<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148782</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.3645"
                        y3="-0.6240"
                        z3="-0.0008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3138"
                        y3="-0.7843"
                        z3="-0.0005"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0273"
                        y3="-0.7575"
                        z3="0.0002"/>
                  <atom elementType="N" id="a4" x3="1.1325" y3="1.3111" z3="0.0004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0823"
                        y3="-2.1520"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2610"
                        y3="-0.0746"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2443"
                        y3="-0.1794"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2369"
                        y3="1.3046"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0725"
                        y3="1.9562"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.9736"
                        y3="1.8806"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.1855"
                        y3="1.8275"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0227"
                        y3="3.0382"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6236"
                        y3="-2.4338"
                        z3="-0.8159"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6238"
                        y3="-2.4332"
                        z3="0.8174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="C 4 H 5 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0617</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/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/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-17009.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=000148782.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148782</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 14 14 14 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 2 2 2 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 3 4 4 4 5 5 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 7 5 6 7 6 9 10 13 14 8 9 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2327 1.2287 1.3956 1.4101 1.3968 1.3916 1.3668 1.0158 1.0194 1.0195 1.484 1.3343 1.0832 1.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">5 5 6 6 6 9 3 3 13 1 1 3 2 2 3 7 7 9 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">6 7 7 9 10 10 13 14 14 3 4 4 3 8 8 9 11 11 8 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">116.7076 116.7063 126.5861 123.4605 118.8035 117.736 107.2686 107.2678 106.465 124.5664 121.7654 113.6681 126.0602 119.7778 114.162 119.5171 118.5793 121.9035 122.6061 115.5273 121.8667</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="28">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 6 6 10 10 2 2 3 3 7 7 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">13 14 13 14 1 4 1 4 2 8 2 8 1 3 1 3 8 12 8 12 9 11 9 11 4 12 4 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-57.031 57.0138 122.9668 -122.9885 0.0584 -179.9596 -179.9391 0.0429 -0.0309 179.9862 179.9666 -0.0163 179.9506 -0.032 -0.0309 179.9865 -0.0054 -179.9854 179.9763 -0.0037 179.9919 0.0181 -0.024 -179.9978 0.035 -179.9863 -179.9921 -0.0134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 2016 LenP2D= 7706.</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= 100 RedAO= T EigKep= 2.42D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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 5 out of a maximum of 73</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="36">0.01291 0.01353 0.01495 0.01604 0.01690 0.01754 0.01963 0.02013 0.02334 0.02618 0.03471 0.14906 0.15860 0.16000 0.16104 0.17197 0.21170 0.22088 0.23331 0.24976 0.25398 0.26500 0.32562 0.35107 0.35587 0.36102 0.41761 0.44426 0.44573 0.44990 0.46648 0.49952 0.52780 0.61808 0.86977 0.90651</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.12408197D-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">0.00235840 0.00001203 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001126 0.00000171 0.00000171</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="63">2.38337 2.36977 2.68284 2.68740 2.76346 2.66006 2.62792 1.93069 1.94162 1.94161 2.77476 2.58737 2.06101 2.06499 2.04361 2.04810 2.19147 2.15743 2.00306 2.12269 1.93264 1.93259 1.95765 2.15104 2.13115 2.00100 2.12694 2.17857 1.97767 2.12535 2.04048 2.11736 2.11344 2.02731 2.14243 -1.09190 1.09097 2.04969 -2.05063 0.00011 3.14121 -3.14147 -0.00037 -0.00077 -3.14107 3.14081 0.00051 3.14120 0.00009 -0.00027 -3.14137 0.00000 -3.14151 3.14146 -0.00005 -3.14065 0.00095 -0.00039 3.14121 0.00017 -3.14151 -3.14143 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="63">-0.00055 -0.00057 -0.00071 -0.00011 0.00013 0.00053 -0.00017 -0.00007 0.00010 0.00011 0.00062 0.00039 -0.00007 0.00014 0.00001 -0.00020 0.00019 0.00000 0.00012 -0.00012 0.00036 0.00037 -0.00023 0.00005 0.00004 -0.00009 0.00004 -0.00002 -0.00002 -0.00028 0.00012 0.00016 0.00020 0.00002 -0.00022 -0.00012 0.00011 -0.00012 0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="63">-0.00043 -0.00101 -0.00347 -0.00188 0.00235 0.00151 -0.00125 -0.00026 -0.00051 -0.00050 0.00105 0.00077 -0.00037 0.00025 0.00059 -0.00093 0.00034 0.00007 0.00028 -0.00035 0.00295 0.00292 0.00173 0.00121 -0.00110 -0.00011 -0.00086 0.00114 -0.00027 -0.00084 0.00132 -0.00048 0.00081 0.00035 -0.00117 -0.00337 0.00326 -0.00331 0.00332 0.00016 -0.00035 0.00009 -0.00042 -0.00063 0.00051 -0.00056 0.00058 -0.00039 0.00011 -0.00032 0.00018 -0.00001 0.00008 -0.00009 0.00000 0.00072 0.00080 -0.00045 -0.00038 0.00021 0.00011 0.00013 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="63">-0.00036 -0.00026 -0.00028 0.00064 0.00006 0.00035 0.00007 0.00007 0.00013 0.00013 0.00024 -0.00001 0.00014 0.00011 0.00001 -0.00027 0.00026 -0.00001 0.00021 -0.00020 0.00205 0.00217 0.00028 0.00009 0.00042 -0.00051 0.00024 -0.00047 0.00023 -0.00061 -0.00020 0.00081 0.00064 0.00014 -0.00079 -0.00191 0.00153 -0.00190 0.00154 -0.00049 0.00228 -0.00050 0.00228 0.00377 -0.00331 0.00378 -0.00330 0.00230 -0.00044 0.00167 -0.00106 -0.00006 -0.00055 0.00061 0.00012 -0.00469 -0.00500 0.00263 0.00233 -0.00116 -0.00063 -0.00084 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="63">-0.00079 -0.00127 -0.00375 -0.00124 0.00241 0.00185 -0.00118 -0.00020 -0.00038 -0.00037 0.00130 0.00077 -0.00023 0.00036 0.00061 -0.00120 0.00060 0.00006 0.00049 -0.00055 0.00500 0.00509 0.00202 0.00130 -0.00068 -0.00062 -0.00063 0.00066 -0.00005 -0.00145 0.00113 0.00033 0.00146 0.00050 -0.00195 -0.00528 0.00479 -0.00521 0.00486 -0.00033 0.00193 -0.00041 0.00186 0.00314 -0.00280 0.00321 -0.00273 0.00191 -0.00033 0.00135 -0.00089 -0.00007 -0.00047 0.00052 0.00012 -0.00397 -0.00420 0.00218 0.00195 -0.00095 -0.00052 -0.00071 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="63">2.38258 2.36850 2.67909 2.68615 2.76587 2.66191 2.62674 1.93049 1.94124 1.94124 2.77606 2.58814 2.06078 2.06535 2.04421 2.04690 2.19207 2.15749 2.00356 2.12214 1.93764 1.93768 1.95966 2.15234 2.13046 2.00037 2.12632 2.17923 1.97762 2.12390 2.04160 2.11768 2.11490 2.02781 2.14047 -1.09717 1.09576 2.04448 -2.04577 -0.00022 -3.14004 3.14131 0.00149 0.00237 3.13932 -3.13916 -0.00221 -3.14008 -0.00024 0.00108 3.14093 -0.00007 3.14120 -3.14121 0.00007 3.13856 -0.00325 0.00178 -3.14003 -0.00078 3.14115 3.14104 -0.00021</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">0.000705 0.000210 0.007664 0.002356</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">-5.985599e-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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 3 4 4 4 5 5 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 7 5 6 7 6 9 10 13 14 8 9 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2612 1.254 1.4197 1.4221 1.4624 1.4076 1.3906 1.0217 1.0275 1.0275 1.4683 1.3692 1.0906 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0006|-DE/DX =    0.0004|-DE/DX =   -0.0001|-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">5 5 6 6 6 9 3 3 13 1 1 3 2 2 3 7 7 9 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">6 7 7 9 10 10 13 14 14 3 4 4 3 8 8 9 11 11 8 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">117.0902 117.3476 125.5622 123.6118 114.7671 121.6211 110.7324 110.729 112.1648 123.2457 122.1057 114.6486 121.865 124.8229 113.3121 121.7738 116.9106 121.3156 121.0915 116.1565 122.7521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 6 6 10 10 2 2 3 3 7 7 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">13 14 13 14 1 4 1 4 2 8 2 8 1 3 1 3 8 12 8 12 9 11 9 11 4 12 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">-62.561 62.508 117.4386 -117.4924 0.0065 -180.0217 180.0069 -0.0213 -0.0442 180.0298 -180.0446 0.0294 -180.0227 0.0052 -0.0153 180.0125 0.0 180.0047 -180.0079 -0.0031 180.0539 0.0545 -0.0226 -180.022 0.0097 180.0046 180.0091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.3645"
                                 y3="-0.6240"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3138"
                                 y3="-0.7843"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.0273"
                                 y3="-0.7575"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.1325" y3="1.3111" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.0823"
                                 y3="-2.1520"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2610"
                                 y3="-0.0746"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2443"
                                 y3="-0.1794"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2369"
                                 y3="1.3046"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0725"
                                 y3="1.9562"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.9736"
                                 y3="1.8806"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.1855"
                                 y3="1.8275"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.0227"
                                 y3="3.0382"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.6236"
                                 y3="-2.4338"
                                 z3="-0.8159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6238"
                                 y3="-2.4332"
                                 z3="0.8174">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0617</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 4.681046 0.000000 2.341010 2.341253 0.000000 2.294000 4.033322 2.345330 0.000000 2.746493 2.758967 1.395584 3.618837 0.000000 1.232702 3.644567 1.410095 1.391645 2.388498 0.000000 3.636084 1.228713 1.396842 2.805489 2.377187 2.507491 0.000000 4.085288 2.350153 2.418772 2.369409 3.699780 2.853366 1.484018 0.000000 3.549141 3.540306 2.715535 1.366813 4.111115 2.429480 2.435960 1.334320 0.000000 2.534921 5.048118 3.278362 1.015765 4.454086 2.081011 3.820796 3.261761 2.047496 0.000000 5.168399 2.614949 3.402750 3.357945 4.580321 3.936540 2.216643 1.083174 2.116916 4.159439 0.000000 4.371548 4.456528 3.796029 2.077826 5.191262 3.367107 3.441694 2.116519 1.083145 2.307651 2.478608 0.000000 2.640170 3.466128 1.957441 3.866471 1.019437 2.576392 3.039227 4.254680 4.519163 4.593806 5.168617 5.570174 0.000000 2.640586 3.466601 1.957447 3.866012 1.019458 2.576269 3.039361 4.254643 4.518774 4.593273 5.168626 5.569710 1.633300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4187119 1.9439536 1.0839653</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-10.06064 -10.01431 -9.97714 -9.92120 -1.02792 -0.97899 -0.93322 -0.91906 -0.78030 -0.73599 -0.63858 -0.62029 -0.54871 -0.52991 -0.49604 -0.48481 -0.42762 -0.42754 -0.40481 -0.38226 -0.36888 -0.35910 -0.33686 -0.25965 -0.25463 -0.23331 -0.22749 -0.21004</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.07183 -0.04539 0.02302 0.04810 0.05503 0.09887 0.10689 0.13025 0.13485 0.14088 0.16010 0.18685 0.20921 0.21869 0.23535 0.26386 0.29125 0.29775 0.31400 0.32033 0.33922 0.34658 0.37443 0.38036 0.39294 0.43190 0.46611 0.48658 0.50241 0.50402 0.54139 0.55080 0.56343 0.58147 0.61237 0.61792 0.69361 0.72945 0.76173 0.77573 0.79043 0.79118 0.82055 0.84032 0.89338 0.90470 0.92303 0.92719 0.95727 0.97265 1.08755 1.13223 1.21138 1.34908 1.38303 1.47735 1.62744 1.68961 22.28688 22.37728 22.49206 22.66876 31.38852 31.44232 31.46499 41.51578 41.55857</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.7164 10.7488 1.9676 -2.7687 0.0054 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.7570 17.8221 0.0017 20.0714 29.4199 0.0174 1.2604 -8.1704 0.0024 -0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-743.7984 -492.5806 -51.3588 12.1866 0.0132 -17.2194 0.0241 -0.0068 -0.0047 -187.8675 -115.0118 -100.8876 -0.0100 0.0160 0.5011</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.406946"
                                 y3="-0.611707"
                                 z3="0.00044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.325414"
                                 y3="-0.847876"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.049222"
                                 y3="-0.756056"
                                 z3="0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.148577"
                                 y3="1.3570"
                                 z3="0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.121926"
                                 y3="-2.173892"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.280486"
                                 y3="-0.04445"
                                 z3="0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.282397"
                                 y3="-0.151667"
                                 z3="0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.254208"
                                 y3="1.316402"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.076597"
                                 y3="2.014889"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.032087"
                                 y3="1.870063"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.21709"
                                 y3="1.828605"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.036969"
                                 y3="3.106916"
                                 z3="-0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.582788"
                                 y3="-2.514371"
                                 z3="-0.852507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.583545"
                                 y3="-2.514456"
                                 z3="0.852748">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0617</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 4.738250 0.000000 2.362139 2.376411 0.000000 2.336514 4.114619 2.381929 0.000000 2.767985 2.783485 1.419699 3.677120 0.000000 1.261227 3.694321 1.422109 1.407644 2.424208 0.000000 3.717915 1.254030 1.462359 2.861068 2.462014 2.565124 0.000000 4.137832 2.414867 2.448267 2.403128 3.751786 2.876907 1.468340 0.000000 3.614829 3.640412 2.773799 1.390636 4.193482 2.466283 2.479499 1.369179 0.000000 2.509920 5.135660 3.290631 1.021677 4.472392 2.056761 3.882422 3.332608 2.113651 0.000000 5.228464 2.678672 3.437535 3.398548 4.635837 3.967540 2.189779 1.090639 2.148584 4.249380 0.000000 4.449817 4.569175 3.863933 2.113699 5.283198 3.415669 3.488474 2.165089 1.092746 2.410559 2.527253 0.000000 2.770416 3.458457 2.025827 4.004353 1.027460 2.704640 3.128729 4.333141 4.655715 4.695820 5.237065 5.719188 0.000000 2.769779 3.459393 2.025787 4.004269 1.027458 2.704222 3.129026 4.333594 4.655964 4.695662 5.237711 5.719498 1.705255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3215311 1.8896680 1.0480590</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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 2080 NPrTT= 10935 LenC2= 2015 LenP2D= 7652.</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= 100 RedAO= T EigKep= 2.66D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-469.256167111879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-468.707171276173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.548995835706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.183958528526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476787252353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.532855444187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348896915661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.529415553202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003439890986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.539557294942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010141741741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541264026170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001706731228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541281578324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017552154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541288557706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006979383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541289299056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000741350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280648733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008650324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280761871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280729720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280767609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280768642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280768683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280768706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.541280768714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-469.541280769</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">4.681944899363e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.994789231317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.092355277927e+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=13730373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49978 IEndB=       49978 NGot=  2818572288 MDV=  2805768536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768536 LenY=  2805758095</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=   5050 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">1.13016135e+00 1.64071815e+00 1.13174138e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">8 8 7 7 7 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032439423 -0.024843706 0.000010229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031032162 -0.033288667 0.000006290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012078834 0.000718446 0.000032441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010107028 0.005358532 0.000023535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006379074 -0.017875850 0.000005505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017672007 0.025046353 -0.000031423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010812927 0.052240572 -0.000048694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014524795 -0.021435461 0.000032312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006485104 0.028790786 -0.000017448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008273404 -0.005179326 -0.000003939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004918568 -0.000727321 -0.000002473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811230 0.007728344 0.000004631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195325 -0.008275024 -0.012490473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001191039 -0.008257676 0.012479505</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052240572</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015688073</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">-469.552399628529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552483099775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083471246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552458495263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024604512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552490578148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032082885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492305020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001726872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492369501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492408924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492410368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492410533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492410566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552492410564</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">-469.552492411</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">4.675347272315e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.979221294865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.019897867145e+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=13729250.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49978 IEndB=       49978 NGot=  2818572288 MDV=  2805768536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2805768536 LenY=  2805758095</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=   5050 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="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-18.764395 -18.748394 -14.088609 -14.081157 -14.028291 -10.057517 -10.019688 -9.990354 -9.931828 -1.004757 -0.961633 -0.912244 -0.906251 -0.764396 -0.733068 -0.624352 -0.615123 -0.544849 -0.521398 -0.485768 -0.480626 -0.431406 -0.420624 -0.402021 -0.378301 -0.361218 -0.360563 -0.330456 -0.252116 -0.248572 -0.228821 -0.221494 -0.214100 -0.086817 -0.046780 0.022276 0.044590 0.045549 0.085590 0.097337 0.118852 0.130746 0.139103 0.147014 0.183163 0.206192 0.219218 0.222751 0.254960 0.284876 0.300935 0.312967 0.319553 0.327014 0.336521 0.357899 0.374278 0.384780 0.428389 0.447671 0.467538 0.490708 0.500666 0.524464 0.538788 0.569317 0.569720 0.610231 0.612790 0.687475 0.727117 0.761959 0.771199 0.779336 0.794260 0.818370 0.835191 0.887126 0.900840 0.919214 0.934890 0.954312 0.969666 1.068841 1.133244 1.208464 1.321112 1.375320 1.431676 1.633339 1.691932 22.272931 22.366628 22.485796 22.644206 31.382380 31.438263 31.450489 41.519163 41.552006</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">29.117776 29.117098 22.046621 22.044498 22.049770 15.958883 15.957968 15.956790 15.954353 2.214896 2.538030 2.452123 2.033639 1.933948 1.849821 1.737412 1.868016 1.507256 1.585269 1.286945 1.613745 1.602182 1.350613 1.844234 2.042713 2.401440 1.543881 1.558639 2.387807 2.139411 1.787881 1.884913 2.398791 1.845831 2.240207 1.399939 2.125177 1.570770 2.144827 2.031823 1.592083 2.432007 1.437976 1.770673 1.144498 1.592059 1.971447 1.153476 1.617516 2.161348 1.244380 1.864332 1.357801 2.484405 1.847991 2.159087 1.450909 2.229626 1.738061 3.240470 2.116331 2.940002 2.005427 2.872540 2.862811 2.021049 1.782241 2.343504 2.042635 2.704771 2.550960 2.648227 2.775172 2.773198 2.576143 2.529973 2.724814 2.770405 3.003699 2.993502 2.737399 3.084015 3.019178 2.835314 2.572655 3.214307 3.065798 3.970699 3.586445 5.129705 5.183666 57.403717 57.400270 57.395914 57.393146 80.085711 80.083014 80.053020 105.845700 105.843638</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.675347272315D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT233.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T19:34:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N N C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.233732 -0.192335 -0.207203 -0.339262 -0.439442 0.156966 0.207418 -0.280483 -0.145296 0.347319 0.263851 0.251958 0.305137 0.305104</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">-10.05752 -10.01969 -9.99035 -9.93183 -1.00476 -0.96163 -0.91224 -0.90625 -0.76440 -0.73307 -0.62435 -0.61512 -0.54485 -0.52140 -0.48577 -0.48063 -0.43141 -0.42062 -0.40202 -0.37830 -0.36122 -0.36056 -0.33046 -0.25212 -0.24857 -0.22882 -0.22149 -0.21410</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.08682 -0.04678 0.02228 0.04459 0.04555 0.08559 0.09734 0.11885 0.13075 0.13910 0.14701 0.18316 0.20619 0.21922 0.22275 0.25496 0.28488 0.30094 0.31297 0.31955 0.32701 0.33652 0.35790 0.37428 0.38478 0.42839 0.44767 0.46754 0.49071 0.50067 0.52446 0.53879 0.56932 0.56972 0.61023 0.61279 0.68747 0.72712 0.76196 0.77120 0.77934 0.79426 0.81837 0.83519 0.88713 0.90084 0.91921 0.93489 0.95431 0.96967 1.06884 1.13324 1.20846 1.32111 1.37532 1.43168 1.63334 1.69193 22.27293 22.36663 22.48580 22.64421 31.38238 31.43826 31.45049 41.51916 41.55201</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.76440 -18.74839 -14.08861 -14.08116 -14.02829 -10.05752 -10.01969 -9.99035 -9.93183 -1.00476 -0.96163 -0.91224 -0.90625 -0.76440 -0.73307 -0.62435 -0.61512 -0.54485 -0.52140 -0.48577 -0.48063 -0.43141 -0.42062 -0.40202 -0.37830 -0.36122 -0.36056 -0.33046 -0.25212 -0.24857 -0.22882 -0.22149 -0.21410 -0.08682 -0.04678 0.02228 0.04459 0.04555 0.08559 0.09734 0.11885 0.13075 0.13910 0.14701 0.18316 0.20619 0.21922 0.22275 0.25496 0.28488 0.30094 0.31297 0.31955 0.32701 0.33652 0.35790 0.37428 0.38478 0.42839 0.44767 0.46754 0.49071 0.50067 0.52446 0.53879 0.56932 0.56972 0.61023 0.61279 0.68747 0.72712 0.76196 0.77120 0.77934 0.79426 0.81837 0.83519 0.88713 0.90084 0.91921 0.93489 0.95431 0.96967 1.06884 1.13324 1.20846 1.32111 1.37532 1.43168 1.63334 1.69193 22.27293 22.36663 22.48580 22.64421 31.38238 31.43826 31.45049 41.51916 41.55201</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N N C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.253767 -0.200957 -0.217040 -0.353444 -0.464380 0.170691 0.225112 -0.261104 -0.128865 0.348619 0.257893 0.254980 0.311126 0.311135</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.59339650e-01 1.68521807e+00 -1.20625067e-04</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9288</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.2696 11.8342 1.4355 -2.6451 -0.0017 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.9384 14.0552 -0.0345 19.5422 30.3868 -0.0121 0.9236 -9.5574 -0.0211 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-764.1110 -491.5399 -52.0811 11.9046 -0.0640 -19.4314 0.0139 -0.0430 0.0185 -195.5182 -118.8117 -102.5796 0.0002 -0.0021 -0.2982</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">-469.5524924</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.796E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.169E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.8656552,8.7984166,1.0672386,-1.9665977,-0.0012666,-0.0002461</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H5N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9593396 1.6852181 -0.0001206</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.40694605"
                        y3="-0.61170651"
                        z3="0.00044038">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000492296 0.000256940 0.000022057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000464326 0.000330464 0.000061879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000160394 -0.000463306 0.000045179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000070353 0.000559409 0.000022199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000083375 0.001264534 0.000011594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000511886 -0.000928885 -0.000053543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000514358 -0.001056452 -0.000157514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000701396 0.000757616 0.000052606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000754684 -0.000328194 -0.000001067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000130190 0.000074692 0.000002261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049204 -0.000056044 0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000116108 0.000141623 -0.000006307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001165 -0.000273791 -0.000019715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001997 -0.000278605 0.000017240</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3254142"
                        y3="-0.84787591"
                        z3="-0.00040333"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04922165"
                        y3="-0.75605574"
                        z3="0.000494"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.14857656"
                        y3="1.35699977"
                        z3="0.00026055"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12192563"
                        y3="-2.17389191"
                        z3="0.00034344"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28048554"
                        y3="-0.04445025"
                        z3="0.00059709"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28239701"
                        y3="-0.15166708"
                        z3="0.0005217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25420842"
                        y3="1.31640243"
                        z3="-0.00002146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07659693"
                        y3="2.01488856"
                        z3="-0.00003809"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.032087"
                        y3="1.87006296"
                        z3="0.0001312"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.21709046"
                        y3="1.82860541"
                        z3="-0.00040289"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.03696865"
                        y3="3.10691562"
                        z3="-0.00036381"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.58278801"
                        y3="-2.51437105"
                        z3="-0.85250695"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.58354521"
                        y3="-2.5144563"
                        z3="0.85274815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0617</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148782</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H5N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.40695"
                        y3="-0.61171"
                        z3="0.00044"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.32541"
                        y3="-0.84788"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04922"
                        y3="-0.75606"
                        z3="0.00049"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.14858"
                        y3="1.3570"
                        z3="0.00026"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12193"
                        y3="-2.17389"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28049"
                        y3="-0.04445"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2824"
                        y3="-0.15167"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25421"
                        y3="1.3164"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0766"
                        y3="2.01489"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.03209"
                        y3="1.87006"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.21709"
                        y3="1.82861"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.03697"
                        y3="3.10692"
                        z3="-0.00036"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.58279"
                        y3="-2.51437"
                        z3="-0.85251"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.58355"
                        y3="-2.51446"
                        z3="0.85275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="C 4 H 5 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0617</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/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/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-6092.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=000148782-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148782</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 14 14 14 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 2 2 2 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001278 0.000414 0.010022 0.003256</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">-8.354602e-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">440.1442783670</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.406946"
                                 y3="-0.611707"
                                 z3="0.00044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.325414"
                                 y3="-0.847876"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.049222"
                                 y3="-0.756056"
                                 z3="0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.148577"
                                 y3="1.3570"
                                 z3="0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.121926"
                                 y3="-2.173892"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.280486"
                                 y3="-0.04445"
                                 z3="0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.282397"
                                 y3="-0.151667"
                                 z3="0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.254208"
                                 y3="1.316402"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.076597"
                                 y3="2.014889"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.032087"
                                 y3="1.870063"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.21709"
                                 y3="1.828605"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.036969"
                                 y3="3.106916"
                                 z3="-0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.582788"
                                 y3="-2.514371"
                                 z3="-0.852507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.583545"
                                 y3="-2.514456"
                                 z3="0.852748">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0617</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 4.738249 0.000000 2.362139 2.376411 0.000000 2.336514 4.114619 2.381929 0.000000 2.767985 2.783486 1.419699 3.677120 0.000000 1.261227 3.694321 1.422109 1.407644 2.424208 0.000000 3.717915 1.254030 1.462359 2.861068 2.462015 2.565125 0.000000 4.137832 2.414867 2.448267 2.403128 3.751786 2.876907 1.468340 0.000000 3.614830 3.640412 2.773800 1.390636 4.193483 2.466283 2.479500 1.369179 0.000000 2.509921 5.135660 3.290631 1.021677 4.472392 2.056761 3.882421 3.332608 2.113652 0.000000 5.228464 2.678672 3.437534 3.398548 4.635836 3.967540 2.189778 1.090639 2.148584 4.249379 0.000000 4.449818 4.569175 3.863934 2.113700 5.283198 3.415669 3.488475 2.165089 1.092746 2.410560 2.527253 0.000000 2.770415 3.458457 2.025827 4.004353 1.027459 2.704640 3.128729 4.333141 4.655716 4.695819 5.237064 5.719188 0.000000 2.769779 3.459393 2.025786 4.004269 1.027458 2.704222 3.129025 4.333593 4.655964 4.695661 5.237710 5.719498 1.705255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H5N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.379492"
                                 y3="-0.512358"
                                 z3="-0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.344226"
                                 y3="-0.883166"
                                 z3="0.000614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.026833"
                                 y3="-0.723775"
                                 z3="-0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.065582"
                                 y3="1.419724"
                                 z3="-0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.139875"
                                 y3="-2.138966"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.237338"
                                 y3="0.022598"
                                 z3="-0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.321453"
                                 y3="-0.157543"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.335073"
                                 y3="1.310733"
                                 z3="0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.177826"
                                 y3="2.042465"
                                 z3="0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.934127"
                                 y3="1.957734"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.312148"
                                 y3="1.795314"
                                 z3="0.000614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.169305"
                                 y3="3.135177"
                                 z3="0.000575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.610244"
                                 y3="-2.466186"
                                 z3="0.852718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.611003"
                                 y3="-2.466249"
                                 z3="-0.852537">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0617</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3215307 1.8896680 1.0480589</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= 2080 NPrTT= 10935 LenC2= 2015 LenP2D= 7652.</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= 100 RedAO= T EigKep= 2.66D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-469.265737410412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.262283875947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003453534465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.475620276732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213336400785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-468.924811903422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.550808373310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.508961372016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.584149468594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.550647531240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041686159223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552305498571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001657967331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552433638345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128139775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552453261897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019623551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552454595523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001333626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499138791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044543268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552497574083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001564708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499301919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001727836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499336160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499346329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499348014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499348028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499348035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.552499348037</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">-469.552499348</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.675347169339e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.979221305661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.019898110121e+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=13729214.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49942 IEndB=       49942 NGot=   939524096 MDV=   926720380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720380 LenY=   926709939</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=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523852 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=13720844.</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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 2.58D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 9.19D+01 1.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 5.56D-01 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 3.46D-04 4.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 8.41D-08 4.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 8.01D-12 5.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 2.23D-15 7.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 213 with 45 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 68.14 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">90.853 -2.392 80.652 0.010 0.002 32.926</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">219.389 -26.765 149.332 0.034 -0.008 48.201</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">PT269.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T19:41:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.76440 -18.74839 -14.08861 -14.08116 -14.02829 -10.05752 -10.01968 -9.99035 -9.93182 -1.00476 -0.96163 -0.91224 -0.90625 -0.76440 -0.73307 -0.62435 -0.61512 -0.54485 -0.52140 -0.48577 -0.48063 -0.43140 -0.42062 -0.40202 -0.37830 -0.36122 -0.36056 -0.33046 -0.25212 -0.24857 -0.22882 -0.22149 -0.21410</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.08682 -0.04678 0.02227 0.04459 0.04555 0.08559 0.09734 0.11885 0.13075 0.13910 0.14701 0.18317 0.20619 0.21922 0.22274 0.25497 0.28488 0.30094 0.31297 0.31956 0.32701 0.33652 0.35790 0.37428 0.38478 0.42840 0.44767 0.46754 0.49071 0.50066 0.52446 0.53879 0.56932 0.56971 0.61023 0.61279 0.68747 0.72710 0.76195 0.77120 0.77933 0.79425 0.81837 0.83520 0.88712 0.90083 0.91920 0.93489 0.95431 0.96966 1.06885 1.13324 1.20846 1.32111 1.37532 1.43167 1.63333 1.69195 22.27293 22.36663 22.48580 22.64421 31.38238 31.43826 31.45049 41.51916 41.55201</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N N C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.253755 -0.200970 -0.217101 -0.353473 -0.464385 0.170714 0.225159 -0.261107 -0.128825 0.348618 0.257884 0.254972 0.311131 0.311140</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 N N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.253755 -0.200970 -0.217101 -0.004855 0.157886 0.170714 0.225159 -0.003223 0.126147</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">-9.10966913e-01 1.71183647e+00 1.21043723e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.08532791e+01 -2.39245076e+00 8.06518213e+01 1.01817271e-02 1.89269770e-03 3.29257699e+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">-162.0953 -12.9833 0.0003 0.0008 0.0011 8.4550 13.1640 101.2925 166.1525</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="36">-162.0240 101.2865 166.1477 243.1411 326.6650 364.2219 440.8432 475.6962 515.7366 556.9769 623.3994 650.7975 681.7746 698.6790 732.7230 802.9186 855.3929 946.0232 1024.2169 1048.1373 1121.4074 1187.2206 1241.8293 1279.0816 1336.7562 1374.2463 1442.8126 1608.8586 1642.4573 1660.2237 1680.8106 3177.5322 3213.4949 3424.7138 3553.5610 3559.1324</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">1.0985 5.7967 5.3544 4.2432 3.3467 11.3195 3.7077 10.1057 8.8175 4.4546 1.3169 2.7784 2.8098 2.3294 7.3097 1.7611 5.3920 1.2816 5.5631 2.9171 3.0950 2.1294 1.8373 1.1819 4.0539 1.6469 2.4280 5.1355 5.7144 1.7378 2.5018 1.0910 1.0987 1.0422 1.1010 1.0786</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0170 0.0350 0.0871 0.1478 0.2104 0.8847 0.4245 1.3473 1.3818 0.8142 0.3015 0.6933 0.7695 0.6700 2.3122 0.6689 2.3245 0.6758 3.4384 1.8881 2.2932 1.7684 1.6694 1.1393 4.2681 1.8326 2.9779 7.8319 9.0826 2.8221 4.1643 6.4904 6.6849 7.2019 8.1913 8.0498</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">49.1682 16.5135 0.3693 7.9842 36.4094 15.8218 1.3613 3.8555 13.8953 10.8150 74.2905 81.5322 50.9174 32.2986 41.4473 71.0718 2.0999 0.0001 1.6739 15.1344 89.4387 7.9375 13.5011 0.9446 101.8725 12.2615 20.9254 175.3299 412.6229 187.8432 189.3658 4.9312 2.6055 6.1084 9.8288 78.9105</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">8 8 7 7 7 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.65 -0.12 0.24 -0.65 0.12 0.24 0.00 0.00 0.28 0.00 0.00 0.33 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 -0.31 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 -0.24 -0.21 -0.09 -0.47 0.21 0.09 -0.47 0.00 0.00 0.25 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 0.64 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.38 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.42 -0.10 -0.34 -0.36 0.10 0.34 -0.36 -0.15 0.15 0.00 -0.12 -0.07 0.00 -0.05 -0.01 0.00 0.02 -0.01 0.00 0.31 -0.01 0.00 -0.07 -0.02 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 0.03 0.00 0.00 0.03 -0.02 0.00 0.00 -0.01 0.00 0.58 -0.27 0.03 0.58 -0.27 -0.04 -0.22 0.39 0.00 0.33 0.42 0.00 -0.03 -0.29 0.00 0.09 -0.09 0.00 -0.13 -0.32 0.00 0.01 -0.07 0.00 0.00 -0.05 0.00 -0.06 -0.06 0.00 0.00 -0.01 0.00 0.04 -0.16 0.00 -0.02 -0.15 0.00 -0.02 -0.01 0.00 -0.09 -0.32 0.02 -0.09 -0.32 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.19 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.22 0.00 0.00 -0.26 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.82 0.06 0.16 0.13 -0.06 -0.16 0.13 -0.29 0.03 0.00 0.36 -0.09 0.00 0.03 0.21 0.00 -0.19 -0.06 0.00 -0.02 0.31 0.00 -0.25 0.01 0.00 0.35 -0.05 0.00 0.09 -0.12 0.00 -0.07 -0.32 0.00 -0.07 0.14 0.00 -0.08 0.23 0.00 0.00 -0.32 0.00 0.13 0.18 0.02 0.13 0.18 -0.02 0.20 0.25 0.00 0.10 -0.23 0.00 0.16 -0.05 0.00 -0.25 0.17 0.00 0.10 -0.08 0.00 0.19 0.16 0.00 0.09 -0.18 0.00 -0.34 -0.11 0.00 -0.28 0.07 0.00 -0.41 -0.08 0.00 -0.43 0.07 0.00 -0.07 0.07 0.00 0.04 -0.03 -0.01 0.04 -0.03 0.01 0.05 -0.15 0.00 0.09 0.16 0.00 -0.08 0.00 0.00 -0.05 0.21 0.00 0.07 0.04 0.00 -0.11 0.15 0.00 -0.15 -0.16 0.00 -0.07 -0.25 0.00 0.12 -0.01 0.00 0.05 0.38 0.00 0.04 -0.46 0.00 0.40 -0.01 0.00 0.28 -0.16 0.02 0.28 -0.16 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.96 0.00 0.00 0.19 0.00 0.00 0.04 -0.03 0.02 -0.01 0.03 -0.02 -0.01 0.10 0.06 0.00 -0.03 0.05 0.00 0.01 -0.04 0.00 0.04 -0.11 0.00 -0.16 0.23 0.00 0.10 -0.04 0.00 -0.06 -0.01 0.00 -0.05 -0.05 0.00 -0.03 -0.06 0.00 -0.01 -0.20 0.00 -0.04 -0.08 0.00 -0.08 -0.07 0.00 0.55 -0.28 0.12 0.55 -0.28 -0.12 0.04 0.09 0.00 -0.08 0.10 0.00 0.03 0.11 0.00 0.02 -0.12 0.00 0.13 0.05 0.00 0.07 0.00 0.00 -0.12 -0.01 0.00 -0.04 -0.14 0.00 -0.01 -0.18 0.00 0.01 -0.14 0.00 -0.02 -0.21 0.00 0.01 -0.18 0.00 -0.42 0.44 -0.10 -0.42 0.44 0.10 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.26 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 -0.57 0.00 0.00 -0.73 0.00 0.00 -0.14 0.04 0.03 0.03 -0.04 -0.03 0.03 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 -0.60 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.54 0.00 0.00 0.33 0.00 0.00 -0.01 0.06 -0.15 -0.03 -0.06 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.80 0.00 0.00 -0.53 -0.02 -0.01 -0.02 0.02 0.01 -0.02 -0.15 -0.05 0.00 0.12 -0.07 0.00 0.04 0.03 0.00 0.20 -0.11 0.00 0.06 0.17 0.00 -0.02 -0.12 0.00 -0.05 -0.16 0.00 -0.22 -0.06 0.00 0.03 0.37 0.00 0.08 -0.29 0.00 -0.05 -0.40 0.00 -0.12 0.38 0.00 -0.14 0.30 -0.05 -0.14 0.30 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 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               <property>
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               </module>
            </module>
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                        y3="-0.611707"
                        z3="0.00044">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                  </atom>
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                        id="a2"
                        x3="-2.325414"
                        y3="-0.847876"
                        z3="-0.000403"/>
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                        id="a3"
                        x3="0.049222"
                        y3="-0.756056"
                        z3="0.000494"/>
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                        id="a4"
                        x3="1.148577"
                        y3="1.3570"
                        z3="0.000261"/>
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                        id="a5"
                        x3="0.121926"
                        y3="-2.173892"
                        z3="0.000343"/>
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                        id="a6"
                        x3="1.280486"
                        y3="-0.04445"
                        z3="0.000597"/>
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                        id="a7"
                        x3="-1.282397"
                        y3="-0.151667"
                        z3="0.000522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.254208"
                        y3="1.316402"
                        z3="-0.000021"/>
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                        id="a9"
                        x3="-0.076597"
                        y3="2.014889"
                        z3="-0.000038"/>
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                        id="a10"
                        x3="2.032087"
                        y3="1.870063"
                        z3="0.000131"/>
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                        id="a11"
                        x3="-2.21709"
                        y3="1.828605"
                        z3="-0.000403"/>
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                        id="a12"
                        x3="-0.036969"
                        y3="3.106916"
                        z3="-0.000364"/>
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                        id="a13"
                        x3="0.582788"
                        y3="-2.514371"
                        z3="-0.852507"/>
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                        id="a14"
                        x3="0.583545"
                        y3="-2.514456"
                        z3="0.852748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0617</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2,6H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:14O1O1NNNC3C3C3C3HHHHH/rB:;;;s3;s1s3s4;s2s3;s7;s4s8;s4;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
