<?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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="O"
                        id="a1"
                        x3="0.1949"
                        y3="-2.3190"
                        z3="0.0000"/>
                  <atom elementType="O" id="a2" x3="0.1946" y3="2.3192" z3="0.0001"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0253"
                        y3="-1.1178"
                        z3="0.0005"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.0257"
                        y3="1.1174"
                        z3="-0.0007"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.1229"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.5078"
                        y3="-0.0001"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0487"
                        y3="-0.7647"
                        z3="-0.0006"/>
                  <atom elementType="C" id="a8" x3="2.0485" y3="0.7649" z3="0.0007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.5976"
                        y3="-1.1656"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5975"
                        y3="1.1658"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.5418"
                        y3="-1.1617"
                        z3="0.8915"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.5406"
                        y3="-1.1600"
                        z3="-0.8941"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.5419"
                        y3="1.1620"
                        z3="-0.8914"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.5402"
                        y3="1.1604"
                        z3="0.8944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C 4 H 4 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.05379999999997</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/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/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-9753.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=000138460.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000138460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 16 16 14 14 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 0 2 2 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 4 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">9 10 6 6 6 9 10 8 9 11 12 10 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2217 1.2217 1.2317 1.2317 1.3849 1.3703 1.3704 1.5296 1.5055 1.0939 1.0939 1.5054 1.0941 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">6 6 9 3 3 4 8 8 8 9 9 11 7 7 7 10 10 13 1 1 5 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">9 10 10 4 5 5 9 11 12 11 12 12 10 13 14 13 14 14 5 7 7 5 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">121.7176 121.7179 116.5645 130.2905 114.8485 114.861 105.4365 111.2409 111.2309 109.7329 109.7204 109.4072 105.4525 111.2358 111.232 109.7306 109.7167 109.4019 129.032 124.6903 106.2777 129.0311 124.7001 106.2687</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">9 9 10 10 6 6 10 10 6 6 9 9 9 9 9 11 11 11 12 12 12 8 8 11 11 12 12 7 7 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">3 4 3 4 1 7 1 7 2 8 2 8 10 13 14 10 13 14 10 13 14 1 5 1 5 1 5 2 5 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">0.0067 -179.9408 -179.9927 0.0598 -0.0094 179.996 179.99 -0.0046 0.0035 179.9551 -179.996 -0.0444 -0.0743 -118.9686 118.8013 -118.9645 122.1411 -0.0889 118.7957 -0.0986 -122.3287 -179.9444 0.0505 -60.0538 119.941 60.1834 -119.8217 -179.9736 0.0722 -60.0811 119.9646 60.1458 -119.8084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">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">81</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2346 NPrTT= 12468 LenC2= 2256 LenP2D= 8514.</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= 108 RedAO= T EigKep= 2.62D-03 NBF= 108</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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 6 out of a maximum of 81</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="36">0.00530 0.01153 0.01277 0.01470 0.01494 0.01958 0.03942 0.04041 0.05337 0.05489 0.08749 0.08919 0.08990 0.10838 0.11097 0.20089 0.22664 0.24665 0.25000 0.25000 0.25001 0.26295 0.30634 0.31024 0.33982 0.34349 0.34359 0.34368 0.34802 0.43348 0.48109 0.49682 0.78262 0.90389 0.93747 0.94629</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.21146525D-05 EMin= 5.30480738D-03</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">0.00133386 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000089 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="71">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="71">2.34278 2.34276 2.40481 2.40480 2.82031 2.75537 2.75539 2.90852 2.89351 2.08504 2.08507 2.89350 2.08503 2.08508 2.15154 2.15144 1.98020 2.23148 2.02589 2.02581 1.86876 1.97519 1.97503 1.88710 1.88697 1.86753 1.86876 1.97521 1.97501 1.88706 1.88702 1.86754 2.21925 2.21041 1.85353 2.21920 2.21046 1.85353 0.00151 -3.13984 -3.14007 0.00177 -0.00024 3.14157 3.14134 -0.00003 0.00019 3.14084 -3.14139 -0.00074 -0.00123 -2.07878 2.07616 -2.07883 2.12681 -0.00144 2.07611 -0.00144 -2.12969 -3.14058 0.00079 -1.00694 2.13444 1.00922 -2.13259 -3.14133 0.00120 -1.00769 2.13484 1.00848 -2.13218</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="71">-0.00076 -0.00075 -0.00188 -0.00188 0.00047 0.00003 0.00004 0.00121 -0.00031 -0.00009 -0.00008 -0.00031 -0.00008 -0.00009 -0.00024 -0.00020 0.00044 0.00061 -0.00032 -0.00029 -0.00006 0.00016 0.00015 -0.00007 -0.00006 -0.00013 -0.00006 0.00015 0.00016 -0.00006 -0.00008 -0.00013 0.00008 0.00008 -0.00016 0.00010 0.00006 -0.00017 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00006 0.00000 -0.00003 0.00000 -0.00006 -0.00001 0.00000 0.00010 0.00012 -0.00012 -0.00010 0.00001 -0.00001 0.00012 0.00010 -0.00010 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="71">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="71">-0.00120 -0.00120 -0.00244 -0.00244 0.00192 0.00057 0.00059 0.00280 -0.00136 -0.00021 -0.00020 -0.00135 -0.00019 -0.00022 -0.00082 -0.00066 0.00148 0.00174 -0.00094 -0.00081 0.00022 0.00138 0.00132 -0.00072 -0.00070 -0.00165 0.00022 0.00132 0.00138 -0.00060 -0.00082 -0.00165 0.00032 0.00063 -0.00095 0.00040 0.00057 -0.00096 0.00081 0.00085 0.00082 0.00086 0.00048 -0.00086 0.00047 -0.00087 -0.00083 0.00104 -0.00082 0.00105 0.00028 0.00011 0.00023 0.00022 0.00005 0.00017 0.00034 0.00017 0.00029 -0.00101 0.00032 0.00035 0.00169 -0.00232 -0.00098 0.00107 -0.00078 0.00243 0.00058 -0.00024 -0.00210</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="71">-0.00120 -0.00120 -0.00244 -0.00244 0.00192 0.00057 0.00059 0.00280 -0.00136 -0.00021 -0.00020 -0.00135 -0.00019 -0.00022 -0.00082 -0.00066 0.00148 0.00174 -0.00094 -0.00081 0.00022 0.00138 0.00132 -0.00072 -0.00070 -0.00165 0.00022 0.00132 0.00138 -0.00060 -0.00082 -0.00165 0.00032 0.00063 -0.00095 0.00040 0.00057 -0.00096 0.00081 0.00085 0.00082 0.00086 0.00048 -0.00086 0.00047 -0.00087 -0.00083 0.00104 -0.00082 0.00105 0.00028 0.00011 0.00023 0.00022 0.00005 0.00017 0.00034 0.00017 0.00029 -0.00101 0.00032 0.00035 0.00169 -0.00232 -0.00098 0.00107 -0.00078 0.00243 0.00058 -0.00024 -0.00210</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="71">2.34157 2.34157 2.40237 2.40237 2.82223 2.75594 2.75598 2.91132 2.89215 2.08483 2.08487 2.89215 2.08484 2.08486 2.15072 2.15078 1.98168 2.23323 2.02495 2.02501 1.86898 1.97657 1.97635 1.88638 1.88628 1.86588 1.86898 1.97653 1.97639 1.88645 1.88620 1.86588 2.21957 2.21104 1.85257 2.21959 2.21103 1.85256 0.00232 -3.13899 -3.13925 0.00263 0.00024 3.14071 -3.14138 -0.00091 -0.00064 -3.14131 3.14098 0.00031 -0.00095 -2.07867 2.07639 -2.07861 2.12685 -0.00127 2.07645 -0.00128 -2.12940 -3.14159 0.00111 -1.00658 2.13612 1.00691 -2.13358 -3.14026 0.00042 -1.00525 2.13542 1.00824 -2.13428</array>
                     </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">0.001885 0.000400 0.004002 0.001334</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">-1.105658e-05</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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 4 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">9 10 6 6 6 9 10 8 9 11 12 10 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2397 1.2397 1.2726 1.2726 1.4924 1.4581 1.4581 1.5391 1.5312 1.1034 1.1034 1.5312 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =   -0.0008|-DE/DX =   -0.0008|-DE/DX =   -0.0019|-DE/DX =   -0.0019|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0012|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">6 6 9 3 3 4 8 8 8 9 9 11 7 7 7 10 10 13 1 1 5 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">9 10 10 4 5 5 9 11 12 11 12 12 10 13 14 13 14 14 5 7 7 5 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">123.2743 123.2686 113.4571 127.8546 116.0749 116.0705 107.0721 113.17 113.161 108.1231 108.1155 107.0017 107.0721 113.1713 113.1595 108.1204 108.1183 107.0019 127.1536 126.647 106.1994 127.1506 126.6501 106.1992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">9 9 10 10 6 6 10 10 6 6 9 9 9 9 9 11 11 11 12 12 12 8 8 11 11 12 12 7 7 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">3 4 3 4 1 7 1 7 2 8 2 8 10 13 14 10 13 14 10 13 14 1 5 1 5 1 5 2 5 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">0.0864 -179.8995 -179.9127 0.1014 -0.0138 179.999 -180.0145 -0.0018 0.0108 -180.0432 180.0115 -0.0425 -0.0704 -119.1054 118.9549 -119.108 121.857 -0.0826 118.9524 -0.0825 -122.0222 -179.9421 0.0453 -57.6932 122.2941 57.8242 -122.1885 -179.985 0.0686 -57.7362 122.3175 57.7814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</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="O"
                                 id="a1"
                                 x3="0.1949"
                                 y3="-2.3190"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.1946" y3="2.3192" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.0253"
                                 y3="-1.1178"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.0257"
                                 y3="1.1174"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.1229"
                                 y3="0.0000"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.5078"
                                 y3="-0.0001"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.0487"
                                 y3="-0.7647"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.0485" y3="0.7649" z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.5976"
                                 y3="-1.1656"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5975"
                                 y3="1.1658"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.5418"
                                 y3="-1.1617"
                                 z3="0.8915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.5406"
                                 y3="-1.1600"
                                 z3="-0.8941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.5419"
                                 y3="1.1620"
                                 z3="-0.8914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.5402"
                                 y3="1.1604"
                                 z3="0.8944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.05379999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 4.638200 0.000000 2.524316 4.091568 0.000000 4.091443 2.524689 2.235200 0.000000 2.340675 2.340832 2.206491 2.206633 0.000000 2.876888 2.877033 1.231690 1.231677 1.384900 0.000000 2.419178 3.598351 4.089273 4.488099 2.302306 3.637761 0.000000 3.598093 2.419255 4.487806 4.089421 2.302184 3.637650 1.529601 0.000000 1.221679 3.508025 2.623336 3.477613 1.370308 2.406470 1.505461 2.414941 0.000000 3.507979 1.221745 3.477630 2.623647 1.370425 2.406577 2.415122 1.505365 2.331400 0.000000 2.764427 4.291923 4.653408 5.181928 3.040550 4.306137 1.093892 2.179141 2.138938 3.161093 0.000000 2.764960 4.290471 4.652906 5.180329 3.039613 4.305213 1.093878 2.179007 2.138770 3.159782 1.785601 0.000000 4.291895 2.764724 5.181919 4.653848 3.040723 4.306469 2.179207 1.094063 3.161054 2.138953 2.928876 2.322002 0.000000 4.290292 2.764856 5.180062 4.653009 3.039503 4.304937 2.179130 1.094024 3.159791 2.138748 2.322102 2.929674 1.785802 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8906584 1.6699342 0.8968415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-14.13436 -10.05899 -10.05896 -9.94826 -9.94817 -1.21596 -1.04651 -1.04430 -1.01510 -0.96290 -0.81580 -0.70499 -0.69064 -0.62869 -0.56146 -0.53715 -0.49391 -0.48126 -0.47442 -0.43722 -0.43490 -0.41909 -0.41328 -0.39617 -0.39245 -0.34232 -0.31910 -0.30989 -0.30366 -0.28055 -0.24837 -0.23946</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.14162 -0.10019 -0.03499 0.02371 0.05388 0.08123 0.10511 0.10830 0.11971 0.12011 0.16473 0.18496 0.20455 0.20991 0.21624 0.22503 0.24034 0.24688 0.27150 0.28738 0.31237 0.34078 0.34502 0.36912 0.37657 0.38706 0.41214 0.44177 0.44644 0.47405 0.48640 0.53158 0.54950 0.56277 0.56895 0.62810 0.64315 0.67775 0.70204 0.71814 0.72589 0.73600 0.75089 0.76132 0.81547 0.83714 0.86481 0.92424 0.98997 0.99244 1.02672 1.04141 1.06542 1.16533 1.18194 1.26175 1.38860 1.59098 1.62168 1.63959 1.80217 22.30165 22.41460 22.54071 22.63246 31.18875 31.40355 41.44518 41.49537 41.50121 41.56996</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4795 0.0005 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4795</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.6668 -73.4999 -51.5000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0010 -0.0004 0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8888 -13.9444 8.0556 0.0010 -0.0004 0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.4700 -0.0044 -0.0001 2.7714 -0.0010 0.0009 -2.1299 -0.0010 -0.0012 -0.0058</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-771.0014 -741.6431 -56.2117 -0.0084 -0.0035 -0.0019 -0.0135 0.0015 0.0038 -236.1086 -121.6261 -107.7422 -0.0024 0.0020 -0.0008</array>
                  </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>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.230537"
                                 y3="-2.387174"
                                 z3="-0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.230064"
                                 y3="2.387136"
                                 z3="0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.205973"
                                 y3="-1.143171"
                                 z3="0.001766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.205973"
                                 y3="1.142962"
                                 z3="-0.001594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.15422"
                                 y3="-0.000045"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.646664"
                                 y3="-0.000103"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.109468"
                                 y3="-0.769402"
                                 z3="-0.000655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.109333"
                                 y3="0.769722"
                                 z3="0.000741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.645798"
                                 y3="-1.219045"
                                 z3="-0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.64559"
                                 y3="1.219109"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.602228"
                                 y3="-1.20429"
                                 z3="0.885602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.601303"
                                 y3="-1.202528"
                                 z3="-0.88831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.602323"
                                 y3="1.204719"
                                 z3="-0.885333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.600786"
                                 y3="1.202909"
                                 z3="0.888581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.05379999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 4.774310 0.000000 2.735714 4.289212 0.000000 4.289341 2.735369 2.286136 0.000000 2.417938 2.417913 2.348708 2.348650 0.000000 3.036774 3.036613 1.272570 1.272567 1.492444 0.000000 2.479429 3.673676 4.331598 4.720187 2.390857 3.834104 0.000000 3.673672 2.479452 4.720278 4.331417 2.390861 3.834077 1.539125 0.000000 1.239744 3.630066 2.852781 3.702928 1.458078 2.596383 1.531179 2.469237 0.000000 3.630089 1.239738 3.702942 2.852579 1.458092 2.596326 2.469234 1.531174 2.438154 0.000000 2.794462 4.394207 4.889141 5.423607 3.135717 4.504133 1.103355 2.218705 2.147774 3.238157 0.000000 2.795070 4.392984 4.889342 5.421945 3.134925 4.503375 1.103373 2.218607 2.147688 3.236999 1.773913 0.000000 4.394346 2.794688 5.423950 4.889224 3.135854 4.504391 2.218719 1.103352 3.238153 2.147732 2.989905 2.407249 0.000000 4.392829 2.794914 5.421758 4.888858 3.134796 4.503045 2.218591 1.103375 3.237009 2.147721 2.407202 2.990564 1.773915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7858870 1.4779016 0.8169735</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= 107 108 108 108 108 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2346 NPrTT= 12468 LenC2= 2242 LenP2D= 8346.</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= 108 RedAO= T EigKep= 3.33D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14.</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">-563.932014891224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.807822797727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124192093497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.124875054315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317052256587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-561.597098671382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.527776382933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.269078123645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.671979452263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.329945978651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060867855005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.384215611994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054269633343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.431233135661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047017523667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433032188815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001799053155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433173532513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141343697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433182047241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008514728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433202548414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020501174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180404158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022144256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180141012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180565182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180588933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180600788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180603265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180604045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180604059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.433180604060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-564.433180604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.633548866336e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.429089932212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.487004708203e+02</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">Keep J ints in memory in canonical form, NReq=18319170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55082 IEndB=       55082 NGot=  2818572288 MDV=  2801191766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2801191766 LenY=  2801179661</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">2.15581658e+00 2.12098809e-04 5.86491447e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">8 8 8 8 7 7 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011115376 -0.034457974 -0.000004284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011085138 0.034334418 -0.000025915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042207755 -0.048800912 0.000073291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042183225 0.048803375 0.000002209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010999729 0.000101867 0.000015633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003687281 -0.000024622 -0.000115974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012562195 0.006843901 0.000009069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012742726 -0.006727013 -0.000070744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043457865 -0.024839072 0.000015423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043334390 0.024834780 0.000084288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002306866 -0.006804396 0.001892715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002324778 -0.006804018 -0.001925336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002268962 0.006768267 -0.001799966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280721 0.006771400 0.001849592</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048803375</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019942326</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">-564.461067257400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461067415723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083701894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016286171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461082013899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001687995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083887083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001873185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083874968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083940903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083958506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083958681</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">-564.461083958709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083958696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-564.461083959</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.621928398499e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.384050309265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.271455227977e+02</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">Keep J ints in memory in canonical form, NReq=18317111.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55082 IEndB=       55082 NGot=  2818572288 MDV=  2801191766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2801191766 LenY=  2801179661</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="108">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="108">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="108">-18.837949 -18.837938 -18.801486 -18.801485 -14.272094 -14.125369 -10.065424 -10.065402 -9.960057 -9.959974 -1.164446 -1.020321 -1.013496 -1.001510 -0.918904 -0.788092 -0.680380 -0.674320 -0.599737 -0.538517 -0.519767 -0.482313 -0.479911 -0.473305 -0.438291 -0.434832 -0.413484 -0.398610 -0.398357 -0.396536 -0.341446 -0.318580 -0.300305 -0.299916 -0.275566 -0.258808 -0.247194 -0.151572 -0.104217 -0.054123 -0.046243 0.052036 0.069142 0.080680 0.093048 0.093824 0.106241 0.121127 0.184104 0.186763 0.211517 0.212709 0.213022 0.217808 0.228818 0.275927 0.285630 0.306176 0.312725 0.316003 0.357354 0.359744 0.362528 0.423803 0.434413 0.437686 0.443050 0.476679 0.520227 0.547053 0.548482 0.567285 0.619393 0.642371 0.662387 0.694559 0.696583 0.720413 0.732283 0.733428 0.754807 0.814770 0.826701 0.857805 0.915728 0.968013 0.968651 1.007036 1.039325 1.067220 1.134472 1.160319 1.288768 1.377667 1.553151 1.606005 1.640869 1.762511 22.285047 22.400844 22.523192 22.614634 31.168629 31.398762 41.416632 41.484171 41.498165 41.537319</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="108">29.114818 29.116667 29.116454 29.116425 22.049857 22.044669 15.956623 15.958998 15.956641 15.954554 2.507682 2.515140 2.682891 2.826696 2.248079 1.616502 2.056924 1.799337 1.666839 2.618850 1.610404 1.147299 1.855233 2.655279 1.893504 1.821101 1.346890 1.861835 1.543133 2.198701 1.591410 2.349829 2.507816 2.207290 2.531513 2.497452 2.553084 2.813740 2.212931 2.317863 3.517419 1.301145 1.408320 2.204820 2.131431 2.185731 1.378248 3.341722 1.044497 2.195596 2.383783 1.215207 1.706357 1.143201 1.868897 1.153411 1.896086 3.165937 1.400732 2.682357 2.294501 0.891675 2.209931 2.053930 2.499438 1.967233 3.093695 2.989151 2.441063 2.688083 2.344956 2.324697 2.310158 1.928084 2.595281 2.225405 2.773529 2.256985 2.316376 2.579788 2.644463 2.884316 2.811590 3.195141 2.962514 2.834761 2.752616 2.507507 3.026863 2.641213 2.707479 3.560903 4.082158 2.789370 4.965666 5.108324 5.110146 5.344725 57.409895 57.406905 57.400354 57.377334 80.076355 80.073293 105.850530 105.845360 105.844896 105.837086</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.621928398499D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT303S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T14:50:05.000+02:00</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O N N C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.123064 -0.123092 -0.107882 -0.107857 -0.129671 0.125144 -0.531621 -0.531615 0.202920 0.203005 0.280947 0.280962 0.280867 0.280956</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="32">-14.12537 -10.06542 -10.06540 -9.96006 -9.95997 -1.16445 -1.02032 -1.01350 -1.00151 -0.91890 -0.78809 -0.68038 -0.67432 -0.59974 -0.53852 -0.51977 -0.48231 -0.47991 -0.47330 -0.43829 -0.43483 -0.41348 -0.39861 -0.39836 -0.39654 -0.34145 -0.31858 -0.30030 -0.29992 -0.27557 -0.25881 -0.24719</array>
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                               size="108">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="108">1.13258 0.85906 0.98686 0.84634 1.31091 1.07192 0.97941 0.39014 0.22107 0.33770 1.13258 0.85906 0.98686 0.84634 1.31087 1.07196 0.97941 0.39009 0.22110 0.33770 1.13281 0.85870 1.00258 0.91815 1.25419 0.96929 1.05264 0.35645 0.21395 0.35759 1.13281 0.85870 1.00258 0.91815 1.25420 0.96929 1.05263 0.35645 0.21394 0.35759 1.15950 0.83068 0.84525 0.74951 0.84659 0.99999 1.13949 0.09332 0.09231 0.44793 1.15976 0.83059 0.91733 0.52611 0.91850 0.96447 0.99740 0.20349 0.04418 0.28698 1.17421 0.81425 0.72666 0.64822 0.87029 0.87486 0.95454 0.12013 0.06598 0.25802 1.17421 0.81425 0.72666 0.64822 0.87028 0.87487 0.95454 0.12012 0.06599 0.25801 1.17463 0.81411 0.80223 0.23694 0.89646 0.84046 0.71860 0.08988 0.04066 0.15696 1.17463 0.81411 0.80223 0.23694 0.89649 0.84044 0.71860 0.08986 0.04067 0.15697 0.50523 0.21621 0.50522 0.21622 0.50523 0.21624 0.50522 0.21620</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O N N C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.135995 -0.135980 -0.116346 -0.116341 -0.204565 0.151182 -0.507154 -0.507154 0.229059 0.229066 0.278562 0.278553 0.278533 0.278581</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">2.28615763e+00 2.33141133e-04 -1.58226173e-04</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">5.8108 0.0006 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.6875 -73.1468 -52.3055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0019 0.0007 0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6925 -13.7669 7.0744 0.0019 0.0007 0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.8703 0.0034 0.0025 5.1265 0.0016 -0.0002 -0.9636 0.0000 -0.0011 -0.0130</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-857.1527 -783.1647 -57.3983 -0.0016 0.0138 0.0124 -0.0239 0.0121 0.0114 -253.4846 -136.2415 -113.2812 0.0201 0.0043 0.0006</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">-564.461084</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.383E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.075E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9756732,-10.235339,5.2596658,0.0013942,0.0004973,0.0033985</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H4N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2861576 0.0002331 -0.0001582</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.23053745"
                        y3="-2.38717399"
                        z3="-0.00033478">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000254579 0.000714640 -0.000021099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000266889 -0.000704549 -0.000030851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001178561 0.001521472 0.000021761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001163774 -0.001524061 0.000004950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000986442 -0.000001912 -0.000022780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.002810055 0.000000510 -0.000042091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000223522 -0.000837488 -0.000021423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000222295 0.000840450 -0.000031636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000179470 -0.000956189 0.000044852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000184368 0.000946523 0.000100759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061242 -0.000172003 -0.000157438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000054605 -0.000171034 0.000158463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000048299 0.000168414 0.000156347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000066390 0.000175228 -0.000159815</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.23006366"
                        y3="2.38713602"
                        z3="0.0004207"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.20597285"
                        y3="-1.14317091"
                        z3="0.00176616"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.20597259"
                        y3="1.14296241"
                        z3="-0.00159366"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.15422018"
                        y3="-0.0000446"
                        z3="-0.00012107"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.6466645"
                        y3="-0.0001028"
                        z3="0.00013195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10946801"
                        y3="-0.76940192"
                        z3="-0.00065533"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10933314"
                        y3="0.76972236"
                        z3="0.0007408"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64579785"
                        y3="-1.21904528"
                        z3="-0.00045374"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.64558987"
                        y3="1.21910903"
                        z3="-0.00004151"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.60222842"
                        y3="-1.2042904"
                        z3="0.88560203"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.60130328"
                        y3="-1.20252792"
                        z3="-0.88831008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.60232268"
                        y3="1.2047188"
                        z3="-0.88533258"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.60078577"
                        y3="1.20290919"
                        z3="0.88858111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.05379999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H4N2O4)]</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">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.23054"
                        y3="-2.38717"
                        z3="-0.00034"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.23006"
                        y3="2.38714"
                        z3="0.00042"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.20597"
                        y3="-1.14317"
                        z3="0.00177"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.20597"
                        y3="1.14296"
                        z3="-0.00159"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.15422"
                        y3="-0.00005"
                        z3="-0.00012"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.64666"
                        y3="-0.0001"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10947"
                        y3="-0.7694"
                        z3="-0.00066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10933"
                        y3="0.76972"
                        z3="0.00074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6458"
                        y3="-1.21905"
                        z3="-0.00045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.64559"
                        y3="1.21911"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.60223"
                        y3="-1.20429"
                        z3="0.8856"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.6013"
                        y3="-1.20253"
                        z3="-0.88831"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.60232"
                        y3="1.20472"
                        z3="-0.88533"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.60079"
                        y3="1.20291"
                        z3="0.88858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 4 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.05379999999997</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/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/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-15670.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=000138460-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=3GB</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">000138460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 16 16 14 14 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 0 2 2 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.002811 0.000708 0.005231 0.002038</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.735215e-05</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">530.2508672939</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="O"
                                 id="a1"
                                 x3="0.230537"
                                 y3="-2.387174"
                                 z3="-0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.230064"
                                 y3="2.387136"
                                 z3="0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.205973"
                                 y3="-1.143171"
                                 z3="0.001766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.205973"
                                 y3="1.142962"
                                 z3="-0.001594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.15422"
                                 y3="-0.000045"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.646664"
                                 y3="-0.000103"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.109468"
                                 y3="-0.769402"
                                 z3="-0.000655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.109333"
                                 y3="0.769722"
                                 z3="0.000741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.645798"
                                 y3="-1.219045"
                                 z3="-0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.64559"
                                 y3="1.219109"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.602228"
                                 y3="-1.20429"
                                 z3="0.885602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.601303"
                                 y3="-1.202528"
                                 z3="-0.88831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.602323"
                                 y3="1.204719"
                                 z3="-0.885333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.600786"
                                 y3="1.202909"
                                 z3="0.888581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.05379999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 4.774310 0.000000 2.735714 4.289213 0.000000 4.289341 2.735370 2.286135 0.000000 2.417938 2.417914 2.348708 2.348650 0.000000 3.036773 3.036613 1.272570 1.272567 1.492444 0.000000 2.479429 3.673676 4.331598 4.720187 2.390856 3.834103 0.000000 3.673672 2.479452 4.720278 4.331418 2.390861 3.834077 1.539125 0.000000 1.239745 3.630066 2.852781 3.702928 1.458077 2.596382 1.531179 2.469237 0.000000 3.630089 1.239738 3.702942 2.852580 1.458092 2.596326 2.469234 1.531174 2.438154 0.000000 2.794462 4.394206 4.889141 5.423606 3.135716 4.504132 1.103355 2.218704 2.147774 3.238157 0.000000 2.795070 4.392984 4.889342 5.421945 3.134925 4.503374 1.103373 2.218607 2.147687 3.236998 1.773913 0.000000 4.394347 2.794688 5.423951 4.889225 3.135855 4.504391 2.218719 1.103353 3.238153 2.147732 2.989906 2.407249 0.000000 4.392829 2.794914 5.421758 4.888858 3.134796 4.503045 2.218591 1.103375 3.237008 2.147721 2.407201 2.990563 1.773916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H4N2O4</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="O"
                                 id="a1"
                                 x3="-0.240686"
                                 y3="2.387173"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.240163"
                                 y3="-2.387137"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.195837"
                                 y3="1.143195"
                                 z3="0.001763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.195861"
                                 y3="-1.142938"
                                 z3="-0.001597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.144096"
                                 y3="0.000048"
                                 z3="-0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.63654"
                                 y3="0.000122"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1196"
                                 y3="0.769381"
                                 z3="-0.000658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.119449"
                                 y3="-0.769743"
                                 z3="0.000738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.655935"
                                 y3="1.21904"
                                 z3="-0.000457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.655701"
                                 y3="-1.219114"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.612365"
                                 y3="1.204264"
                                 z3="0.885599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.61144"
                                 y3="1.202502"
                                 z3="-0.888313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.612434"
                                 y3="-1.204745"
                                 z3="-0.885336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.610897"
                                 y3="-1.202935"
                                 z3="0.888578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.05379999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14O1O1O1O1NNCCC3C3HHHH/rB:;;;;s3s4s5;;s7;s1s5s7;s2s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7858872 1.4779016 0.8169736</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= 2346 NPrTT= 12468 LenC2= 2242 LenP2D= 8346.</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= 108 RedAO= T EigKep= 3.33D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14.</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">-563.930587193155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-562.211822386650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.718764806506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-562.848508035252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.636685648602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-562.838496926110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010011109142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.412185368314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.573688442204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.453320421216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041135052902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.459946358751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006625937535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461039938348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001093579597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461031454348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008484001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461065396111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033941764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461067061589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001665478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083648557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016586968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461082014089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001634468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083903994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001889905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083929116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083950312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083954259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083954664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083954714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-564.461083954722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-564.461083955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.621928394099e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.384050312307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.271455216489e+02</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">Keep J ints in memory in canonical form, NReq=18317071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55042 IEndB=       55042 NGot=   402653184 MDV=   385272702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   385272702 LenY=   385260597</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 402652932 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="9">Keep J ints in memory in canonical form, NReq=18306821.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 2.75D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 5.61D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 2.15D+00 3.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 1.05D-03 7.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 3.26D-07 1.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 6.25D-11 1.59D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 2.26D-14 2.43D-08.</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 221 with 45 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 70.46 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">85.155 -0.001 89.462 0.001 0.016 36.778</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">142.726 -0.008 253.231 0.005 0.121 57.186</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">PT271.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T14:51:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.83795 -18.83794 -18.80149 -18.80148 -14.27209 -14.12537 -10.06542 -10.06540 -9.96006 -9.95997 -1.16445 -1.02032 -1.01350 -1.00151 -0.91890 -0.78809 -0.68038 -0.67432 -0.59974 -0.53852 -0.51977 -0.48231 -0.47991 -0.47330 -0.43829 -0.43483 -0.41348 -0.39861 -0.39836 -0.39654 -0.34145 -0.31858 -0.30030 -0.29992 -0.27557 -0.25881 -0.24719</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.15157 -0.10422 -0.05412 -0.04624 0.05204 0.06914 0.08068 0.09305 0.09382 0.10624 0.12113 0.18410 0.18676 0.21152 0.21271 0.21302 0.21781 0.22882 0.27593 0.28563 0.30618 0.31272 0.31600 0.35735 0.35974 0.36253 0.42380 0.43441 0.43769 0.44305 0.47668 0.52023 0.54705 0.54848 0.56729 0.61939 0.64237 0.66239 0.69456 0.69658 0.72041 0.73228 0.73343 0.75481 0.81477 0.82670 0.85780 0.91573 0.96801 0.96865 1.00704 1.03933 1.06722 1.13447 1.16032 1.28877 1.37767 1.55315 1.60601 1.64087 1.76251 22.28505 22.40084 22.52319 22.61463 31.16863 31.39876 41.41663 41.48417 41.49817 41.53732</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O N N C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.135996 -0.135980 -0.116346 -0.116341 -0.204565 0.151181 -0.507154 -0.507154 0.229059 0.229066 0.278562 0.278553 0.278532 0.278581</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O O O N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.135996 -0.135980 -0.116346 -0.116341 -0.204565 0.151181 0.049961 0.049960 0.229059 0.229066</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">-2.28616016e+00 -2.59323084e-04 -1.58300429e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.51545396e+01 -6.93312993e-04 8.94615445e+01 1.32383726e-03 1.58778817e-02 3.67779266e+01</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">-71.4539 -12.9430 -0.0010 -0.0009 0.0003 4.6790 9.1018 36.1062 64.6309</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">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="36">-71.3203 32.6659 64.6082 197.1315 225.9742 318.2729 379.5496 421.5426 532.4973 544.8170 559.7722 581.8517 621.9012 683.5060 729.8987 823.3818 888.0083 1007.5741 1011.9000 1020.1898 1075.2025 1094.8835 1154.8798 1188.1145 1218.0060 1285.6488 1305.7410 1435.1068 1446.9508 1453.3023 1671.0057 1716.4350 3028.1811 3036.8743 3081.7667 3098.6148</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">14.7991 1.8274 6.4077 10.0803 12.8371 14.8632 13.5711 9.9303 3.4625 2.4738 4.6038 11.0829 6.7115 11.9202 13.1640 1.4962 9.6488 2.1749 6.1708 2.7617 10.3548 6.9936 1.1965 12.2848 1.1077 1.5518 1.4674 1.2183 5.4570 1.0887 12.7701 12.7862 1.0593 1.0635 1.1032 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0444 0.0011 0.0158 0.2308 0.3862 0.8871 1.1519 1.0397 0.5785 0.4326 0.8499 2.2107 1.5294 3.2811 4.1320 0.5976 4.4829 1.3009 3.7228 1.6935 7.0530 4.9395 0.9402 10.2173 0.9682 1.5112 1.4740 1.4783 6.7315 1.3548 21.0087 22.1946 5.7231 5.7788 6.1733 6.2320</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.0000 0.0000 8.7710 1.4910 0.2212 13.9288 0.9433 2.8575 0.0000 0.1778 28.5169 20.0831 47.7577 5.8648 102.1547 20.2410 135.5999 0.0001 2.0563 263.5411 210.2731 377.3672 1.3797 17.4367 0.0003 1.4491 1.8110 19.1020 57.9761 29.7545 529.5392 9.6045 8.4366 0.0130 0.0000 3.2034</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">8 8 8 8 7 7 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.62 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.10 0.09 -0.04 0.09 -0.09 0.04 0.09 0.09 0.04 -0.09 -0.09 -0.04 -0.09 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 0.01 -0.18 0.22 -0.39 0.18 -0.22 -0.39 -0.18 -0.22 0.39 0.18 0.22 0.39 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 0.07 -0.19 0.00 -0.34 0.19 0.00 -0.34 0.19 0.00 -0.34 -0.19 0.00 -0.34 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.69 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.15 -0.18 0.01 -0.21 0.19 -0.01 -0.21 0.18 0.01 -0.21 -0.19 -0.01 -0.21 -0.32 0.20 0.00 0.32 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">144.01711</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1010.55722 1221.15114 2209.05702</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 3.0E-5 -3.0E-5 -3.0E-5 1.0 -3.0E-5 3.0E-5 3.0E-5 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.08571 0.07093 0.03921</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.78589 1.47790 0.81697</array>
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                  </list>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.088702</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.096816</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.054231</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-564.372382</scalar>
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                             units="nonsi:hartree">-564.364268</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-564.406853</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">60.753</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">91.616</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                     <list cmlx:templateRef="trans">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
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                        <list>
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                        <list>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.514</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.423</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.178</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.582</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.151</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.555</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.118</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.524</scalar>
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</module>
