<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000123196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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="-1.3340"
                        y3="1.7633"
                        z3="0.0127"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1907"
                        y3="-1.2108"
                        z3="0.0114"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3888"
                        y3="-0.8482"
                        z3="-0.0037"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.7278"
                        y3="0.6182"
                        z3="-0.0033"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.1191"
                        y3="-1.4527"
                        z3="-0.0045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6276"
                        y3="0.7778"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0641"
                        y3="-0.7300"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1982"
                        y3="-0.6233"
                        z3="-0.0034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6850"
                        y3="1.7056"
                        z3="-0.0112"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.1699"
                        y3="-2.4649"
                        z3="-0.0041"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.3394"
                        y3="1.5899"
                        z3="-0.8798"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.2984"
                        y3="1.6353"
                        z3="0.8916"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1761"
                        y3="2.6718"
                        z3="-0.0464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 4 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.0544</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/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/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-8982.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=000123196.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000123196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 16 14 14 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 2 2 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 4 4 4 5 5 5 6 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">6 7 8 6 7 9 7 8 10 8 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2126 1.225 1.2117 1.3648 1.3895 1.4487 1.3865 1.361 1.0135 1.5128 1.0937 1.0937 1.0926</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">6 6 7 7 7 8 1 1 4 2 2 4 3 3 5 4 4 4 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">7 9 9 8 10 10 4 8 8 4 5 5 5 6 6 11 12 13 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">110.7212 124.6411 124.6377 111.037 124.2894 124.6728 132.3483 122.2089 105.4421 127.1175 125.4724 107.4096 131.757 122.8555 105.3874 108.6796 108.5307 110.8669 108.2516 110.2835 110.1606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="26">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">7 7 9 9 6 6 9 9 6 6 6 7 7 7 8 8 10 10 7 7 10 10 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">1 8 1 8 2 5 2 5 11 12 13 11 12 13 2 4 2 4 3 6 3 6 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">179.2152 -0.4853 -0.7861 179.5135 -179.209 0.5359 0.7923 -179.4628 -123.2469 119.2364 -1.8807 56.7517 -60.765 178.1179 179.3921 -0.3581 -0.3105 179.9393 -179.8212 0.0634 -0.1199 179.7647 0.416 -179.4815 -179.8456 0.2569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">70</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1953 NPrTT= 10354 LenC2= 1887 LenP2D= 7224.</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= 98 RedAO= T EigKep= 2.47D-03 NBF= 98</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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 4 out of a maximum of 70</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="33">0.01046 0.01167 0.01482 0.01590 0.01741 0.01843 0.02001 0.02057 0.07401 0.07837 0.13026 0.16000 0.16176 0.16660 0.18825 0.24061 0.25000 0.25002 0.25192 0.25411 0.29602 0.34389 0.34480 0.34651 0.39385 0.44101 0.44437 0.45465 0.49578 0.50020 0.92927 0.96400 0.99062</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.63900345D-06.</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">0.00215656 0.00000550 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000566 0.00000344 0.00000344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="60">2.35581 2.35586 2.35168 2.66547 2.68522 2.77472 2.68477 2.65767 1.92951 2.95170 2.08309 2.08353 2.08181 1.95504 2.18017 2.14797 1.97137 2.12733 2.18448 2.21814 2.23136 1.83368 2.21463 2.21915 1.84941 2.23395 2.23397 1.81526 1.92783 1.93005 1.87604 1.90092 1.91541 1.91353 3.14151 0.00232 -0.00063 -3.13983 3.13989 -0.00226 -0.00116 3.13988 -2.12105 2.05655 -0.03175 1.01992 -1.08566 3.10923 -3.14093 0.00122 0.00084 -3.14020 -3.14148 0.00015 -0.00007 3.14156 0.00099 -3.14064 3.14016 -0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="60">-0.00011 -0.00018 -0.00015 0.00026 -0.00028 -0.00012 -0.00033 0.00013 -0.00007 -0.00090 -0.00002 -0.00002 -0.00009 -0.00004 -0.00025 0.00029 -0.00004 0.00032 -0.00027 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00017 0.00006 0.00011 -0.00002 -0.00005 -0.00003 0.00003 0.00003 0.00004 0.00004 -0.00007 0.00005 -0.00006 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00005 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="60">0.00024 -0.00013 0.00014 0.00071 -0.00022 0.00042 -0.00032 0.00049 -0.00012 -0.00145 -0.00024 -0.00024 0.00000 0.00004 -0.00057 0.00053 0.00035 0.00054 -0.00089 -0.00140 0.00126 0.00014 0.00024 0.00017 -0.00041 -0.00135 0.00148 -0.00013 -0.00006 -0.00026 0.00032 0.00058 -0.00034 -0.00026 -0.00053 0.00071 -0.00044 0.00081 -0.00032 -0.00065 -0.00041 -0.00074 0.00036 -0.00015 0.00011 0.00047 -0.00005 0.00022 -0.00004 0.00029 -0.00008 0.00025 0.00028 0.00013 0.00033 0.00017 0.00060 0.00076 -0.00065 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="60">-0.00007 -0.00013 -0.00010 0.00064 -0.00053 -0.00046 -0.00066 0.00035 -0.00011 -0.00285 0.00002 0.00003 -0.00024 -0.00010 -0.00110 0.00119 -0.00032 0.00209 -0.00177 0.00001 0.00000 0.00001 0.00025 -0.00011 -0.00014 -0.00076 0.00020 0.00056 -0.00011 -0.00022 -0.00058 0.00020 0.00035 0.00037 0.00415 -0.00538 0.00505 -0.00448 0.00052 0.00440 -0.00036 0.00352 0.00008 0.00004 0.00008 0.00108 0.00104 0.00108 0.00251 -0.00138 0.00112 -0.00277 -0.00075 -0.00176 0.00070 -0.00032 -0.00640 -0.00539 0.00322 0.00423</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="60">0.00017 -0.00026 0.00003 0.00135 -0.00075 -0.00004 -0.00098 0.00084 -0.00022 -0.00431 -0.00022 -0.00022 -0.00024 -0.00005 -0.00167 0.00172 0.00003 0.00263 -0.00267 -0.00140 0.00124 0.00014 0.00049 0.00006 -0.00055 -0.00211 0.00168 0.00043 -0.00016 -0.00048 -0.00026 0.00078 0.00001 0.00010 0.00361 -0.00467 0.00461 -0.00367 0.00020 0.00375 -0.00078 0.00278 0.00044 -0.00011 0.00020 0.00154 0.00099 0.00130 0.00247 -0.00109 0.00104 -0.00253 -0.00047 -0.00163 0.00102 -0.00015 -0.00581 -0.00464 0.00256 0.00373</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="60">2.35598 2.35560 2.35171 2.66682 2.68447 2.77468 2.68379 2.65851 1.92928 2.94739 2.08288 2.08331 2.08157 1.95499 2.17850 2.14969 1.97140 2.12997 2.18181 2.21674 2.23261 1.83383 2.21511 2.21921 1.84886 2.23184 2.23565 1.81569 1.92767 1.92957 1.87578 1.90170 1.91542 1.91363 -3.13806 -0.00234 0.00397 3.13969 3.14009 0.00150 -0.00194 -3.14053 -2.12062 2.05644 -0.03155 1.02147 -1.08466 3.11053 -3.13845 0.00013 0.00188 3.14046 3.14124 -0.00148 0.00095 3.14141 -0.00481 3.13791 -3.14046 0.00226</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">0.000896 0.000163 0.006805 0.002158</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">-5.232721e-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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 4 4 4 5 5 5 6 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">6 7 8 6 7 9 7 8 10 8 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2466 1.2467 1.2445 1.4105 1.421 1.4683 1.4207 1.4064 1.0211 1.562 1.1023 1.1026 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0009|-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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">6 6 7 7 7 8 1 1 4 2 2 4 3 3 5 4 4 4 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">7 9 9 8 10 10 4 8 8 4 5 5 5 6 6 11 12 13 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">112.0157 124.9144 123.0699 112.9512 121.8873 125.1615 127.0898 127.8476 105.0624 126.8887 127.1477 105.9636 127.9958 127.9973 104.0069 110.4566 110.5838 107.4892 108.9145 109.745 109.6372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">7 7 9 9 6 6 9 9 6 6 6 7 7 7 8 8 10 10 7 7 10 10 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="25">1 8 1 8 2 5 2 5 11 12 13 11 12 13 2 4 2 4 3 6 3 6 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">-180.0045 0.133 -0.0363 180.1012 179.9022 -0.1294 -0.0666 -180.0983 -121.5274 117.8316 -1.8191 58.4374 -62.2036 178.1457 -179.9619 0.0698 0.0482 180.08 180.0066 0.0087 -0.0039 179.9982 0.0569 180.0548 -180.082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.3340"
                                 y3="1.7633"
                                 z3="0.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.1907"
                                 y3="-1.2108"
                                 z3="0.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3888"
                                 y3="-0.8482"
                                 z3="-0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.7278"
                                 y3="0.6182"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.1191"
                                 y3="-1.4527"
                                 z3="-0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6276"
                                 y3="0.7778"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0641"
                                 y3="-0.7300"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1982"
                                 y3="-0.6233"
                                 z3="-0.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6850"
                                 y3="1.7056"
                                 z3="-0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.1699"
                                 y3="-2.4649"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.3394"
                                 y3="1.5899"
                                 z3="-0.8798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.2984"
                                 y3="1.6353"
                                 z3="0.8916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1761"
                                 y3="2.6718"
                                 z3="-0.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.0544</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.611809 0.000000 2.816523 4.593858 0.000000 2.358501 2.342122 3.444347 0.000000 3.437868 2.322487 2.348821 2.237380 0.000000 1.212575 3.449267 2.397025 1.364772 2.287736 0.000000 3.459419 1.224955 3.454925 1.389516 1.386464 2.266122 0.000000 2.390515 3.439479 1.211655 2.291462 1.361015 1.512841 2.264818 0.000000 3.019646 2.960005 4.808097 1.448700 3.637263 2.491805 2.513524 3.706303 0.000000 4.385554 2.673095 2.745403 3.211132 1.013474 3.274847 2.129003 2.109240 4.564403 0.000000 3.784243 2.942834 5.391452 2.075984 4.008464 3.199861 2.789848 4.263912 1.093660 4.848179 0.000000 3.739409 2.981046 5.379515 2.074156 4.022816 3.176356 2.812863 4.257759 1.093732 4.868924 1.772456 0.000000 2.670106 4.013395 5.010063 2.102404 4.323286 2.615885 3.403966 4.061629 1.092594 5.310291 1.793970 1.792689 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6190585 1.7573584 1.0586958</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-10.08056 -10.04288 -10.03931 -9.95974 -1.05871 -1.02331 -1.00683 -0.96022 -0.89530 -0.72466 -0.66770 -0.62078 -0.59047 -0.52131 -0.49934 -0.47282 -0.42555 -0.42079 -0.40930 -0.40151 -0.39848 -0.39078 -0.37169 -0.29382 -0.29044 -0.27384 -0.26092 -0.23756</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.13097 -0.02470 0.01609 0.03549 0.07156 0.07679 0.11351 0.12707 0.14405 0.15186 0.17114 0.18097 0.19477 0.21469 0.23973 0.24541 0.24627 0.27579 0.29195 0.30517 0.31673 0.35807 0.36806 0.39047 0.40388 0.44507 0.45655 0.51087 0.51962 0.54708 0.55774 0.57308 0.57380 0.67951 0.69905 0.70868 0.74929 0.76003 0.76924 0.79638 0.79713 0.83630 0.85063 0.88738 0.90210 0.95851 0.96584 1.04332 1.08857 1.09174 1.11871 1.29556 1.39928 1.59506 1.64233 1.64885 22.28398 22.36568 22.50319 22.51858 31.40258 31.46967 41.48595 41.50799 41.50944</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="98">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-18.79361 -18.79009 -18.78977 -14.09081 -14.08358 -10.08056 -10.04288 -10.03931 -9.95974 -1.05871 -1.02331 -1.00683 -0.96022 -0.89530 -0.72466 -0.66770 -0.62078 -0.59047 -0.52131 -0.49934 -0.47282 -0.42555 -0.42079 -0.40930 -0.40151 -0.39848 -0.39078 -0.37169 -0.29382 -0.29044 -0.27384 -0.26092 -0.23756 -0.13097 -0.02470 0.01609 0.03549 0.07156 0.07679 0.11351 0.12707 0.14405 0.15186 0.17114 0.18097 0.19477 0.21469 0.23973 0.24541 0.24627 0.27579 0.29195 0.30517 0.31673 0.35807 0.36806 0.39047 0.40388 0.44507 0.45655 0.51087 0.51962 0.54708 0.55774 0.57308 0.57380 0.67951 0.69905 0.70868 0.74929 0.76003 0.76924 0.79638 0.79713 0.83630 0.85063 0.88738 0.90210 0.95851 0.96584 1.04332 1.08857 1.09174 1.11871 1.29556 1.39928 1.59506 1.64233 1.64885 22.28398 22.36568 22.50319 22.51858 31.40258 31.46967 41.48595 41.50799 41.50944</array>
                     <matrix cols="98"
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-0.21483 -1.91534 -0.69438 -0.82817 -0.02009 0.31050 0.33614 0.14719 0.10763 0.05035 -0.01903 -0.00108 -0.00781 -0.18272 0.02971 0.02918 0.00604 0.01142 -0.00190 0.00004 0.00002 0.00004 -0.00014 -0.00009 -0.00013 -0.00026 -0.00011 -0.00035 0.00375 -0.00015 0.00359 -0.00868 -0.02096 0.08268 -0.04324 0.02937 0.08798 0.02772 -0.00109 -0.10481 -0.00589 -0.09221 0.09693 0.00461 -0.06119 -0.22378 0.00582 -0.01682 0.00106 0.00431 -0.00665 -0.01116 -0.00064 -0.00252 0.00209 -0.03084 0.01754 -0.01595 -0.13359 0.09166 0.00281 -0.00231 -0.08366 -0.00040 -0.05640 -0.04737 0.05880 0.01416 0.01467 0.06330 0.05647 -0.00534 -0.01100 0.00965 0.06524 0.02903 -0.04952 -0.11080 -0.07461 0.00312 0.06532 0.00513 -0.02469 -0.02731 0.03044 0.14924 0.20277 -0.01961 0.11121 -0.00032 0.10018 -0.00333 0.00135 0.02149 0.04326 -0.06452 0.19649 -0.13112 -0.09084 0.03514 -1.35622 0.05418 0.23978 0.48899 0.13876 -0.01110 0.01217 -0.08125 0.01497 -0.00232 0.00418 0.01886 0.00973 0.00323 -0.00018 -0.00261 -0.00363 -0.00040 -0.00007 -0.00014 -0.00044 0.00043 0.00068 0.00122 -0.00022 0.00285 -0.00393 0.00299 0.00406 0.01174 0.00071 -0.00169 -0.00212 0.00234 0.01719 0.00658 -0.00057 -0.07022 -0.00306 -0.04893 0.05404 0.00462 -0.04269 -0.14989 0.00290 0.02997 0.00023 0.00330 -0.00864 -0.03527 -0.00009 -0.00614 0.01357 -0.12235 0.45197 -0.51931 -1.13431 0.94219 0.02288 0.23552 -0.91238 -0.00947 -0.85983 -0.89918 0.48628 -0.29370 -0.64376 0.55691 0.24304 -0.03647 -0.96282 0.07193 0.38586 -0.03855 0.28242 -1.05411 -0.42909 0.01715 0.13842 -0.20000 -0.65778 -0.19019 0.19769 0.26923 -0.07157 -0.02100 -0.16471 -0.00039 -0.88686 -0.11139 -0.00016 -0.30801 -0.74120 0.59439 -1.05504 0.29180 0.27687 -0.04588 2.58364 0.12517 0.27036 -0.35327 0.03481 0.19691 -0.01729 0.36631 -0.05668 -0.00124 -0.03507 -0.13721 0.00020 0.03380 0.01906 0.01949 0.02997</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   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">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   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">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   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">8   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">9   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">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.13250 0.85914 0.98238 0.83013 1.22594 1.17501 0.98761 0.33692 0.27013 0.33540 1.13250 0.85918 0.97791 0.83742 1.09513 1.27400 1.02330 0.23865 0.39000 0.35950 1.13250 0.85914 0.98255 0.83242 1.07722 1.33116 0.98002 0.19210 0.40996 0.33075 1.15910 0.83105 0.82996 0.65044 1.00105 0.98123 1.15534 0.03730 0.07391 0.42916 1.15907 0.83110 0.83230 0.68711 0.98990 1.01389 1.16614 0.02349 0.20375 0.45839 1.17438 0.81412 0.79449 0.20892 0.86796 0.93017 0.76473 0.06000 0.12534 0.15520 1.17436 0.81442 0.79596 0.06504 0.88639 0.86624 0.79563 0.04831 0.17356 0.14814 1.17439 0.81409 0.79671 0.19517 0.88628 0.91487 0.75692 0.05948 0.15967 0.15316 1.17418 0.81441 0.73695 0.69856 0.88348 0.85828 0.97947 0.13192 0.12657 0.20839 0.48078 0.15448 0.51143 0.22971 0.51169 0.22932 0.50706 0.22494</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0189 -0.4474 -0.0486</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0522</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.3853 -47.6055 -48.6811</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0640 -0.0596 -0.0492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.1614 6.6185 5.5429 9.0640 -0.0596 -0.0492</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.6105 -23.2499 0.1518 5.4171 17.2005 -0.2250 -2.5855 -1.2181 -0.2375 0.1372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-804.1252 -451.9547 -49.1246 8.0071 -0.6154 16.9855 -0.4043 0.2199 0.2417 -225.7702 -116.6624 -92.7885 0.0474 0.0468 -4.6524</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="-1.287642"
                                 y3="1.889342"
                                 z3="-0.004298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.238269"
                                 y3="-1.225652"
                                 z3="-0.00518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.468271"
                                 y3="-0.969436"
                                 z3="0.003051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.727557"
                                 y3="0.62306"
                                 z3="-0.004086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.138717"
                                 y3="-1.473976"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.671052"
                                 y3="0.80586"
                                 z3="-0.003984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0850"
                                 y3="-0.752204"
                                 z3="-0.003535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.269013"
                                 y3="-0.637117"
                                 z3="0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.716908"
                                 y3="1.708026"
                                 z3="-0.005354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.162848"
                                 y3="-2.49474"
                                 z3="0.002311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.375379"
                                 y3="1.62794"
                                 z3="-0.885764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.334356"
                                 y3="1.670654"
                                 z3="0.907329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.163975"
                                 y3="2.660242"
                                 z3="-0.039535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.0544</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.704810 0.000000 3.092984 4.713516 0.000000 2.380020 2.387465 3.570633 0.000000 3.554145 2.389928 2.383567 2.268922 0.000000 1.246642 3.548407 2.526207 1.410505 2.341163 0.000000 3.550661 1.246670 3.559911 1.420957 1.420722 2.347612 0.000000 2.526531 3.556322 1.244454 2.361008 1.406379 1.561972 2.356827 0.000000 3.010016 2.979645 4.968360 1.468321 3.683546 2.552696 2.540087 3.796768 0.000000 4.526077 2.715880 2.764331 3.242459 1.021052 3.339501 2.143266 2.162029 4.603996 0.000000 3.776644 2.989518 5.567523 2.121899 4.089888 3.276293 2.847542 4.381444 1.102325 4.922171 0.000000 3.741357 3.038173 5.554550 2.123660 4.102194 3.257428 2.874162 4.374119 1.102555 4.940202 1.794071 0.000000 2.570206 4.031806 5.135134 2.083705 4.334781 2.609085 3.413550 4.097998 1.101644 5.323162 1.802568 1.801562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4443369 1.6821595 1.0028442</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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1953 NPrTT= 10354 LenC2= 1877 LenP2D= 7158.</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= 98 RedAO= T EigKep= 2.99D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13.</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">-489.147005114032</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.715234826058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.431770287974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.134584968687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419350142629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.442055935243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307470966556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.441284006910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000771928333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.441861553255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000577546346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443215344970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001353791714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443246611651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031266682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443246686397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233210224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013476173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233155810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233306557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233333126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233336951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233337529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233337574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.443233337580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-489.443233338</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.882537300956e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.041600216439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.165286835439e+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=12737234.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49152 IEndB=       49152 NGot=  2818572288 MDV=  2806754611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754611 LenY=  2806744566</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=   4851 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">1.18771841e+00 -1.76010181e-01 -1.91331915e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 8 7 7 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020351411 0.055601708 0.000108795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036569384 -0.011167270 -0.000111655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053964242 -0.022701555 -0.000103941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010589683 0.022007142 -0.000908142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003911125 -0.025861984 -0.000081214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006853965 -0.027144564 0.000056821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008582687 -0.006699653 0.000166196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007328180 0.017736562 0.000016263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012996298 -0.004747589 0.000943441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004298966 -0.005916034 0.000046065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005052277 0.003179825 -0.004618176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005230851 0.003807926 0.004664347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005567584 0.001905486 -0.000178800</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055601708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017058308</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">1</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">-489.458350525983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458391004658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040478676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458386842399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004162260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392186946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005344548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392501158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392525236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392530712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392531178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392531222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392531213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458392531222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-489.458392531</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">4.874163109250e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.018586508610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.055885494366e+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=12737234.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49152 IEndB=       49152 NGot=  2818572288 MDV=  2806754611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754611 LenY=  2806744566</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=   4851 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"/>
                  </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="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                     <array dataType="xsd:string" dictRef="x:label" size="98">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="98">-18.801060 -18.799444 -18.798750 -14.093157 -14.087397 -10.084655 -10.059754 -10.054072 -9.961667 -1.037949 -1.008750 -0.997516 -0.941179 -0.878066 -0.713021 -0.664054 -0.608484 -0.577488 -0.512636 -0.482842 -0.465150 -0.423138 -0.418352 -0.415308 -0.402919 -0.393700 -0.386290 -0.368531 -0.298938 -0.289732 -0.271871 -0.265163 -0.244961 -0.143719 -0.037389 -0.007548 0.031773 0.063043 0.070067 0.099274 0.118199 0.134580 0.147561 0.155647 0.171232 0.183522 0.190526 0.213329 0.230136 0.247922 0.270463 0.280139 0.303858 0.310409 0.344494 0.362202 0.365072 0.392130 0.418718 0.438482 0.492003 0.502313 0.508395 0.552408 0.570812 0.571647 0.677809 0.693048 0.703377 0.727867 0.752952 0.774842 0.783601 0.799643 0.814426 0.846387 0.863989 0.897164 0.943081 0.956325 1.039140 1.060246 1.089521 1.123958 1.292257 1.391436 1.602826 1.637929 1.642235 22.259436 22.350631 22.465481 22.511001 31.391973 31.457717 41.483921 41.493068 41.497457</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="98">29.116884 29.117212 29.116976 22.044466 22.043409 15.958968 15.956895 15.956561 15.957628 2.237254 2.639705 2.691346 2.327225 2.162173 1.582349 2.082214 1.702988 1.681817 1.628737 1.225054 1.664485 2.443475 1.231081 2.464764 2.377327 1.682832 1.375087 1.711611 2.344197 2.191166 2.031319 2.506320 2.454630 2.285558 2.352177 2.436525 1.583498 1.950209 1.717343 1.659185 1.671456 2.046590 0.882391 2.011530 2.430497 1.350041 1.762813 1.632844 2.117058 1.261017 1.607959 2.282594 1.309957 1.552413 3.544175 1.280422 1.430142 1.995439 2.566401 2.796846 3.525947 3.553437 2.095863 2.032742 2.289439 2.005014 2.591267 2.643808 2.572375 2.464619 2.625867 2.696385 2.614954 2.986366 2.758945 2.827706 2.937857 2.907955 2.839700 2.866114 2.526417 2.752089 2.654209 2.624700 3.633851 4.036534 5.107563 5.133889 5.130504 57.406790 57.408720 57.381006 57.393205 80.074606 80.077215 105.846746 105.843202 105.844308</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.874163109250D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT238.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T10:02:49.000+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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.135173 -0.187582 -0.127834 -0.148539 -0.365146 0.104689 0.231943 0.089257 -0.612200 0.364734 0.258858 0.258993 0.267999</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="28">-10.08466 -10.05975 -10.05407 -9.96167 -1.03795 -1.00875 -0.99752 -0.94118 -0.87807 -0.71302 -0.66405 -0.60848 -0.57749 -0.51264 -0.48284 -0.46515 -0.42314 -0.41835 -0.41531 -0.40292 -0.39370 -0.38629 -0.36853 -0.29894 -0.28973 -0.27187 -0.26516 -0.24496</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.14372 -0.03739 -0.00755 0.03177 0.06304 0.07007 0.09927 0.11820 0.13458 0.14756 0.15565 0.17123 0.18352 0.19053 0.21333 0.23014 0.24792 0.27046 0.28014 0.30386 0.31041 0.34449 0.36220 0.36507 0.39213 0.41872 0.43848 0.49200 0.50231 0.50839 0.55241 0.57081 0.57165 0.67781 0.69305 0.70338 0.72787 0.75295 0.77484 0.78360 0.79964 0.81443 0.84639 0.86399 0.89716 0.94308 0.95632 1.03914 1.06025 1.08952 1.12396 1.29226 1.39144 1.60283 1.63793 1.64224 22.25944 22.35063 22.46548 22.51100 31.39197 31.45772 41.48392 41.49307 41.49746</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="98">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-18.80106 -18.79944 -18.79875 -14.09316 -14.08740 -10.08466 -10.05975 -10.05407 -9.96167 -1.03795 -1.00875 -0.99752 -0.94118 -0.87807 -0.71302 -0.66405 -0.60848 -0.57749 -0.51264 -0.48284 -0.46515 -0.42314 -0.41835 -0.41531 -0.40292 -0.39370 -0.38629 -0.36853 -0.29894 -0.28973 -0.27187 -0.26516 -0.24496 -0.14372 -0.03739 -0.00755 0.03177 0.06304 0.07007 0.09927 0.11820 0.13458 0.14756 0.15565 0.17123 0.18352 0.19053 0.21333 0.23014 0.24792 0.27046 0.28014 0.30386 0.31041 0.34449 0.36220 0.36507 0.39213 0.41872 0.43848 0.49200 0.50231 0.50839 0.55241 0.57081 0.57165 0.67781 0.69305 0.70338 0.72787 0.75295 0.77484 0.78360 0.79964 0.81443 0.84639 0.86399 0.89716 0.94308 0.95632 1.03914 1.06025 1.08952 1.12396 1.29226 1.39144 1.60283 1.63793 1.64224 22.25944 22.35063 22.46548 22.51100 31.39197 31.45772 41.48392 41.49307 41.49746</array>
                        <matrix cols="98"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="98">-0.00001 0.00079 0.58055 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.03909 0.05383 -0.08847 -0.04453 -0.02639 -0.01793 -0.02720 -0.01909 0.01906 -0.02046 -0.00003 0.00881 -0.01228 -0.00019 -0.05099 0.03225 0.00051 -0.01968 0.00011 0.00228 0.00000 0.00003 -0.00181 -0.00129 -0.00001 -0.00005 0.00010 -0.00612 -0.01789 -0.01896 -0.00112 0.00718 0.03802 0.00016 -0.00192 0.02163 -0.00053 0.01487 -0.02712 0.00247 0.00048 0.01584 0.00232 -0.00002 -0.00824 -0.00330 -0.00713 -0.02168 -0.00524 0.01753 -0.00588 -0.00549 0.02953 0.00101 0.00891 0.00638 0.01409 0.00234 -0.00926 0.00060 0.00205 -0.00004 -0.00557 -0.00042 -0.00018 -0.00421 -0.00417 -0.00606 0.01281 -0.00932 0.00471 -0.00017 -0.00517 -0.00209 0.00707 0.00863 0.01536 -0.06421 -0.00170 0.13609 -0.00466 0.00137 -0.00343 0.00114 -0.00153 -0.00213 0.72345 -0.39027 -1.52296 -0.00001 0.00062 0.45930 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.05194 0.07158 -0.11769 -0.05936 -0.03524 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                           <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   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">8   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">9   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">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.13258 0.85908 0.98584 0.84753 1.25273 1.11825 0.98769 0.37401 0.25579 0.34620 1.13256 0.85912 0.98189 0.84756 1.07439 1.27080 1.02417 0.24188 0.39415 0.36598 1.13258 0.85907 0.98678 0.84827 1.06750 1.30930 0.98081 0.21250 0.40774 0.34099 1.15921 0.83104 0.82882 0.68684 0.97765 0.96536 1.14567 0.05586 0.09568 0.43997 1.15916 0.83110 0.82989 0.71885 0.96605 1.00107 1.15820 0.05093 0.21297 0.47137 1.17454 0.81415 0.79432 0.27101 0.83970 0.90334 0.74561 0.05403 0.10171 0.16255 1.17448 0.81446 0.79726 0.10075 0.86999 0.85008 0.77818 0.03587 0.16338 0.15360 1.17456 0.81413 0.79607 0.25222 0.85985 0.88615 0.73853 0.04600 0.14129 0.15813 1.17423 0.81444 0.73619 0.70444 0.87853 0.84757 0.97295 0.13060 0.12561 0.21220 0.47844 0.15799 0.50766 0.23394 0.50784 0.23402 0.50423 0.22979</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.159695 -0.192488 -0.145543 -0.186089 -0.399583 0.139031 0.261950 0.133054 -0.596733 0.363569 0.258405 0.258142 0.265978</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">1.11909402e+00 -1.64524843e-01 -2.52592574e-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">2.8445 -0.4182 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8750</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.0295 -48.5592 -49.2161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6465 0.0091 -0.0145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4279 6.0424 5.3855 8.6465 0.0091 -0.0145</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.2916 -24.5949 0.4687 7.3952 19.4236 0.0778 -2.1070 -0.8561 0.1295 -0.0379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-837.0575 -488.0429 -50.2133 2.5208 0.3410 12.3436 0.0156 0.6286 0.5028 -237.6661 -121.5352 -98.1120 0.1550 0.2463 -5.8200</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">-489.4583925</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.161E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.984E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.4963481,4.4923441,4.004004,6.4284864,0.0067723,-0.0107779</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H4N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.119094 -0.1645248 -0.0002526</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="-1.28764214"
                        y3="1.88934151"
                        z3="-0.00429764">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000058110 -0.000095637 -0.000105684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000187390 0.000031850 -0.000025375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000168753 -0.000051284 0.000009176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000641094 -0.000406748 -0.000146770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000749146 -0.000113728 -0.000003180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000661097 -0.000607628 0.000309304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000337267 0.000159074 0.000122334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000094144 0.000967679 -0.000121739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000193866 0.000198193 -0.000023496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000307900 0.000079598 -0.000022486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023407 -0.000022958 0.000013515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019881 -0.000042600 -0.000012691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019561 -0.000095810 0.000007094</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23826891"
                        y3="-1.22565201"
                        z3="-0.00517977"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.46827142"
                        y3="-0.96943635"
                        z3="0.00305118"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.72755733"
                        y3="0.62306041"
                        z3="-0.00408609"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.13871731"
                        y3="-1.47397554"
                        z3="0.00002208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67105201"
                        y3="0.80585963"
                        z3="-0.00398442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.08499972"
                        y3="-0.75220403"
                        z3="-0.0035349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26901304"
                        y3="-0.63711671"
                        z3="0.00022185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71690811"
                        y3="1.70802588"
                        z3="-0.00535371"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.16284819"
                        y3="-2.49473977"
                        z3="0.00231134"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.37537925"
                        y3="1.62794017"
                        z3="-0.88576437"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.33435555"
                        y3="1.67065445"
                        z3="0.90732921"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.16397523"
                        y3="2.66024236"
                        z3="-0.03953476"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.0544</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000123196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H4N2O3)]</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="-1.28764"
                        y3="1.88934"
                        z3="-0.0043"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23827"
                        y3="-1.22565"
                        z3="-0.00518"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.46827"
                        y3="-0.96944"
                        z3="0.00305"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.72756"
                        y3="0.62306"
                        z3="-0.00409"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.13872"
                        y3="-1.47398"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67105"
                        y3="0.80586"
                        z3="-0.00398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0850"
                        y3="-0.7522"
                        z3="-0.00354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26901"
                        y3="-0.63712"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71691"
                        y3="1.70803"
                        z3="-0.00535"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.16285"
                        y3="-2.49474"
                        z3="0.00231"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.37538"
                        y3="1.62794"
                        z3="-0.88576"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.33436"
                        y3="1.67065"
                        z3="0.90733"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.16397"
                        y3="2.66024"
                        z3="-0.03954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 4 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.0544</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/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/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-1097.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=000123196-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000123196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 16 14 14 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 2 2 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000988 0.000300 0.006829 0.002138</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">-5.239350e-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">436.1232544222</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="-1.287642"
                                 y3="1.889342"
                                 z3="-0.004298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.238269"
                                 y3="-1.225652"
                                 z3="-0.00518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.468271"
                                 y3="-0.969436"
                                 z3="0.003051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.727557"
                                 y3="0.62306"
                                 z3="-0.004086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.138717"
                                 y3="-1.473976"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.671052"
                                 y3="0.80586"
                                 z3="-0.003984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0850"
                                 y3="-0.752204"
                                 z3="-0.003535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.269013"
                                 y3="-0.637117"
                                 z3="0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.716908"
                                 y3="1.708026"
                                 z3="-0.005354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.162848"
                                 y3="-2.49474"
                                 z3="0.002311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.375379"
                                 y3="1.62794"
                                 z3="-0.885764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.334356"
                                 y3="1.670654"
                                 z3="0.907329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.163975"
                                 y3="2.660242"
                                 z3="-0.039535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.0544</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.704810 0.000000 3.092984 4.713516 0.000000 2.380020 2.387465 3.570632 0.000000 3.554146 2.389928 2.383567 2.268922 0.000000 1.246642 3.548407 2.526207 1.410505 2.341164 0.000000 3.550661 1.246670 3.559911 1.420956 1.420722 2.347612 0.000000 2.526532 3.556322 1.244453 2.361007 1.406379 1.561972 2.356828 0.000000 3.010016 2.979645 4.968360 1.468322 3.683546 2.552696 2.540087 3.796768 0.000000 4.526078 2.715880 2.764331 3.242459 1.021052 3.339502 2.143266 2.162029 4.603996 0.000000 3.776644 2.989517 5.567522 2.121899 4.089887 3.276293 2.847541 4.381444 1.102325 4.922171 0.000000 3.741358 3.038173 5.554549 2.123660 4.102194 3.257428 2.874162 4.374119 1.102556 4.940202 1.794071 0.000000 2.570205 4.031806 5.135133 2.083705 4.334781 2.609084 3.413550 4.097998 1.101644 5.323162 1.802568 1.801563 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H4N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.990491"
                                 y3="2.063327"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.946322"
                                 y3="-1.612317"
                                 z3="-0.001157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.645792"
                                 y3="-0.549435"
                                 z3="0.001006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.776538"
                                 y3="0.46893"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.437922"
                                 y3="-1.447601"
                                 z3="0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.569696"
                                 y3="0.88985"
                                 z3="-0.001392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.891811"
                                 y3="-0.947343"
                                 z3="-0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.407219"
                                 y3="-0.4286"
                                 z3="0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.937948"
                                 y3="1.367314"
                                 z3="0.001595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.637478"
                                 y3="-2.448962"
                                 z3="0.001505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.574154"
                                 y3="1.1759"
                                 z3="-0.878019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.538321"
                                 y3="1.223271"
                                 z3="0.915068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.557306"
                                 y3="2.400557"
                                 z3="-0.032156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.0544</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4443364 1.6821598 1.0028442</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= 1953 NPrTT= 10354 LenC2= 1877 LenP2D= 7158.</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= 98 RedAO= T EigKep= 2.99D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13.</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">-489.144987253072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.526152882915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.618834370157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.021736212854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.495583329940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.457069044628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435332831774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.457248138995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179094367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458071133148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000822994154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458373825852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302692704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458395324242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021498391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458396498286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001174044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389437067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007061220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458388787105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000649962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389594209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000807105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389591518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389600944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389601357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389601430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389601447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-489.458389601446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-489.458389601</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.874163703511e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.018586642422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.055886280476e+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=12737002.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48920 IEndB=       48920 NGot=  2818572288 MDV=  2806754843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754843 LenY=  2806744798</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=   4851 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 2818572056 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=12725727.</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= 4851 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.44D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 1.11D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 2.93D-01 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 4.24D-04 2.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 2.67D-07 8.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 2.40D-11 8.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 7.49D-15 1.12D-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 202 with 42 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 63.91 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">88.229 -8.763 71.477 0.046 0.040 32.029</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">208.444 -56.006 151.839 0.061 0.048 47.032</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">PT181.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T10:03:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.80107 -18.79944 -18.79875 -14.09315 -14.08740 -10.08465 -10.05975 -10.05407 -9.96166 -1.03795 -1.00875 -0.99751 -0.94118 -0.87807 -0.71302 -0.66405 -0.60848 -0.57749 -0.51264 -0.48284 -0.46515 -0.42314 -0.41835 -0.41531 -0.40292 -0.39370 -0.38629 -0.36853 -0.29894 -0.28973 -0.27187 -0.26516 -0.24496</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.14372 -0.03739 -0.00755 0.03177 0.06305 0.07007 0.09929 0.11821 0.13459 0.14758 0.15566 0.17124 0.18352 0.19054 0.21335 0.23017 0.24798 0.27049 0.28015 0.30387 0.31040 0.34449 0.36218 0.36509 0.39211 0.41872 0.43849 0.49201 0.50232 0.50837 0.55242 0.57084 0.57165 0.67783 0.69302 0.70338 0.72786 0.75294 0.77485 0.78358 0.79961 0.81441 0.84640 0.86402 0.89717 0.94310 0.95630 1.03916 1.06023 1.08952 1.12396 1.29227 1.39144 1.60281 1.63797 1.64224 22.25944 22.35063 22.46548 22.51101 31.39197 31.45772 41.48393 41.49307 41.49746</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.159688 -0.192474 -0.145627 -0.186020 -0.399680 0.138996 0.261906 0.133229 -0.596651 0.363565 0.258382 0.258120 0.265942</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O O N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.159688 -0.192474 -0.145627 -0.186020 -0.036115 0.138996 0.261906 0.133229 0.185793</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">1.07406325e+00 -3.54883630e-01 1.05108251e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.82294914e+01 -8.76315022e+00 7.14767582e+01 4.62341658e-02 4.02826481e-02 3.20289192e+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">-4.6517 -0.0007 -0.0004 0.0004 7.8806 12.4106 28.2676 119.6949 168.2691</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="33">28.0895 119.6941 168.2659 224.6037 254.5113 310.3742 360.4295 471.9221 529.0491 619.0987 639.6435 668.9649 688.5285 721.2177 771.6824 899.8445 1012.0344 1091.8630 1129.8633 1214.7096 1266.7944 1317.3607 1355.2088 1440.0308 1469.4965 1482.9760 1665.3417 1699.6382 1724.6052 3009.0116 3105.5710 3124.8609 3577.4550</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">1.0271 6.0550 11.6051 4.5801 3.1526 15.1560 10.2417 6.8080 8.4643 12.1702 1.1892 4.6646 7.6037 9.5041 11.8161 3.2743 3.1585 5.5622 1.3102 3.0933 4.5608 1.7277 5.7356 1.2524 1.0415 1.0683 10.7521 9.7083 11.3423 1.0328 1.1030 1.1023 1.0808</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0005 0.0511 0.1936 0.1361 0.1203 0.8602 0.7839 0.8933 1.3958 2.7483 0.2867 1.2299 2.1238 2.9127 4.1457 1.5621 1.9060 3.9069 0.9855 2.6892 4.3123 1.7666 6.2065 1.5302 1.3251 1.3842 17.5691 16.5237 19.8762 5.5093 6.2678 6.3415 8.1494</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">0.0037 2.4044 8.8621 2.7960 2.9419 4.4640 24.2074 1.2872 16.5215 7.3940 135.5731 0.2589 12.6092 43.6372 1.2031 2.7726 38.2930 71.4780 0.1092 17.0402 160.7237 16.2816 153.3035 79.5379 19.9851 10.7521 723.5167 215.6047 24.0424 19.7820 13.4692 0.7098 77.6575</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">8 8 8 7 7 6 6 6 6 1 1 1 1</array>
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               </property>
               <property dictRef="cc:thermochemistry">
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">128.02219</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                             dictRef="cc:zpe.sumelectthermal"
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-489.405408</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.454</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">57.903</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.554</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.312</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.186</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.979</scalar>
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                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-56.113379</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">35.967124</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.867565</scalar>
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            </module>
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                     </property>
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                        x3="2.238269"
                        y3="-1.225652"
                        z3="-0.00518"/>
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                        id="a3"
                        x3="-2.468271"
                        y3="-0.969436"
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                        x3="0.727557"
                        y3="0.62306"
                        z3="-0.004086"/>
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                        x3="-0.138717"
                        y3="-1.473976"
                        z3="0.000022"/>
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                        y3="0.80586"
                        z3="-0.003984"/>
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                        x3="1.0850"
                        y3="-0.752204"
                        z3="-0.003535"/>
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                        x3="-1.269013"
                        y3="-0.637117"
                        z3="0.000222"/>
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                        x3="1.716908"
                        y3="1.708026"
                        z3="-0.005354"/>
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                        id="a10"
                        x3="-0.162848"
                        y3="-2.49474"
                        z3="0.002311"/>
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                        id="a11"
                        x3="2.375379"
                        y3="1.62794"
                        z3="-0.885764"/>
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                        id="a12"
                        x3="2.334356"
                        y3="1.670654"
                        z3="0.907329"/>
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                        id="a13"
                        x3="1.163975"
                        y3="2.660242"
                        z3="-0.039535"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
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                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.0544</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,7,5,4,3,1,2/CRV:2.3,3.3,4.3,7.1,8.1,9.1/rA:13O1O1O1NNC3C3C3CHHHH/rB:;;;;s1s4;s2s4s5;s3s5s6;s4;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
