<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096148</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-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="-2.3370"
                        y3="-0.1035"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.2698"
                        y3="-0.0512"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0036"
                        y3="0.0349"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2515"
                        y3="-0.7511"
                        z3="0.0000"/>
                  <atom elementType="C" id="a5" x3="0.0419" y3="1.4861" z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2226"
                        y3="-0.6152"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9622"
                        y3="1.9191"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.5709"
                        y3="1.8270"
                        z3="-0.8952"/>
                  <atom elementType="H" id="a9" x3="0.5704" y3="1.8269" z3="0.8955"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.1040"
                        y3="-1.7123"
                        z3="-0.0001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <formula concise="C 2 H 4 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</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/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/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-3071.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=000096148.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000096148</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">16 16 14 14 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 0 2 2 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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="9">R1 R2 R3 R4 R5 R6 R7 R8 R9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 2 3 3 3 5 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">6 4 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="9">1.2263 1.2356 1.4809 1.4519 1.3815 1.0935 1.0943 1.0942 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">estimate D2E/DX2|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="13">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">4 4 5 2 3 3 3 7 7 8 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">3 3 3 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="13">5 6 6 3 7 8 9 8 9 9 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="13">120.2608 119.8721 119.8671 113.4418 111.5314 109.0581 109.0522 108.6825 108.687 109.8147 127.2655 120.8331 111.9014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="12">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">5 6 4 4 4 6 6 6 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">3 3 3 3 3 3 3 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">4 4 5 5 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="12">2 2 7 8 9 7 8 9 1 10 1 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="12">0.0 180.0 179.9831 59.9418 -59.9739 -0.0169 -120.0582 120.0261 180.0 -0.0056 0.0 179.9944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">44</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">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 990 NPrTT= 5188 LenC2= 968 LenP2D= 3861.</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= 68 RedAO= T EigKep= 6.95D-03 NBF= 68</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68</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 8 out of a maximum of 44</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="24">0.01004 0.01173 0.01901 0.01947 0.03905 0.07591 0.07817 0.13664 0.15962 0.16075 0.16533 0.16819 0.21594 0.22752 0.26410 0.33395 0.34325 0.34486 0.34621 0.38208 0.45531 0.49888 0.82402 0.86897</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.03235411D-05 EMin= 1.00446683D-02</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00254387 0.00001188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001399 0.00000930 0.00000930</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="34">2.36440 2.40201 2.69288 2.78019 2.68040 2.07829 2.08471 2.08472 2.09312 2.13973 1.98399 2.15946 1.97543 1.87559 1.92229 1.92228 1.92776 1.92772 1.88853 2.15223 2.18799 1.94296 0.00050 -3.14117 3.14141 1.04060 -1.04103 -0.00011 -2.10091 2.10065 -3.13965 -0.00172 0.00187 3.13980</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="34">-0.00069 -0.00056 0.00039 -0.00018 -0.00035 0.00032 -0.00001 -0.00001 0.00011 0.00008 0.00043 -0.00051 0.00031 -0.00001 -0.00026 -0.00024 0.00013 0.00013 0.00024 0.00026 -0.00003 -0.00022 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00015 0.00014 -0.00015 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="34">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="34">-0.00090 -0.00108 0.00178 -0.00025 -0.00101 0.00083 0.00000 0.00001 0.00055 -0.00007 0.00220 -0.00213 0.00043 0.00013 -0.00120 -0.00110 0.00039 0.00047 0.00127 0.00116 -0.00024 -0.00087 0.00013 0.00038 0.00008 0.00021 0.00008 -0.00020 -0.00006 -0.00019 -0.00737 0.00666 -0.00711 0.00691</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="34">-0.00090 -0.00108 0.00178 -0.00025 -0.00101 0.00083 0.00000 0.00001 0.00055 -0.00007 0.00220 -0.00213 0.00043 0.00013 -0.00120 -0.00111 0.00040 0.00047 0.00127 0.00113 -0.00027 -0.00090 0.00014 0.00039 0.00008 0.00021 0.00008 -0.00020 -0.00006 -0.00019 -0.00737 0.00666 -0.00711 0.00692</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="34">2.36350 2.40093 2.69466 2.77993 2.67939 2.07912 2.08472 2.08473 2.09367 2.13967 1.98619 2.15733 1.97586 1.87572 1.92109 1.92117 1.92816 1.92819 1.88980 2.15336 2.18771 1.94206 0.00063 -3.14078 3.14148 1.04081 -1.04094 -0.00030 -2.10097 2.10045 3.13616 0.00494 -0.00525 -3.13647</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">0.000694 0.000254 0.007130 0.002546</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">-5.161704e-06</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="9">R1 R2 R3 R4 R5 R6 R7 R8 R9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 2 3 3 3 5 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">6 4 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="9">1.2512 1.2711 1.425 1.4712 1.4184 1.0998 1.1032 1.1032 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =   -0.0007|-DE/DX =   -0.0006|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">4 4 5 2 3 3 3 7 7 8 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">3 3 3 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="13">5 6 6 3 7 8 9 8 9 9 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="13">122.5978 113.6744 123.7278 113.1835 107.4635 110.1392 110.1383 110.4526 110.4504 108.2045 123.3138 125.3624 111.3235</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="11">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">5 6 4 4 4 6 6 6 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">3 3 3 3 3 3 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="11">4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="11">2 2 7 8 9 7 8 9 1 10 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="11">0.0285 -179.9758 179.9893 59.6219 -59.6466 -0.006 -120.3734 120.3581 180.1112 -0.0984 0.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-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 =   -0.0002|-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="-2.3370"
                                 y3="-0.1035"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2698"
                                 y3="-0.0512"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0036"
                                 y3="0.0349"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2515"
                                 y3="-0.7511"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.0419" y3="1.4861" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2226"
                                 y3="-0.6152"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.9622"
                                 y3="1.9191"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.5709"
                                 y3="1.8270"
                                 z3="-0.8952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="0.5704" y3="1.8269" z3="0.8955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.1040"
                                 y3="-1.7123"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 4 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 4.607097 0.000000 2.337501 2.275030 0.000000 3.646467 1.235635 1.480902 0.000000 2.861118 2.706812 1.451913 2.543265 0.000000 1.226264 3.537648 1.381518 2.477830 2.452432 0.000000 2.445605 3.785222 2.114030 3.468492 1.093483 2.547643 0.000000 3.603345 2.686127 2.084000 2.812685 1.094275 3.159488 1.777561 0.000000 3.602963 2.686474 2.083905 2.812810 1.094247 3.159212 1.777589 1.790700 0.000000 2.026950 3.760556 2.064846 2.544069 3.397477 1.103492 3.634167 4.016608 4.016423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.3342864 2.3607955 1.9072201</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="18">-9.95023 -1.11696 -1.00677 -0.90430 -0.70538 -0.66194 -0.53730 -0.50548 -0.46922 -0.45900 -0.40991 -0.39693 -0.38595 -0.37961 -0.37843 -0.27352 -0.25179 -0.22820</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="45">-0.14855 -0.05049 0.03084 0.08284 0.09105 0.11751 0.15200 0.16103 0.18228 0.19952 0.20384 0.23597 0.28515 0.28768 0.33054 0.35314 0.40885 0.43383 0.44265 0.50161 0.53872 0.57657 0.57952 0.59575 0.63522 0.68588 0.71321 0.77082 0.83580 0.87417 0.91803 0.94290 1.04698 1.05206 1.12641 1.15662 1.29295 1.54163 1.59802 22.35369 22.51863 31.24041 31.38885 41.40796 41.48719</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="68">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="68">-18.84301 -18.78400 -14.16147 -14.09412 -10.02942 -9.95023 -1.11696 -1.00677 -0.90430 -0.70538 -0.66194 -0.53730 -0.50548 -0.46922 -0.45900 -0.40991 -0.39693 -0.38595 -0.37961 -0.37843 -0.27352 -0.25179 -0.22820 -0.14855 -0.05049 0.03084 0.08284 0.09105 0.11751 0.15200 0.16103 0.18228 0.19952 0.20384 0.23597 0.28515 0.28768 0.33054 0.35314 0.40885 0.43383 0.44265 0.50161 0.53872 0.57657 0.57952 0.59575 0.63522 0.68588 0.71321 0.77082 0.83580 0.87417 0.91803 0.94290 1.04698 1.05206 1.12641 1.15662 1.29295 1.54163 1.59802 22.35369 22.51863 31.24041 31.38885 41.40796 41.48719</array>
                     <matrix cols="68"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="68">-0.00001 0.58054 0.00000 0.00000 -0.00007 0.00000 -0.00295 -0.11104 0.04995 -0.00290 -0.03630 -0.02393 -0.00002 0.00000 0.02995 0.00000 0.05059 0.03338 0.00066 0.00000 0.00000 0.00205 -0.00114 0.00000 0.00000 0.01329 -0.00309 -0.02460 0.01261 0.00001 0.01948 -0.02749 0.03416 -0.00002 -0.00287 0.00006 0.02776 0.00393 0.01469 0.00693 0.00002 0.02501 0.00933 -0.02677 -0.00001 0.00473 -0.01662 0.00000 0.00182 0.00000 0.00340 0.00566 0.01803 -0.01447 -0.00050 -0.00002 0.00484 0.01529 0.00643 -0.01181 0.05895 0.13667 -0.00611 0.00190 -0.00273 0.00077 -0.44744 -1.67176 0.00000 0.45931 0.00001 0.00000 -0.00005 -0.00001 -0.00400 -0.14769 0.06669 -0.00389 -0.04873 -0.03221 -0.00004 0.00000 0.04008 0.00000 0.06750 0.04480 0.00084 -0.00001 0.00000 0.00303 -0.00143 0.00000 0.00000 0.01817 -0.00427 -0.03247 0.01653 0.00001 0.02630 -0.03599 0.04512 -0.00003 -0.00454 0.00008 0.03796 0.00440 0.01841 0.00892 0.00002 0.03408 0.01390 -0.03851 -0.00001 0.00418 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0.00001 -0.15426 0.00019 0.35381 -0.09783 -0.01607 0.22803 0.34996 0.00467 -0.91017 -0.25779 0.87141 0.52664 0.22529 0.00167 0.01284 0.02116 0.00988 0.01184 0.00797 -0.00044 0.00007 0.00002 0.00040 -0.00030 -0.00049 0.00331 -0.00042 -0.00160 -0.01374 0.00542 -0.00554 -0.02955 0.00050 -0.00002 -0.08135 0.00005 -0.00775 0.06788 -0.15530 -0.00004 0.00003 0.05555 0.00418 -0.00003 -0.00003 -0.36912 -0.12275 -0.79771 -0.00209 -0.00122 1.64463 1.08847 -0.45272 0.00041 1.13267 0.00031 0.27126 0.23707 -0.88293 -0.14292 -0.00002 0.22460 -0.35961 -0.60998 0.00038 -0.74404 -0.09303 0.00005 -0.88056 0.00013 -0.27936 -1.03533 -0.49447 -0.43513 -0.99233 -0.01125 2.28963 0.72191 -1.28756 -0.40666 -0.20889 -0.03860 -0.00782 -0.15787 -0.00662 0.01687 -0.01350 0.00551 -0.00002 0.00004 -0.00013 -0.00019 -0.00018 -0.00053 0.00347 0.00424 0.02483 0.09226 0.04321 -0.10352 0.02173 -0.10013 -0.04551 0.13248 0.05018 -0.08552 0.10778 0.13555 0.10481 -0.00751 -0.00241 -0.03663 -0.05656 0.04884 0.00583 -0.01282 -0.07672 0.13273 -0.01652 -0.03750 0.01550 -0.01154 0.00037 0.06155 -0.04899 0.00359 -0.04433 0.00393 0.04407 -0.03064 -0.06236 -0.11435 0.00137 -0.15295 -0.06332 0.06982 -0.17003 -0.09563 -0.00960 0.13859 0.04643 0.20657 0.58146 -1.05917 0.45153 0.55058 0.11817 0.34235 0.02486 -0.07285 0.01146 0.02458 0.00526 0.01055 0.00143 -0.00301 -0.00028 -0.00013 -0.00033 -0.00039 0.00003 0.00445 -0.00026 -0.00414 -0.00619 -0.00231 0.00869 -0.04064 0.00900 -0.05205 -0.02852 0.06312 0.03340 -0.06308 0.07581 0.11142 0.08864 -0.00928 -0.00327 -0.04693 -0.18443 0.16680 -0.15484 -0.85729 -1.33915 1.66687 -0.33311 -0.35145 0.11492 0.29211 -0.22444 0.63426 -0.28026 -0.34461 -0.62282 -0.03732 0.11614 -0.40616 -0.14124 -0.31320 -0.37415 -0.09743 -0.31272 -0.23354 0.15677 -0.05269 -0.20697 -1.31150 -0.52167 -0.95620 -0.66257 1.91627 -0.48359 -0.64724 0.42661 0.20244 0.40661 0.02082 -0.03059 -0.19386 0.01844 0.02195 0.02722 0.00505 -0.00002 0.00004 -0.00013 -0.00019 -0.00018 -0.00053 0.00347 0.00424 0.02483 0.09226 0.04320 -0.10351 0.02171 0.10017 -0.04552 -0.13258 0.05010 -0.08542 0.10772 -0.13556 -0.10485 -0.00752 -0.00241 0.03664 0.05657 0.04880 0.00590 -0.01285 -0.07672 -0.13267 -0.01667 -0.03761 0.01550 0.01154 0.00038 -0.06174 -0.04875 0.00354 -0.04427 0.00398 -0.04405 -0.03060 -0.06236 -0.11436 -0.00117 -0.15296 -0.06339 -0.06972 -0.16986 0.09570 -0.00981 0.13858 0.04651 0.20647 0.58192 1.05447 0.46204 0.55065 0.11778 0.34220 0.02469 -0.07287 0.01146 0.02459 0.00526 0.01054 0.00142 -0.00301 -0.00028 -0.00013 -0.00033 -0.00039 0.00003 0.00445 -0.00026 -0.00414 -0.00619 -0.00231 0.00870 -0.04064 0.00897 0.05206 -0.02850 -0.06319 0.03333 -0.06301 0.07579 -0.11142 -0.08866 -0.00934 -0.00329 0.04697 0.18452 0.16658 -0.15433 -0.85778 -1.33923 -1.66609 -0.33510 -0.35279 0.11470 -0.29241 -0.22416 -0.63553 -0.27765 -0.34412 -0.62200 -0.03718 -0.11646 -0.40591 -0.14141 -0.31320 0.37415 -0.09699 -0.31245 0.23363 0.15676 0.05252 -0.20716 -1.31129 -0.52176 -0.95638 -0.66309 -1.91092 -0.50285 -0.64728 0.42762 0.20286 0.40696 0.02072 -0.03059 -0.19390 0.01846 0.02194 0.02724 0.00504 -0.00012 -0.00020 -0.00004 -0.00020 -0.00064 -0.00021 0.00520 0.03399 0.01070 -0.03989 -0.06643 -0.17331 0.09755 0.00001 0.13457 0.00001 -0.09807 -0.00357 -0.05233 0.00000 0.00001 0.14531 -0.07739 0.00000 -0.00002 0.02957 -0.09248 0.09102 -0.05455 -0.00006 0.03223 0.00871 -0.08370 0.00004 -0.02771 -0.00012 -0.07333 0.16044 0.12181 -0.03093 -0.00012 -0.19419 0.01118 -0.08760 -0.00005 0.06997 -0.04469 -0.00001 -0.01243 0.00001 0.21625 -0.22145 -0.32645 0.21162 0.59197 -0.00227 0.43610 -1.04793 -0.45025 0.01605 0.31595 0.17424 0.04145 0.00308 0.00743 0.01024 0.01356 0.01251 0.00034 0.00066 0.00037 -0.00007 0.00303 0.00208 -0.00435 -0.00109 0.00656 -0.00457 -0.01738 -0.04514 0.03391 0.00000 0.02875 0.00001 -0.12065 -0.00845 -0.03208 0.00002 0.00000 0.25353 -0.11362 0.00000 -0.00007 0.06030 -0.60934 0.49850 -0.70991 -0.00087 0.83366 0.38360 -0.26085 0.00016 -0.46237 0.00067 0.05768 1.60809 2.59345 0.33447 -0.00034 -0.47575 -0.44299 0.01496 0.00002 0.17440 -0.22776 -0.00001 0.18488 0.00022 1.23878 0.28911 1.24249 -1.77747 -0.64199 0.00546 -1.10494 2.68268 0.62118 0.35330 -0.89063 -0.82174 -0.15217 -0.05890 -0.03434 0.01021 -0.04299 -0.07057</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="68">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="68">1.13253 0.85917 0.98009 0.84194 1.09820 1.30155 0.98087 0.24759 0.39723 0.35712 1.13271 0.85889 0.99558 0.91366 1.07153 1.27607 0.96317 0.25140 0.35439 0.34789 1.15947 0.83074 0.85931 0.66208 0.95709 0.96327 1.09296 0.06684 0.07599 0.41992 1.16066 0.82942 0.98030 0.85954 0.81602 1.06906 0.75577 0.02073 0.19412 0.21944 1.17416 0.81445 0.73496 0.69061 0.99679 0.76194 0.97032 0.21603 0.06373 0.21233 1.17449 0.81435 0.80453 0.33093 0.84759 0.97072 0.72042 0.05195 0.15595 0.14968 0.50370 0.21601 0.50930 0.22973 0.50931 0.22971 0.51228 0.27973</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5447 0.9686 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1113</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.0484 -31.0934 -33.0289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7306 0.0001 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.6582 6.2968 4.3613 1.7306 0.0001 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.6911 -3.3330 0.0010 -3.5068 -1.7428 -0.0008 2.2578 -1.3606 -0.0009 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-586.3166 -173.0802 -34.5715 -6.0568 -0.0002 1.6001 -0.0014 -0.0001 0.0012 -109.0318 -82.8061 -34.2550 -0.0016 0.0003 0.2472</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="-2.351385"
                                 y3="-0.124088"
                                 z3="-0.000785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.238521"
                                 y3="-0.100383"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.007845"
                                 y3="0.061828"
                                 z3="0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.153982"
                                 y3="-0.763287"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.063616"
                                 y3="1.531303"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.224373"
                                 y3="-0.66751"
                                 z3="0.000923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.968208"
                                 y3="1.911914"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.604864"
                                 y3="1.885054"
                                 z3="-0.893785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.605198"
                                 y3="1.885433"
                                 z3="0.893516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.03927"
                                 y3="-1.759564"
                                 z3="-0.000752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 4 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 4.589967 0.000000 2.350904 2.252214 0.000000 3.563169 1.271089 1.425011 0.000000 2.927892 2.718935 1.471212 2.540480 0.000000 1.251187 3.509026 1.418405 2.380282 2.548273 0.000000 2.461398 3.785822 2.084494 3.414731 1.099785 2.592113 0.000000 3.684225 2.722098 2.121107 2.848552 1.103184 3.265302 1.809543 0.000000 3.685014 2.722023 2.121097 2.848700 1.103184 3.265206 1.809520 1.787301 0.000000 2.096766 3.673798 2.093157 2.408925 3.470758 1.107631 3.672165 4.096819 4.097559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7667299 2.4102803 1.9135581</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= 67 67 67 68 68 MxSgAt= 10 MxSgA2= 10.</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 990 NPrTT= 5188 LenC2= 967 LenP2D= 3860.</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= 68 RedAO= T EigKep= 6.64D-03 NBF= 68</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68</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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10.</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">-337.885441644652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-337.823002655866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062438988786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-337.733752838668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089249817198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-335.821098577176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.912654261492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-335.821090305425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008271751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-335.750172389639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070917915786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-336.897689132609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.147516742970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-332.651833452913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.245855679696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-337.910535801358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.258702348445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.032147952791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121612151433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.068724728140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036576775349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.078747692206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010022964067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.080889820334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002142128127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081075485674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185665340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081080257622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004771948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081081599349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001341728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081081659395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081081669670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081081670922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.081081670925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-338.081081671</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">3.369811408796e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.245887658553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.442252297310e+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=3676391.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       33258 IEndB=       33258 NGot=   939524096 MDV=   936737808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   936737808 LenY=   936732743</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=   2346 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">2.14309914e-01 3.81091579e-01 -3.77425636e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="10">8 8 7 7 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033463685 0.027737971 0.000003435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020445204 0.018408164 -0.000000085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012036944 0.017067537 -0.000007292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036151808 -0.022639940 0.000000050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007083679 0.009382423 -0.000009588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020221824 -0.050012819 -0.000011103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006181384 -0.004106145 0.000003138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005274363 0.004957609 -0.003082255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005276839 0.004976999 0.003099162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005458024 -0.005771800 0.000004539</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050012819</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016525226</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">-338.088009320293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088008850520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000469774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088009469111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016378035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006908924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016328884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016398105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016397743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016402518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016403369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016403402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088016403405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-338.088016403</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">3.367373943403e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.243428898751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.431821343602e+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=3676391.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       33258 IEndB=       33258 NGot=   939524096 MDV=   936737808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   936737808 LenY=   936732743</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=   2346 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="68">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="68">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="68">-18.826239 -18.792942 -14.151576 -14.104173 -10.039791 -9.958634 -1.088096 -0.999034 -0.905094 -0.714963 -0.656392 -0.543077 -0.495161 -0.465703 -0.461970 -0.403082 -0.395551 -0.387209 -0.376701 -0.365643 -0.276089 -0.257684 -0.222575 -0.145117 -0.067612 0.059101 0.072821 0.083429 0.113425 0.145542 0.152811 0.169765 0.187932 0.201516 0.219490 0.277493 0.284131 0.301326 0.353167 0.412735 0.440222 0.441681 0.479765 0.520012 0.573479 0.575865 0.599134 0.638692 0.688262 0.707825 0.761366 0.834428 0.871883 0.923246 0.930727 1.031017 1.064830 1.117758 1.144752 1.288913 1.544026 1.594994 22.334295 22.504091 31.242748 31.386739 41.419009 41.479423</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="68">29.116864 29.117642 22.049462 22.044271 15.957746 15.957189 2.503824 2.585350 2.347922 1.717756 2.227919 1.529023 2.025436 1.339285 1.905805 2.002419 1.577628 1.626826 1.631102 2.068934 2.136070 2.317859 2.582365 2.539871 2.167683 2.509672 1.856511 1.740979 1.700658 0.910231 1.184871 1.625343 2.284259 1.430669 1.657923 2.683826 1.208825 2.280917 1.477125 2.140521 2.021219 2.732141 2.847985 2.834136 2.092698 2.214281 2.254702 2.548247 2.490824 2.615476 2.740889 2.656006 2.735999 2.769875 2.855696 2.517060 2.846956 2.757884 3.210013 3.761773 4.844350 5.077943 57.398583 57.394284 80.092871 80.063451 105.849859 105.846811</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.367373943403D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT205.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T14:01:34.000+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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N N C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.196283 -0.165281 -0.087677 0.094947 -0.635326 -0.020606 0.280294 0.260970 0.260977 0.207983</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="18">-9.95863 -1.08810 -0.99903 -0.90509 -0.71496 -0.65639 -0.54308 -0.49516 -0.46570 -0.46197 -0.40308 -0.39555 -0.38721 -0.37670 -0.36564 -0.27609 -0.25768 -0.22258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="45">-0.14512 -0.06761 0.05910 0.07282 0.08343 0.11343 0.14554 0.15281 0.16976 0.18793 0.20152 0.21949 0.27749 0.28413 0.30133 0.35317 0.41273 0.44022 0.44168 0.47976 0.52001 0.57348 0.57587 0.59913 0.63869 0.68826 0.70783 0.76137 0.83443 0.87188 0.92325 0.93073 1.03102 1.06483 1.11776 1.14475 1.28891 1.54403 1.59499 22.33429 22.50409 31.24275 31.38674 41.41901 41.47942</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="68">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="68">-18.82624 -18.79294 -14.15158 -14.10417 -10.03979 -9.95863 -1.08810 -0.99903 -0.90509 -0.71496 -0.65639 -0.54308 -0.49516 -0.46570 -0.46197 -0.40308 -0.39555 -0.38721 -0.37670 -0.36564 -0.27609 -0.25768 -0.22258 -0.14512 -0.06761 0.05910 0.07282 0.08343 0.11343 0.14554 0.15281 0.16976 0.18793 0.20152 0.21949 0.27749 0.28413 0.30133 0.35317 0.41273 0.44022 0.44168 0.47976 0.52001 0.57348 0.57587 0.59913 0.63869 0.68826 0.70783 0.76137 0.83443 0.87188 0.92325 0.93073 1.03102 1.06483 1.11776 1.14475 1.28891 1.54403 1.59499 22.33429 22.50409 31.24275 31.38674 41.41901 41.47942</array>
                        <matrix cols="68"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="68">-0.00002 0.58056 0.00000 0.00000 -0.00005 0.00000 -0.00612 -0.11124 0.04991 -0.00060 -0.04030 -0.02192 -0.00041 -0.00013 0.02900 0.04922 0.00004 -0.03246 -0.00012 -0.00696 0.00000 0.00222 -0.00042 -0.00001 0.00005 -0.01267 0.00303 -0.02830 0.01213 0.00000 0.01866 -0.02782 0.03006 0.00006 -0.01345 0.02716 -0.00031 0.00702 0.01627 0.01623 0.00063 0.02525 0.00539 -0.01586 0.00045 0.01185 0.01620 -0.00004 0.00283 0.00000 0.00404 0.00153 0.01770 -0.00370 -0.01009 0.00004 0.00824 0.01135 0.00477 -0.01249 0.06969 0.13225 -0.00495 0.00182 -0.00316 0.00122 -0.58865 -1.62740 0.00000 0.45932 0.00001 0.00000 -0.00004 -0.00001 -0.00819 -0.14794 0.06661 -0.00082 -0.05409 -0.02951 -0.00057 -0.00017 0.03881 0.06567 0.00005 -0.04350 -0.00016 -0.00944 0.00000 0.00317 -0.00042 -0.00001 0.00007 -0.01717 0.00444 -0.03756 0.01603 0.00000 0.02516 -0.03649 0.03967 0.00008 -0.01827 0.03721 -0.00044 0.00919 0.01979 0.02232 0.00087 0.03516 0.00893 -0.02321 0.00052 0.01377 0.02120 -0.00005 0.00472 0.00001 0.00587 0.00260 0.02737 -0.00436 -0.01685 0.00006 0.01456 0.01949 0.00826 -0.02018 0.11629 0.22136 0.00167 -0.00047 0.00215 -0.00083 0.64015 1.77317 -0.00009 0.00855 -0.00009 0.00005 0.00026 0.00015 0.02494 0.43173 -0.19771 0.00306 0.16334 0.09094 0.00209 0.00051 -0.11394 -0.19063 -0.00014 0.13006 0.00045 0.03110 -0.00002 -0.01278 -0.00109 0.00003 -0.00025 0.05175 -0.02170 0.09306 -0.03557 0.00002 -0.07499 0.08313 -0.09405 -0.00019 0.05489 -0.11849 0.00173 -0.01959 -0.00522 -0.07222 -0.00320 -0.12835 -0.06869 0.11420 0.00066 0.01769 -0.04567 0.00016 -0.03585 -0.00010 -0.02855 -0.02652 -0.16842 -0.00195 0.14065 -0.00044 -0.13262 -0.16326 -0.06969 0.14733 -0.99069 -1.91358 -0.00984 -0.00592 0.00717 -0.00526 -0.14502 -0.42720 0.00024 -0.00660 -0.00002 -0.00048 -0.00124 -0.00078 0.01260 0.30018 -0.12968 -0.01435 0.14129 0.06955 0.00674 0.00072 -0.15490 -0.26867 -0.00018 0.16995 0.00070 0.01276 0.00011 -0.00127 0.00818 0.00006 -0.00029 0.16608 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="68">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="68">1.13258 0.85912 0.98274 0.85315 1.09908 1.28550 0.97424 0.25862 0.39997 0.36049 1.13275 0.85888 0.99470 0.92681 1.04235 1.28742 0.96142 0.25786 0.38670 0.35904 1.15948 0.83075 0.86107 0.66479 0.95636 0.95900 1.09063 0.06634 0.08040 0.41331 1.16059 0.82952 0.97236 0.84965 0.82310 1.07742 0.76014 0.01537 0.20475 0.23013 1.17421 0.81447 0.73607 0.69593 0.99400 0.74170 0.96870 0.20909 0.06627 0.21270 1.17461 0.81431 0.81017 0.35040 0.83058 0.95612 0.70537 0.05052 0.14607 0.15539 0.50205 0.22642 0.50468 0.23053 0.50469 0.23052 0.50548 0.27036</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N N C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.205488 -0.207927 -0.082134 0.076978 -0.613144 0.006448 0.271526 0.264785 0.264795 0.224162</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.98718391e-02 4.22340320e-01 5.34182512e-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">0.0505 1.0735 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0747</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.8727 -30.5142 -33.1746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2855 -0.0039 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3522 7.0063 4.3459 2.2855 -0.0039 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.0405 -2.4719 -0.0111 -2.8166 -0.1688 0.0068 2.6648 -0.9891 -0.0066 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-582.2106 -179.9048 -34.8240 -7.0171 -0.0371 2.0353 0.0130 -0.0168 0.0030 -108.9986 -81.9605 -35.5992 0.0008 -0.0022 -0.0635</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">-338.0880164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.437E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.727E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.4400734,5.2090096,3.2310638,1.6992196,-0.0028748,0.0005718</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H4N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0198718 0.4223403 0.0005342</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="-2.35138531"
                        y3="-0.12408789"
                        z3="-0.00078523">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000571139 -0.000410588 0.000152068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000413729 -0.000406857 -0.000022244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000179613 -0.000439427 0.000081769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000872704 0.000378736 0.000040938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037000 0.000182438 0.000026553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000650757 0.001142404 -0.000411653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000327981 0.000047650 -0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010179 -0.000203353 -0.000072434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006132 -0.000194429 0.000070021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000107548 -0.000096573 0.000140881</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23852067"
                        y3="-0.1003829"
                        z3="0.00009579"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.00784465"
                        y3="0.06182755"
                        z3="0.00037945"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.15398193"
                        y3="-0.76328691"
                        z3="0.00008877"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06361621"
                        y3="1.53130317"
                        z3="0.00004117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22437251"
                        y3="-0.66751022"
                        z3="0.00092316"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.96820836"
                        y3="1.91191365"
                        z3="0.00017741"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.60486429"
                        y3="1.88505409"
                        z3="-0.89378479"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.60519752"
                        y3="1.88543312"
                        z3="0.89351592"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.03926978"
                        y3="-1.75956366"
                        z3="-0.00075166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096148</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-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">24</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H4N2O2)]</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="-2.35139"
                        y3="-0.12409"
                        z3="-0.00079"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23852"
                        y3="-0.10038"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.00785"
                        y3="0.06183"
                        z3="0.00038"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.15398"
                        y3="-0.76329"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06362"
                        y3="1.5313"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22437"
                        y3="-0.66751"
                        z3="0.00092"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.96821"
                        y3="1.91191"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.60486"
                        y3="1.88505"
                        z3="-0.89379"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.6052"
                        y3="1.88543"
                        z3="0.89352"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.03927"
                        y3="-1.75956"
                        z3="-0.00075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <formula concise="C 2 H 4 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</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/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/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-24860.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=000096148-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">000096148</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">16 16 14 14 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 0 2 2 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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">0.001132 0.000370 0.003282 0.001552</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">-3.868697e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">225.4213522545</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">23</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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="-2.351385"
                                 y3="-0.124088"
                                 z3="-0.000785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.238521"
                                 y3="-0.100383"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.007845"
                                 y3="0.061828"
                                 z3="0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.153982"
                                 y3="-0.763287"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.063616"
                                 y3="1.531303"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.224373"
                                 y3="-0.66751"
                                 z3="0.000923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.968208"
                                 y3="1.911914"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.604864"
                                 y3="1.885054"
                                 z3="-0.893785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.605198"
                                 y3="1.885433"
                                 z3="0.893516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.03927"
                                 y3="-1.759564"
                                 z3="-0.000752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 4 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 4.589967 0.000000 2.350903 2.252215 0.000000 3.563169 1.271089 1.425011 0.000000 2.927892 2.718936 1.471212 2.540481 0.000000 1.251186 3.509027 1.418406 2.380283 2.548273 0.000000 2.461399 3.785822 2.084494 3.414731 1.099784 2.592113 0.000000 3.684224 2.722098 2.121107 2.848553 1.103184 3.265301 1.809543 0.000000 3.685015 2.722023 2.121097 2.848700 1.103185 3.265206 1.809520 1.787301 0.000000 2.096766 3.673799 2.093157 2.408926 3.470758 1.107632 3.672166 4.096819 4.097559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H4N2O2</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="2.341706"
                                 y3="-0.105174"
                                 z3="0.000844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.246803"
                                 y3="-0.220896"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0064"
                                 y3="0.009472"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.142629"
                                 y3="-0.850552"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.122463"
                                 y3="1.476099"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.23172"
                                 y3="-0.682578"
                                 z3="-0.000864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.897324"
                                 y3="1.887875"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.674206"
                                 y3="1.813246"
                                 z3="0.893844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.674551"
                                 y3="1.813615"
                                 z3="-0.893457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.079873"
                                 y3="-1.77975"
                                 z3="0.000811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 4 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7667305 2.4102801 1.9135580</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= 990 NPrTT= 5188 LenC2= 967 LenP2D= 3860.</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= 68 RedAO= T EigKep= 6.64D-03 NBF= 68</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68</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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10.</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">-337.886710329014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-337.815147575932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071562753082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-337.689920793560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.125226782372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-335.633914561882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.056006231678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-335.633935604189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021042307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-335.655018432086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021082827897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-336.602781674776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.947763242689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-329.466255292966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.136526381810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-336.004388120549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.538132827583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.074574071642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.070185951093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.067716510852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006857560790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.083663923800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015947412948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.087885035840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004221112041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.087996905003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111869163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088005546275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008641272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088017603157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012056882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088018087652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088018420271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088018485847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088018490603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.088018490611</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">-338.088018491</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">3.367373667180e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.243428842233e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.431821047703e+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=3676503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       33370 IEndB=       33370 NGot=   402653184 MDV=   399866784</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   399866784 LenY=   399861719</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=   2346 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=    10.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     11 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=1111111111</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= 402653012 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=3644599.</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= 2346 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 0 Test12= 3.14D-15 3.03D-09 XBig12= 2.75D+02 1.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 30 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 1 Test12= 3.14D-15 3.03D-09 XBig12= 1.81D+02 3.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 2 Test12= 3.14D-15 3.03D-09 XBig12= 7.80D-01 1.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 3 Test12= 3.14D-15 3.03D-09 XBig12= 7.89D-04 5.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.14D-15 3.03D-09 XBig12= 2.01D-07 7.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 3.14D-15 3.03D-09 XBig12= 1.12D-11 5.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.14D-15 3.03D-09 XBig12= 3.77D-15 1.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 147 with 33 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 45.15 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">70.619 1.504 41.553 0.006 0.002 23.292</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">196.910 13.109 68.298 0.039 0.014 34.314</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">PT97.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T14:02:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-18.82624 -18.79294 -14.15158 -14.10418 -10.03979 -9.95863 -1.08810 -0.99903 -0.90509 -0.71496 -0.65639 -0.54308 -0.49516 -0.46570 -0.46197 -0.40308 -0.39555 -0.38721 -0.37670 -0.36564 -0.27609 -0.25769 -0.22258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="45">-0.14512 -0.06761 0.05910 0.07282 0.08343 0.11343 0.14555 0.15281 0.16976 0.18793 0.20152 0.21949 0.27749 0.28412 0.30133 0.35317 0.41272 0.44021 0.44168 0.47976 0.52001 0.57348 0.57585 0.59913 0.63869 0.68826 0.70783 0.76137 0.83443 0.87188 0.92325 0.93073 1.03102 1.06483 1.11776 1.14476 1.28891 1.54403 1.59499 22.33429 22.50409 31.24274 31.38674 41.41901 41.47942</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="10">1 2 3 4 5 6 7 8 9 10</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N N C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="10">-0.205490 -0.207927 -0.082158 0.076988 -0.613132 0.006451 0.271530 0.264784 0.264793 0.224162</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">O O N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">-0.205490 -0.207927 -0.082158 0.076988 0.187974 0.230612</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">-3.26796180e-02 4.21546719e-01 -5.33653597e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.06191927e+01 1.50431727e+00 4.15530675e+01 6.42716980e-03 2.19844039e-03 2.32916508e+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">-8.5562 -0.0009 -0.0004 0.0002 5.6774 16.4173 111.7298 149.0070 254.3540</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="24">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="24">111.7134 149.0028 254.3539 285.9159 335.2828 385.0592 493.1814 732.6772 814.8607 896.9504 974.3374 1114.7675 1149.4601 1304.6661 1354.3036 1382.1097 1414.9243 1460.2142 1473.2380 1631.9520 3009.3418 3024.5656 3098.7065 3140.9908</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="24">1.0295 8.8589 7.2887 3.2471 2.7153 5.6926 12.3456 5.3621 5.5450 3.2015 1.5911 1.3360 2.1988 5.0232 1.4352 4.4714 1.1991 1.0424 1.0863 7.4148 1.0331 1.0904 1.1012 1.1021</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="24">0.0076 0.1159 0.2778 0.1564 0.1798 0.4973 1.7692 1.6960 2.1693 1.5175 0.8900 0.9782 1.7117 5.0377 1.5509 5.0324 1.4144 1.3096 1.3891 11.6349 5.5124 5.8770 6.2296 6.4062</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="24">0.0802 10.3129 22.6760 2.8622 22.2972 2.4439 7.4774 78.2559 27.9132 277.6018 4.0586 0.1199 35.3919 39.6855 15.6232 161.6178 53.4599 24.6946 33.5741 204.5265 8.8130 24.2383 11.2335 0.1443</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="10">8 8 7 7 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="720">0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.57 -0.50 -0.06 -0.29 0.50 0.06 -0.29 0.00 0.00 0.01 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.05 -0.09 -0.17 -0.13 0.09 0.17 -0.13 0.00 0.00 -0.57 -0.09 0.34 0.00 0.05 0.33 0.00 0.00 -0.30 0.00 -0.14 -0.06 0.00 0.05 -0.31 0.00 0.11 -0.07 0.00 0.06 -0.35 0.00 0.05 -0.30 -0.01 0.05 -0.30 0.01 0.46 -0.11 0.00 0.11 -0.12 0.00 0.11 0.15 0.00 0.05 0.00 0.00 0.04 0.02 0.00 -0.33 -0.04 0.00 0.06 -0.01 0.00 -0.47 0.29 0.00 -0.46 -0.22 -0.01 -0.46 -0.22 0.01 -0.03 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 0.25 0.00 0.00 0.12 0.00 -0.17 0.12 0.00 0.17 0.12 0.00 0.00 0.87 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 0.37 0.00 0.00 -0.41 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.23 -0.07 0.41 -0.33 0.07 -0.41 -0.33 0.00 0.00 -0.17 0.52 -0.04 0.00 -0.45 -0.04 0.00 0.04 -0.01 0.00 -0.45 -0.05 0.00 0.02 0.00 0.00 0.34 0.15 0.00 0.00 0.06 0.00 0.03 0.02 0.00 0.03 0.02 0.00 0.39 0.14 0.00 -0.10 0.08 0.00 -0.22 -0.10 0.00 0.16 0.00 0.00 0.11 0.33 0.00 0.00 -0.01 0.00 0.14 -0.32 0.00 -0.21 0.47 0.00 -0.21 -0.28 -0.02 -0.21 -0.28 0.02 0.20 -0.32 0.00 0.08 -0.05 0.00 -0.08 -0.05 0.00 -0.13 0.05 0.00 0.17 0.27 0.00 0.01 -0.42 0.00 -0.08 0.25 0.00 0.08 -0.58 0.00 0.09 -0.26 -0.02 0.09 -0.25 0.02 -0.23 0.28 0.00 -0.07 -0.01 0.00 0.01 -0.01 0.00 0.27 0.12 0.00 -0.13 -0.08 0.00 0.12 -0.13 0.00 -0.13 0.11 0.00 -0.16 0.54 0.00 -0.16 -0.41 -0.05 -0.16 -0.41 0.05 -0.30 0.14 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.31 -0.14 0.62 -0.19 0.14 -0.62 -0.19 0.00 0.00 0.07 0.03 -0.03 0.00 -0.02 0.01 0.00 -0.14 -0.16 0.00 0.07 0.01 0.00 0.16 0.10 0.00 -0.04 0.10 0.00 -0.09 0.64 0.00 -0.29 -0.35 -0.10 -0.29 -0.35 0.10 0.20 0.07 0.00 0.06 0.07 0.00 0.10 0.00 0.00 -0.29 0.31 0.00 -0.06 -0.08 0.00 0.14 -0.16 0.00 0.14 -0.22 0.00 -0.11 0.42 0.00 -0.30 -0.03 -0.29 -0.30 -0.03 0.29 -0.32 -0.17 0.00 0.04 0.05 0.00 -0.08 0.05 0.00 0.02 -0.04 0.00 0.09 -0.07 0.00 0.00 0.04 0.00 0.01 -0.03 0.00 0.07 -0.11 0.00 -0.05 -0.07 0.01 -0.05 -0.07 -0.01 -0.96 0.08 0.00 0.09 0.07 0.00 0.23 -0.15 0.00 -0.03 -0.18 0.00 -0.25 0.25 0.00 -0.01 0.03 0.00 -0.05 -0.03 0.00 -0.10 0.23 0.00 0.11 0.06 0.06 0.11 0.06 -0.06 -0.80 0.05 0.00 0.02 0.01 0.00 0.03 -0.02 0.00 -0.01 0.05 0.00 -0.04 0.02 0.00 0.01 0.09 0.00 -0.01 -0.03 0.00 0.28 -0.60 0.00 -0.21 -0.47 0.07 -0.21 -0.47 -0.08 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.73 0.34 0.34 0.06 -0.34 -0.34 0.06 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.05 0.04 0.00 0.01 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.13 0.27 0.00 0.45 -0.31 0.40 0.45 -0.31 -0.40 -0.01 -0.02 0.00 0.34 0.17 0.00 -0.05 0.03 0.00 0.04 0.03 0.00 0.08 -0.03 0.00 -0.02 -0.03 0.00 -0.56 -0.24 0.00 -0.07 0.08 0.00 0.02 0.16 -0.05 0.02 0.16 0.05 0.49 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 -0.01 0.00 0.43 0.17 0.00 -0.30 0.18 0.51 -0.30 0.18 -0.51 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.00 0.04 0.01 0.00 -0.03 0.02 0.05 -0.03 0.02 -0.05 -0.12 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.03 0.36 -0.21 -0.56 -0.36 0.21 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 0.82 0.34 0.00 0.14 -0.10 -0.27 0.14 -0.10 0.27 0.00 0.00 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="10">8 8 7 7 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="10">15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">88.02728</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">205.86252 748.76824 943.13378</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99985 -0.01729 -1.0E-4 0.01729 0.99985 -9.0E-5 1.0E-4 9.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.42074 0.11568 0.09184</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.76673 2.41028 1.91356</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">179395.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="24">160.73 214.38 365.96 411.37 482.40 554.01 709.58 1054.16 1172.40 1290.51 1401.85 1603.90 1653.81 1877.12 1948.54 1988.55 2035.76 2100.92 2119.66 2348.01 4329.77 4351.67 4458.34 4519.18</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.068328</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.074731</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.075675</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.038232</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-338.019690</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-338.013288</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-338.012344</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
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                  <array dataType="xsd:double" dictRef="cc:forces" size="30">-0.00056838 0.00040483 -0.00015209 0.00040146 0.00040495 0.00002223 0.00019632 0.00041680 -0.00008182 -0.00086674 -0.00038181 -0.00004088 -0.00006310 -0.00013825 -0.00002672 0.00065276 -0.00113172 0.00041168 0.00033289 -0.00006904 0.00000584 0.00001324 0.00020303 0.00007433 0.00000940 0.00019423 -0.00007166 -0.00010784 0.00009699 -0.00014089</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.351385"
                        y3="-0.124088"
                        z3="-0.000785">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000568383 -0.000404827 0.000152094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000401463 -0.000404951 -0.000022227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000196324 -0.000416799 0.000081822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000866741 0.000381809 0.000040881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000063104 0.000138249 0.000026723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000652760 0.001131722 -0.000411681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000332889 0.000069041 -0.000005840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013236 -0.000203028 -0.000074329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009399 -0.000194226 0.000071662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000107842 -0.000096990 0.000140894</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.238521"
                        y3="-0.100383"
                        z3="0.000096"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.007845"
                        y3="0.061828"
                        z3="0.000379"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.153982"
                        y3="-0.763287"
                        z3="0.000089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.063616"
                        y3="1.531303"
                        z3="0.000041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.224373"
                        y3="-0.66751"
                        z3="0.000923"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.968208"
                        y3="1.911914"
                        z3="0.000177"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.604864"
                        y3="1.885054"
                        z3="-0.893785"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.605198"
                        y3="1.885433"
                        z3="0.893516"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.03927"
                        y3="-1.759564"
                        z3="-0.000752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,3.2,5.1,6.1/rA:10O1O1NN2CC3HHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;/rC:;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
