836 57.0453 69.1107 71.0084 89.3152 101.5543 103.6667 122.2645 127.8793 165.1009 176.1788 193.4922 215.2897 222.5276 248.0085 253.2552 263.8739 282.3689 294.0596 301.5223 309.7308 322.3927 348.2165 361.3010 362.9253 394.6369 408.0545 416.5807 423.3004 436.3422 456.4803 472.2741 495.8595 514.1801 543.5102 582.5013 605.4527 613.3028 615.2036 645.9338 671.8052 694.4224 699.2404 717.8025 731.4808 743.5876 765.7431 772.0731 789.9705 799.8705 814.7693 818.8780 827.6870 851.0303 857.6248 869.7518 908.6661 917.4993 938.2367 940.4974 985.7081 986.4694 991.3991 991.8691 997.3887 998.1066 1002.6010 1004.3683 1028.9464 1032.9644 1046.0325 1069.6885 1081.9514 1095.3373 1099.5295 1104.9510 1108.2445 1147.4303 1156.8845 1175.0497 1187.3813 1190.6482 1193.5154 1249.9177 1277.6803 1282.7951 1288.4224 1329.5361 1346.1678 1377.6034 1384.3113 1388.5281 1392.4234 1394.6511 1411.1036 1448.9992 1456.8390 1457.5782 1463.9854 1483.9853 1485.2712 1515.2987 1532.9772 1580.6831 1592.6056 1594.3210 1596.5036 1609.8507 1655.4669 2995.2531 3001.5082 3033.0747 3090.7853 3097.7669 3124.0284 3134.4221 3146.3526 3156.2502 3160.0363 3165.0482 3177.0401 3179.0245 3187.4700 3193.1719 3369.9300 3538.0649</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.8453 6.7900 6.1679 3.6035 3.8438 3.8335 6.7955 6.3636 5.5836 8.6495 3.7441 5.8267 1.5043 6.4717 8.1096 7.9147 3.7949 6.7945 6.9355 1.4776 6.5048 7.9168 2.7570 6.0708 3.6926 4.9568 8.5316 7.2554 7.0941 6.4146 6.6040 4.4836 2.9508 3.5135 10.4573 3.7989 6.1278 3.9914 6.8931 3.5960 3.0660 6.1939 6.3045 6.4877 7.1397 8.1870 7.2255 6.6269 2.1479 6.0281 7.9218 3.9263 3.3079 1.6519 1.7300 9.1288 2.0662 3.0007 3.8320 1.2423 1.2424 1.5832 3.9581 5.6154 1.4066 4.8888 1.4046 6.0278 1.4211 4.1845 4.2680 1.4950 1.3122 3.0478 2.3256 6.9651 2.4804 1.4842 2.9929 2.1768 2.0076 3.2168 1.3353 1.6259 1.6725 1.0508 1.8922 1.5706 1.1582 1.5802 1.1253 1.4821 2.9818 1.3250 1.5100 4.0142 9.3976 3.9371 1.2929 9.8429 5.2696 2.3860 2.2392 1.1122 1.0451 2.3209 1.0684 9.9302 1.0856 6.5032 8.2577 7.5585 7.5968 5.9636 12.3925 1.0361 1.0822 1.0601 1.0974 1.1027 1.1064 1.0857 1.0910 1.0892 1.0889 1.0974 1.0960 1.0976 1.0949 1.0958 1.0414 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0004 0.0008 0.0015 0.0015 0.0024 0.0029 0.0093 0.0122 0.0157 0.0257 0.0176 0.0354 0.0095 0.0570 0.0781 0.1271 0.0694 0.1499 0.1894 0.0431 0.2357 0.2992 0.1131 0.2852 0.1881 0.2655 0.4822 0.4443 0.5068 0.4934 0.5125 0.4114 0.2895 0.3592 1.1040 0.4262 0.7523 0.5245 0.9986 0.5601 0.5336 1.2382 1.3616 1.4378 1.5921 2.0126 1.9213 1.8828 0.6187 1.8300 2.4974 1.2791 1.1428 0.5802 0.6361 3.4412 0.8082 1.1855 1.5467 0.5301 0.5384 0.7056 1.9255 2.7851 0.7295 2.5478 0.8041 3.4560 0.8230 2.4255 2.5015 0.8775 0.7771 1.8114 1.4507 4.3787 1.5991 1.0006 2.0643 1.5388 1.4300 2.3140 0.9663 1.2613 1.3188 0.8548 1.5718 1.3118 0.9720 1.4545 1.0823 1.4370 2.9163 1.3799 1.6122 4.4885 10.6104 4.4723 1.4769 11.2799 6.1822 2.9516 2.8000 1.3922 1.3198 3.0114 1.3886 13.4340 1.5031 9.5734 12.3402 11.3197 11.4083 9.1061 20.0101 5.4767 5.7443 5.7461 6.1766 6.2344 6.3622 6.2844 6.3636 6.3929 6.4066 6.4768 6.5178 6.5356 6.5544 6.5832 6.9679 8.1163</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">1.2580 0.3247 0.6622 1.9221 0.3849 0.0401 0.8546 1.1570 0.2242 3.2126 1.4780 1.2873 35.6079 3.8945 0.4049 4.9284 0.5364 3.4189 4.6012 6.2976 8.3565 9.0489 3.7755 2.0333 14.1541 8.6001 3.0877 6.0667 7.3314 3.1806 2.8138 1.9368 0.0076 2.2431 78.5753 5.4322 24.6725 125.0210 34.5722 10.6526 64.9502 7.1192 16.8324 0.4180 2.7233 11.9787 32.0278 9.1036 39.3926 6.0383 30.7483 3.4967 5.1204 76.0537 109.7657 140.5495 27.9007 4.2924 21.3509 1.3124 0.1592 50.5997 60.0998 74.5318 10.9628 14.7602 0.7965 0.4450 1.7116 10.3218 13.8432 0.9902 1.8165 43.9650 0.9407 393.7296 29.9884 26.7780 258.6148 15.4751 10.9779 76.3225 3.1477 17.8493 26.8620 0.1071 10.5371 138.9670 4.4589 60.1712 8.4002 24.3229 133.6656 3.3554 34.6400 47.5048 9.4776 34.2557 25.5103 15.5959 7.3202 7.7888 11.0180 23.5744 14.5789 144.0493 5.3429 132.5359 21.3536 5.3738 137.7575 62.5491 5.2017 26.6325 191.0334 19.9436 12.3432 27.0651 33.2257 1.6402 26.4882 0.2373 19.2671 2.3429 1.8819 33.3427 0.8491 0.5113 1.8832 7.7565 34.5609 27.2338</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="1.732598"
                        y3="1.995391"
                        z3="1.311564"/>
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                        x3="1.731739"
                        y3="-3.762761"
                        z3="-0.234491"/>
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                        id="a4"
                        x3="-0.182467"
                        y3="-3.139948"
                        z3="0.968656"/>
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                        id="a5"
                        x3="-6.92958"
                        y3="1.254614"
                        z3="-2.60911"/>
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                        id="a6"
                        x3="-7.947042"
                        y3="1.473649"
                        z3="0.068479"/>
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                        id="a7"
                        x3="2.936646"
                        y3="0.180745"
                        z3="0.300265"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.719863"
                        y3="-1.193525"
                        z3="0.058279"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.461476"
                        y3="-0.000944"
                        z3="0.413813"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.426958"
                        y3="0.270075"
                        z3="1.235551"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.751647"
                        y3="3.6439"
                        z3="-1.199762"/>
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                        id="a12"
                        x3="0.793003"
                        y3="-0.33873"
                        z3="1.15008"/>
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                        x3="1.519697"
                        y3="-1.508314"
                        z3="0.522902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.835329"
                        y3="0.800294"
                        z3="0.961304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.180293"
                        y3="0.762165"
                        z3="-0.119814"/>
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                        y3="-2.864818"
                        z3="0.452857"/>
                  <atom elementType="C"
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                        x3="4.43948"
                        y3="2.140504"
                        z3="0.094571"/>
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                        y3="-0.063801"
                        z3="-0.754096"/>
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                        id="a19"
                        x3="-2.668585"
                        y3="0.631147"
                        z3="0.595893"/>
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                        id="a20"
                        x3="-5.148373"
                        y3="1.347166"
                        z3="-0.398576"/>
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                        id="a21"
                        x3="5.671174"
                        y3="2.680951"
                        z3="-0.333523"/>
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                        id="a22"
                        x3="6.366269"
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                        z3="-1.173332"/>
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                        x3="-2.857382"
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                        x3="-3.736169"
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                        x3="-4.117108"
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                        z3="-1.31989"/>
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                        z3="0.993761"/>
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                        z3="-0.32558"/>
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                        id="a29"
                        x3="1.600079"
                        y3="-5.967222"
                        z3="0.923181"/>
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                        id="a30"
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                        y3="-0.481423"
                        z3="2.229077"/>
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                        id="a31"
                        x3="3.695536"
                        y3="2.771622"
                        z3="0.58422"/>
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                        id="a32"
                        x3="4.92384"
                        y3="-1.122106"
                        z3="-0.911259"/>
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                        id="a33"
                        x3="5.869511"
                        y3="3.745347"
                        z3="-0.16771"/>
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                        id="a34"
                        x3="7.107703"
                        y3="-0.142952"
                        z3="-1.663881"/>
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                        id="a35"
                        x3="-2.017401"
                        y3="0.505451"
                        z3="-1.477234"/>
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                        id="a36"
                        x3="-3.550583"
                        y3="0.798356"
                        z3="2.565695"/>
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                        id="a37"
                        x3="-4.310431"
                        y3="1.145986"
                        z3="-2.395629"/>
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                        id="a38"
                        x3="-5.856149"
                        y3="1.437628"
                        z3="1.656114"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.591544"
                        y3="2.299214"
                        z3="-1.294986"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.122711"
                        y3="-5.13324"
                        z3="-0.463707"/>
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                        id="a41"
                        x3="1.70622"
                        y3="-5.555463"
                        z3="-1.233492"/>
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                        id="a42"
                        x3="1.297153"
                        y3="-7.022631"
                        z3="0.792772"/>
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                        id="a43"
                        x3="2.690478"
                        y3="-5.939451"
                        z3="1.089697"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.088545"
                        y3="-5.572072"
                        z3="1.816582"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.874875"
                        y3="3.910664"
                        z3="-2.19049"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.467258"
                        y3="4.046969"
                        z3="-0.572635"/>
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               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2880999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N5O5S/c1-2-28-18(25)16-15(17(24)23(22-16)13-6-4-3-5-7-13)21-20-12-8-10-14(11-9-12)29(19,26)27/h3-11,15H,2,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,21,22,17,18,23,24,25,26,19,15,20,12,13,14,16,11,10,9,8,7,2,4,5,6,3,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,21.2,22.2,24.1,25.1,26.1,27.1/rA:46SO1OO1O1O1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;s9;s8s12;s2s7s12;s7;s3s4s13;s15;s15;s10;s1;s17;s18;s19;s19;s20s23;s20s24;s21s22;s3;s28;s12;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
