<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190988</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.42677"
                        y3="-0.5682"
                        z3="-0.9784"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8904"
                        y3="-1.3159"
                        z3="0.66864"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2412"
                        y3="2.32536"
                        z3="-0.28043"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58235"
                        y3="0.13207"
                        z3="-0.1011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.94573"
                        y3="0.76021"
                        z3="-0.03124"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.5723"
                        y3="-0.87472"
                        z3="0.28497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.54344"
                        y3="0.7267"
                        z3="1.08865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83725"
                        y3="0.54821"
                        z3="-0.26181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.03779"
                        y3="0.96465"
                        z3="0.86471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.67095"
                        y3="-0.09761"
                        z3="-0.0469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.81758"
                        y3="-0.36826"
                        z3="-1.30026"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.91312"
                        y3="-1.20295"
                        z3="0.03619"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64003"
                        y3="1.19109"
                        z3="-0.14942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.22754"
                        y3="-1.58227"
                        z3="0.15975"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.23927"
                        y3="-0.55772"
                        z3="0.12654"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.88254"
                        y3="1.4665"
                        z3="-0.90104"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.38652"
                        y3="-0.15846"
                        z3="1.73435"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0919"
                        y3="1.58011"
                        z3="1.63661"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.20566"
                        y3="1.97272"
                        z3="0.43685"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.56634"
                        y3="0.96076"
                        z3="1.84102"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.71166"
                        y3="0.18845"
                        z3="-0.33447"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9007"
                        y3="0.44571"
                        z3="-2.04087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.07971"
                        y3="-1.33651"
                        z3="-1.77136"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0930"
                        y3="-1.93796"
                        z3="0.03431"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.03435"
                        y3="-1.71436"
                        z3="0.9364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.49752"
                        y3="-2.62444"
                        z3="0.27691"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.27487"
                        y3="-0.15218"
                        z3="0.20104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.88354"
                        y3="-1.82831"
                        z3="0.27558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</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/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20543.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=000190988.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190988</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 11 11 12 12 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 10 25 13 8 12 13 13 15 15 27 28 8 9 17 18 16 10 19 20 11 21 22 23 14 24 15 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4517 1.4415 1.4298 0.9815 1.2095 1.488 1.3822 1.4975 1.38 1.3594 1.3793 1.0113 1.0031 1.5344 1.5297 1.1068 1.1102 1.1198 1.5363 1.1079 1.1102 1.5403 1.117 1.1036 1.1082 1.3736 1.1013 1.4403 1.0829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 10 8 8 12 13 15 15 27 8 8 8 9 9 17 1 1 1 4 4 7 7 7 7 10 10 19 2 2 2 9 9 11 1 1 1 10 10 22 4 4 14 3 3 4 12 12 15 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 25 12 13 13 15 27 28 28 9 17 18 17 18 18 4 7 16 7 16 16 10 19 20 19 20 20 9 11 21 11 21 21 10 22 23 22 23 23 14 24 24 4 5 5 15 26 26 6 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">113.2884 110.4009 120.6056 118.2005 121.1461 121.1268 119.8456 121.1475 117.5719 109.8083 110.8035 109.673 110.3842 110.4891 105.6139 103.042 109.6954 109.4175 112.1206 109.2425 112.8555 112.4531 110.2485 109.6215 109.7259 108.8554 105.704 110.8203 110.0313 101.7743 112.0863 111.0805 110.5929 112.1632 108.9537 101.6505 112.0089 111.6168 109.9562 120.3075 117.7903 121.9005 115.7101 127.885 116.4036 118.2721 120.9338 120.7939 116.4121 122.7278 120.8461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 11 8 8 8 25 25 25 12 12 12 13 13 13 8 8 13 13 8 8 12 12 15 15 13 13 27 27 28 28 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 4 4 24 24 12 12 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 8 11 11 11 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">4 7 16 10 22 23 9 11 21 1 7 16 1 7 16 14 24 14 24 3 5 3 5 3 4 6 14 5 14 5 14 1 4 16 1 4 16 1 4 16 10 19 20 10 19 20 10 19 20 2 11 21 2 11 21 2 11 21 1 22 23 1 22 23 1 22 23 15 26 15 26 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">177.7533 -62.6782 61.6272 57.1872 -67.4054 176.5374 65.4119 -59.1166 -176.4016 31.951 -85.9267 148.202 -145.5633 96.559 -29.3124 -178.8118 0.7177 -1.3714 178.1581 -2.0314 178.3694 -179.5317 0.8692 -179.235 0.3074 177.6523 -0.9952 5.1734 -176.1519 171.1723 -10.153 58.4438 172.287 -63.8372 -63.7568 50.0864 173.9621 -179.9633 -66.1201 57.7556 -51.4037 71.3963 -172.6405 71.0459 -166.1541 -50.1909 -172.5068 -49.7068 66.2564 -77.1839 46.1688 170.4479 159.7228 -76.9245 47.3546 44.4899 167.8427 -67.8783 75.9615 -161.1548 -37.3647 -47.834 75.0498 -161.1601 -172.3839 -49.5002 74.2899 0.6963 -179.4379 -178.8135 1.0524 0.498 -178.0911 -179.3681 2.0429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 6212 LenP2D= 21074.</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= 176 RedAO= T EigKep= 1.69D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 9 out of a maximum of 165</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="78">0.00328 0.00544 0.00569 0.00661 0.00974 0.01039 0.01236 0.01790 0.01858 0.01962 0.01988 0.02068 0.02220 0.02731 0.02880 0.03049 0.04293 0.04606 0.04893 0.04987 0.05237 0.05430 0.05688 0.06082 0.06457 0.06937 0.07814 0.08054 0.08177 0.08714 0.09711 0.11329 0.11696 0.13227 0.15639 0.15998 0.16001 0.16026 0.16130 0.16375 0.16713 0.20130 0.21197 0.22535 0.24496 0.24814 0.24987 0.25269 0.27148 0.27890 0.28272 0.28709 0.29072 0.30059 0.31654 0.31945 0.32622 0.32640 0.32811 0.32855 0.32951 0.33325 0.33674 0.35737 0.36560 0.37788 0.38359 0.38764 0.41625 0.45643 0.45802 0.47372 0.48155 0.49304 0.49966 0.51064 0.52131 0.86763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.66158820D-07.</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">0.00148490 0.00000255 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000065 0.00000065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.78445 2.80231 2.78548 1.87535 2.39266 2.79447 2.60012 2.77318 2.61382 2.55548 2.60151 1.92532 1.91985 2.91290 2.92730 2.09315 2.08482 2.09683 2.92442 2.09582 2.08552 2.91110 2.08627 2.09768 2.08123 2.61335 2.06308 2.73401 2.06283 1.92594 1.87721 2.13198 2.02609 2.12508 2.10897 2.05442 2.12980 2.09895 1.91280 1.90195 1.90018 1.93254 1.93344 1.88221 1.86116 1.92526 1.92476 1.97086 1.86737 1.91308 1.94834 1.91068 1.92454 1.90226 1.90352 1.87282 1.95121 1.91942 1.81974 1.92474 1.92921 1.91700 1.91629 1.91158 1.83004 1.94341 1.93912 1.92003 2.10565 2.02763 2.14956 2.05605 2.19044 2.03669 2.03937 2.10678 2.13686 2.03127 2.15042 2.10147 3.01993 -1.11722 0.99845 1.10606 -1.03299 -3.09269 1.30387 -0.84037 -2.89474 0.39714 -1.72013 2.45676 -2.75335 1.41257 -0.69372 3.13243 -0.03627 0.00023 3.11471 -0.00912 3.13489 3.12362 -0.01555 -3.11958 0.01938 3.14001 -0.00886 0.00025 -3.13429 3.13544 0.00091 1.00241 3.08296 -1.12019 -1.11482 0.96573 3.04576 3.11964 -1.08299 0.99704 -0.90534 1.20245 -3.02415 1.19334 -2.98205 -0.92547 -3.00240 -0.89461 1.16198 -1.23440 0.90682 3.03000 2.93609 -1.20588 0.91730 0.89656 3.03777 -1.12223 1.16900 -2.99411 -0.84734 -0.99074 1.12933 -3.00708 -3.12115 -1.00107 1.14570 0.01077 3.13283 -3.10176 0.02030 -0.00696 3.12708 -3.12865 0.00538</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00012 -0.00001 0.00010 0.00008 0.00013 -0.00011 -0.00015 0.00014 -0.00004 -0.00004 0.00008 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00010 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00004 0.00002 -0.00002 -0.00004 -0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00001 0.00006 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00008 0.00003 0.00005 -0.00002 0.00005 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00006 -0.00004 0.00005 -0.00005 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00006 -0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">-0.00001 0.00001 -0.00007 -0.00001 -0.00005 0.00011 0.00000 -0.00019 0.00008 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00007 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00006 0.00000 0.00003 -0.00008 -0.00022 0.00029 -0.00032 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00005 -0.00009 0.00004 -0.00008 0.00000 0.00008 0.00021 0.00013 -0.00014 -0.00002 -0.00010 -0.00008 -0.00006 0.00010 0.00000 0.00000 -0.00004 0.00000 -0.00013 -0.00001 0.00013 0.00000 0.00001 0.00002 -0.00007 -0.00001 -0.00007 0.00009 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00020 0.00014 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00005 0.00013 0.00002 0.00008 0.00001 0.00003 0.00099 0.00109 0.00100 -0.00029 -0.00058 -0.00040 -0.00032 -0.00061 -0.00043 -0.00010 0.00001 -0.00007 0.00004 0.00034 0.00022 0.00032 0.00020 -0.00046 -0.00033 -0.00043 0.00035 0.00030 -0.00045 0.00082 0.00007 -0.00020 0.00015 -0.00004 -0.00008 0.00026 0.00007 -0.00014 0.00020 0.00001 0.00012 0.00015 0.00021 -0.00001 0.00002 0.00008 0.00004 0.00007 0.00013 0.00026 0.00015 0.00018 0.00018 0.00007 0.00010 0.00020 0.00009 0.00012 -0.00048 -0.00047 -0.00037 -0.00030 -0.00029 -0.00019 -0.00032 -0.00031 -0.00021 0.00006 0.00013 -0.00006 0.00001 -0.00020 0.00061 -0.00027 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">0.00031 -0.00001 0.00023 0.00019 0.00000 -0.00014 -0.00040 0.00076 -0.00001 -0.00007 0.00017 0.00005 0.00002 0.00008 0.00005 0.00006 -0.00008 -0.00007 0.00038 -0.00009 -0.00007 -0.00004 -0.00001 0.00001 0.00004 0.00008 0.00016 0.00003 -0.00005 -0.00041 -0.00020 -0.00029 0.00031 -0.00002 0.00001 -0.00021 0.00011 0.00009 0.00026 0.00012 -0.00025 -0.00030 0.00000 0.00018 -0.00024 0.00003 0.00032 -0.00017 -0.00013 0.00020 -0.00053 0.00015 -0.00003 0.00010 -0.00002 0.00037 -0.00026 -0.00002 0.00051 0.00003 0.00026 -0.00052 0.00006 -0.00001 0.00036 -0.00042 0.00010 -0.00005 0.00027 -0.00019 -0.00008 0.00049 -0.00026 -0.00023 -0.00031 0.00010 0.00020 -0.00008 0.00029 -0.00019 0.00039 0.00004 0.00052 0.00028 0.00077 0.00064 0.00421 0.00436 0.00470 0.00107 0.00131 0.00125 0.00173 0.00196 0.00191 0.00003 0.00004 -0.00066 -0.00065 0.00028 0.00018 0.00093 0.00083 -0.00099 -0.00088 -0.00178 0.00080 0.00191 -0.00059 0.00089 -0.00162 0.00023 -0.00017 -0.00031 0.00037 -0.00003 -0.00018 0.00023 -0.00018 -0.00032 -0.00007 -0.00020 0.00032 0.00005 -0.00007 0.00045 0.00008 -0.00004 0.00048 0.00042 0.00024 -0.00022 0.00050 0.00032 -0.00013 0.00002 -0.00016 -0.00061 -0.00102 -0.00126 -0.00156 -0.00070 -0.00094 -0.00124 -0.00071 -0.00095 -0.00125 0.00050 -0.00016 0.00049 -0.00018 -0.00058 0.00210 0.00010 0.00279</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00030 0.00001 0.00015 0.00018 -0.00005 -0.00003 -0.00040 0.00057 0.00006 -0.00009 0.00016 0.00006 0.00004 0.00005 0.00003 0.00005 -0.00008 -0.00006 0.00031 -0.00009 -0.00005 -0.00005 -0.00004 -0.00001 0.00004 0.00011 0.00010 0.00003 -0.00003 -0.00049 -0.00042 0.00001 0.00000 0.00000 -0.00004 -0.00018 0.00011 0.00007 0.00031 0.00003 -0.00021 -0.00038 -0.00001 0.00026 -0.00003 0.00016 0.00018 -0.00019 -0.00023 0.00012 -0.00059 0.00025 -0.00003 0.00010 -0.00006 0.00037 -0.00039 -0.00003 0.00064 0.00003 0.00027 -0.00050 -0.00001 -0.00001 0.00030 -0.00032 0.00012 -0.00004 0.00024 -0.00022 -0.00002 0.00029 -0.00011 -0.00017 -0.00030 0.00012 0.00017 -0.00007 0.00029 -0.00020 0.00033 0.00017 0.00054 0.00036 0.00078 0.00067 0.00520 0.00545 0.00570 0.00078 0.00073 0.00085 0.00141 0.00135 0.00148 -0.00007 0.00005 -0.00073 -0.00061 0.00062 0.00041 0.00125 0.00103 -0.00145 -0.00121 -0.00221 0.00115 0.00222 -0.00104 0.00171 -0.00155 0.00004 -0.00002 -0.00036 0.00029 0.00023 -0.00010 0.00009 0.00002 -0.00031 0.00005 -0.00004 0.00053 0.00004 -0.00005 0.00053 0.00012 0.00003 0.00061 0.00068 0.00039 -0.00003 0.00068 0.00039 -0.00004 0.00022 -0.00007 -0.00050 -0.00150 -0.00174 -0.00193 -0.00100 -0.00124 -0.00143 -0.00103 -0.00127 -0.00145 0.00056 -0.00004 0.00043 -0.00017 -0.00078 0.00271 -0.00017 0.00333</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.78475 2.80232 2.78563 1.87553 2.39260 2.79444 2.59972 2.77375 2.61388 2.55539 2.60166 1.92538 1.91989 2.91295 2.92733 2.09319 2.08474 2.09677 2.92473 2.09573 2.08547 2.91104 2.08624 2.09767 2.08128 2.61346 2.06319 2.73404 2.06280 1.92545 1.87679 2.13199 2.02609 2.12508 2.10893 2.05424 2.12991 2.09902 1.91312 1.90198 1.89996 1.93216 1.93344 1.88247 1.86113 1.92542 1.92494 1.97067 1.86713 1.91320 1.94775 1.91093 1.92451 1.90236 1.90346 1.87318 1.95082 1.91939 1.82038 1.92477 1.92948 1.91651 1.91628 1.91156 1.83033 1.94309 1.93925 1.92000 2.10589 2.02741 2.14955 2.05634 2.19033 2.03652 2.03907 2.10689 2.13703 2.03120 2.15071 2.10127 3.02027 -1.11705 0.99898 1.10642 -1.03221 -3.09202 1.30906 -0.83492 -2.88904 0.39792 -1.71940 2.45762 -2.75194 1.41393 -0.69224 3.13236 -0.03622 -0.00050 3.11411 -0.00850 3.13530 3.12486 -0.01452 -3.12103 0.01816 3.13780 -0.00771 0.00246 -3.13533 3.13716 -0.00064 1.00245 3.08294 -1.12055 -1.11453 0.96596 3.04566 3.11973 -1.08297 0.99673 -0.90529 1.20241 -3.02362 1.19339 -2.98210 -0.92494 -3.00228 -0.89458 1.16258 -1.23371 0.90721 3.02996 2.93677 -1.20549 0.91726 0.89678 3.03770 -1.12273 1.16750 -2.99585 -0.84926 -0.99174 1.12809 -3.00850 -3.12217 -1.00234 1.14425 0.01133 3.13279 -3.10133 0.02013 -0.00773 3.12979 -3.12881 0.00871</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">0.000154 0.000038 0.008071 0.001485</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.215009e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 11 11 12 12 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 10 25 13 8 12 13 13 15 15 27 28 8 9 17 18 16 10 19 20 11 21 22 23 14 24 15 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4735 1.4829 1.474 0.9924 1.2661 1.4788 1.3759 1.4675 1.3832 1.3523 1.3767 1.0188 1.0159 1.5414 1.5491 1.1076 1.1032 1.1096 1.5475 1.1091 1.1036 1.5405 1.104 1.11 1.1013 1.3829 1.0917 1.4468 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 10 8 8 12 13 15 15 27 8 8 8 9 9 17 1 1 1 4 4 7 7 7 7 10 10 19 2 2 2 9 9 11 1 1 1 10 10 22 4 4 14 3 3 4 12 12 15 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 25 12 13 13 15 27 28 28 9 17 18 17 18 18 4 7 16 7 16 16 10 19 20 19 20 20 9 11 21 11 21 21 10 22 23 22 23 23 14 24 24 4 5 5 15 26 26 6 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.3484 107.5562 122.1537 116.0863 121.7579 120.8352 117.7098 122.0283 120.2609 109.5956 108.9734 108.8722 110.7267 110.7781 107.8425 106.6368 110.3095 110.2808 112.922 106.9922 109.6115 111.6315 109.4742 110.2679 108.9915 109.0637 107.3046 111.7962 109.9749 104.2637 110.2795 110.5355 109.8362 109.7952 109.5253 104.8535 111.3493 111.1036 110.0098 120.6449 116.1748 123.161 117.8031 125.5029 116.6938 116.8475 120.7093 122.4333 116.3832 123.2103 120.4052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">11 11 11 8 8 8 25 25 25 12 12 12 13 13 13 8 8 13 13 8 8 12 12 15 15 13 13 27 27 28 28 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 4 4 24 24 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 8 8 11 11 11 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">4 7 16 10 22 23 9 11 21 1 7 16 1 7 16 14 24 14 24 3 5 3 5 3 4 6 14 5 14 5 14 1 4 16 1 4 16 1 4 16 10 19 20 10 19 20 10 19 20 2 11 21 2 11 21 2 11 21 1 22 23 1 22 23 1 22 23 15 26 15 26 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">173.0295 -64.012 57.2067 63.3726 -59.1858 -177.1979 74.7061 -48.1499 -165.8563 22.7543 -98.5559 140.7621 -157.7552 80.9346 -39.7474 179.4751 -2.0782 0.0133 178.46 -0.5225 179.6162 178.9702 -0.8911 -178.739 1.1103 179.9092 -0.5079 0.014 -179.5814 179.6475 0.0521 57.4341 176.6406 -64.1824 -63.8745 55.3321 174.5091 178.7424 -62.051 57.126 -51.8722 68.8952 -173.2712 68.3736 -170.859 -53.0255 -172.0246 -51.2572 66.5763 -70.7257 51.9569 173.6062 168.2256 -69.0918 52.5575 51.3689 174.0515 -64.2992 66.9787 -171.5501 -48.5488 -56.7654 64.7058 -172.2929 -178.8285 -57.3572 65.6441 0.6171 179.4979 -177.7176 1.1631 -0.3986 179.1682 -179.2584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.426773"
                                 y3="-0.568203"
                                 z3="-0.978401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.890399"
                                 y3="-1.315898"
                                 z3="0.668642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.241204"
                                 y3="2.325364"
                                 z3="-0.280429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.582351"
                                 y3="0.132073"
                                 z3="-0.101098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.945732"
                                 y3="0.76021"
                                 z3="-0.031238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.572302"
                                 y3="-0.874722"
                                 z3="0.284969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.543444"
                                 y3="0.726703"
                                 z3="1.088645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.837252"
                                 y3="0.548205"
                                 z3="-0.261808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.037794"
                                 y3="0.964646"
                                 z3="0.864711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.670954"
                                 y3="-0.097607"
                                 z3="-0.046899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.817581"
                                 y3="-0.368261"
                                 z3="-1.300257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.913121"
                                 y3="-1.202948"
                                 z3="0.036194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.640026"
                                 y3="1.191085"
                                 z3="-0.149422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.227541"
                                 y3="-1.582272"
                                 z3="0.159746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.239268"
                                 y3="-0.557715"
                                 z3="0.126544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.882541"
                                 y3="1.466501"
                                 z3="-0.901037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.386517"
                                 y3="-0.158456"
                                 z3="1.734345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.091901"
                                 y3="1.580111"
                                 z3="1.636607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.205661"
                                 y3="1.972721"
                                 z3="0.436847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.566336"
                                 y3="0.960758"
                                 z3="1.841017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.711662"
                                 y3="0.188452"
                                 z3="-0.334465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.900698"
                                 y3="0.44571"
                                 z3="-2.040874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.079705"
                                 y3="-1.336505"
                                 z3="-1.771362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.092998"
                                 y3="-1.937956"
                                 z3="0.034306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.034353"
                                 y3="-1.714364"
                                 z3="0.936395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.497524"
                                 y3="-2.624441"
                                 z3="0.276905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.27487"
                                 y3="-0.15218"
                                 z3="0.201035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.883535"
                                 y3="-1.828311"
                                 z3="0.27558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4568292 0.3210150 0.2898519</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13232 0.85938 0.93993 0.91210 1.03151 1.13966 1.26786 0.23463 0.34861 0.40985 1.13229 0.85951 0.94417 0.89438 1.11788 1.08652 1.25933 0.34696 0.32065 0.45699 1.13240 0.85928 0.96869 0.83090 1.27409 1.09558 1.05613 0.38986 0.23537 0.37948 1.15928 0.83094 0.82849 0.74473 0.95571 0.97794 1.12428 0.14748 0.06883 0.41910 1.15963 0.83047 0.87584 0.71719 1.02259 1.00605 0.93799 0.14809 0.04655 0.31717 1.15907 0.83130 0.82303 0.73720 0.96230 1.00039 1.19302 0.19418 0.18011 0.53462 1.17425 0.81422 0.72593 0.60785 0.87508 0.93517 0.87118 0.08496 0.24941 0.10644 1.17449 0.81405 0.75411 0.54412 0.76384 0.84992 0.90230 -0.01877 0.06284 0.11266 1.17425 0.81422 0.72251 0.62899 0.86883 0.90040 0.90954 0.07570 0.13660 0.20961 1.17442 0.81416 0.74590 0.52445 0.94420 0.76605 0.84839 0.19825 0.02139 0.03904 1.17439 0.81411 0.74806 0.61736 0.71349 0.97657 0.91322 0.04593 0.25966 0.11879 1.17444 0.81416 0.77239 0.43180 0.97965 0.85498 0.74273 0.04264 0.04720 0.19326 1.17447 0.81428 0.79309 0.20810 0.86168 0.86039 0.79508 0.20031 0.08322 0.17072 1.17419 0.81426 0.73921 0.50282 0.89827 0.92199 0.86344 0.01840 0.14664 0.28909 1.17449 0.81421 0.78363 0.27139 0.86492 0.90779 0.75323 0.01568 0.05073 0.17832 0.50468 0.22922 0.51259 0.27763 0.50749 0.23297 0.51094 0.27613 0.50861 0.24379 0.51250 0.26168 0.51619 0.28574 0.51061 0.24355 0.50555 0.22295 0.49216 0.17334 0.51566 0.25448 0.48958 0.17363 0.50136 0.18720</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3069 -4.2379 0.6044</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.4329 -92.8069 -88.7690</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.5749 -4.7938 0.0974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5700 -6.8039 -2.7660 23.5749 -4.7938 0.0974</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-173.1542 -42.7948 -6.1440 -6.8506 -17.8280 -21.5767 8.9221 5.8315 4.5268 3.2301</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3261.0178 -751.5570 -327.1765 350.9355 -124.2339 64.1171 -4.9975 3.3355 -3.3643 -744.5746 -714.2554 -173.9656 19.6017 -13.7841 -20.0178</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.522704"
                                 y3="-0.743889"
                                 z3="-0.918575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.868796"
                                 y3="-1.280206"
                                 z3="0.826599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.095635"
                                 y3="2.290506"
                                 z3="-0.036783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.581166"
                                 y3="0.006666"
                                 z3="-0.133763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.875167"
                                 y3="0.755232"
                                 z3="0.12627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.595338"
                                 y3="-0.789573"
                                 z3="0.308004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.510735"
                                 y3="0.754978"
                                 z3="1.050453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.397895"
                                 z3="-0.288903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="3.008433"
                                 y3="1.069489"
                                 z3="0.810511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.708299"
                                 y3="-0.059379"
                                 z3="0.016332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.379288"
                                 z3="-1.266337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.977293"
                                 y3="-1.310436"
                                 z3="-0.095121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.544526"
                                 y3="1.106886"
                                 z3="-0.011216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.310883"
                                 y3="-1.641121"
                                 z3="0.061934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.248117"
                                 y3="-0.543984"
                                 z3="0.167047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.278886"
                                 z3="-0.963141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="1.396089"
                                 y3="-0.096427"
                                 z3="1.749629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.624975"
                                 z3="1.489552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="3.10086"
                                 y3="2.019216"
                                 z3="0.245278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.528912"
                                 y3="1.208718"
                                 z3="1.773666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.740894"
                                 y3="0.232513"
                                 z3="-0.243243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.912213"
                                 y3="0.484224"
                                 z3="-1.963847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.324305"
                                 y3="-1.26934"
                                 z3="-1.771497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-0.188347"
                                 y3="-2.054492"
                                 z3="-0.220959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.978776"
                                 y3="-1.714004"
                                 z3="0.893849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.627304"
                                 y3="-2.685611"
                                 z3="0.084566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.219154"
                                 y3="0.013431"
                                 z3="0.371744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.970216"
                                 y3="-1.733167"
                                 z3="0.343147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.972779 0.000000 4.103756 6.175839 0.000000 2.367601 4.730802 2.343077 0.000000 4.762387 7.079159 2.355926 2.427016 0.000000 6.239954 8.494188 4.674793 4.116155 2.319146 0.000000 2.474635 3.122904 3.214513 2.517616 4.482215 6.342003 0.000000 1.473467 3.640809 2.716337 1.478770 3.751819 5.592020 1.541442 0.000000 2.912982 2.502308 4.364879 3.860889 5.931584 7.843849 1.549060 2.525324 0.000000 2.473748 1.474011 5.348137 4.292598 6.634584 8.340782 2.561615 2.924003 1.547538 0.000000 1.482921 2.469247 4.974341 3.697521 6.064680 7.686882 2.938160 2.426882 2.533878 1.540487 0.000000 2.692403 4.933057 3.603358 1.375924 2.813880 3.677508 3.430533 2.499121 4.729716 4.851014 4.172221 0.000000 3.695480 5.975298 1.266141 1.467503 1.383173 3.606372 3.253552 2.499764 4.626669 5.380809 4.867529 2.484399 0.000000 4.057439 6.237259 4.116341 2.396960 2.462735 2.450392 4.617708 3.766480 6.016884 6.223708 5.539990 1.382925 2.853804 0.000000 4.896864 7.185227 3.564977 2.739769 1.352300 1.376658 5.011426 4.216481 6.493209 6.974904 6.332089 2.410980 2.378944 1.446778 0.000000 2.129723 4.338006 2.386917 2.092128 3.923770 5.969163 2.180684 1.109594 2.795526 3.297839 2.661482 3.290222 2.589759 4.429186 4.632346 0.000000 2.748554 2.892679 3.885538 2.732641 4.648036 6.201285 1.107647 2.170982 2.200217 2.889983 3.389757 3.241891 3.632596 4.356149 4.926817 3.088750 0.000000 3.419145 4.140819 2.671609 2.780995 4.193122 6.201792 1.103241 2.166407 2.197556 3.518106 3.913189 3.874558 2.993786 4.860557 4.944238 2.480710 1.786860 0.000000 3.388197 3.437127 4.214704 4.213235 6.109395 8.192966 2.185200 2.835769 1.109060 2.177604 2.841031 5.275773 4.741070 6.535950 6.847308 2.653251 3.105682 2.478756 0.000000 3.884032 2.684623 5.082758 4.687852 6.628105 8.493808 2.191336 3.487260 1.103608 2.174505 3.483866 5.490390 5.379214 6.719733 7.182013 3.824911 2.500583 2.584926 1.782163 0.000000 3.430187 2.047787 6.192176 5.327975 7.642916 9.408176 3.518600 3.908213 2.193706 1.104008 2.178565 5.924550 6.350187 7.302821 8.037138 4.085545 3.907359 4.357042 2.474000 2.547509 0.000000 2.128753 3.437274 4.799904 3.972526 6.159204 7.946521 3.335184 2.668649 2.837050 2.202355 1.110045 4.673456 4.905405 5.991795 6.599060 2.419415 4.052862 4.111981 2.696669 3.856710 2.523473 0.000000 2.061393 2.654560 5.934443 4.423016 6.792191 8.202149 3.917946 3.341734 3.498094 2.192667 1.101340 4.616889 5.696539 5.937595 6.890634 3.637390 4.182352 4.944060 3.864183 4.330222 2.568628 1.811576 0.000000 2.265402 4.261139 4.442533 2.100067 3.903090 4.615343 3.520865 2.658764 4.587220 4.384134 3.680327 1.091737 3.446379 2.180840 3.434294 3.571644 3.198073 4.226263 5.256554 5.333393 5.433995 4.369921 3.919102 0.000000 2.519156 0.992391 5.788178 4.085324 6.399605 7.652776 2.876724 3.232427 2.784898 2.009981 2.540007 4.097732 5.407108 5.355173 6.377412 4.111496 2.419465 3.929962 3.791106 3.101456 2.861288 3.605976 2.724186 3.374818 0.000000 4.690325 6.687682 5.207925 3.388614 3.450011 2.741906 5.467537 4.652427 6.810969 6.858689 6.155310 2.155443 3.945203 1.091602 2.231318 5.381523 5.065965 5.802242 7.414384 7.477824 7.931788 6.702992 6.393156 2.537749 5.746920 0.000000 6.905875 9.190823 4.728147 4.665460 2.470790 1.018834 6.804554 6.103654 8.306682 8.934822 8.309097 4.468106 3.852947 3.360293 2.058543 6.349213 6.758112 6.514965 8.559311 8.939953 9.981421 8.473238 8.901105 5.471437 8.394205 3.752997 0.000000 6.687947 8.863805 5.598810 4.745337 3.260122 1.015942 6.978100 6.217578 8.469484 8.844490 8.163208 4.039087 4.463948 2.675745 2.100189 6.689131 6.722124 6.939622 8.901249 9.106934 9.925393 8.507158 8.572394 4.825737 7.968068 2.542293 1.764480 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4622180 0.3211479 0.2884860</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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 6220 LenP2D= 21076.</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= 176 RedAO= T EigKep= 1.74D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28.</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">-739.438589501272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.294885017271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.143704484001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.643629815603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348744798332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.683460220231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039830404628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.748135576682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064675356450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.754972149221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006836572539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.755846365472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000874216251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.755981785027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135419555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.755994831084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013046057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091162227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096331142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091239060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091391588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091459729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091487057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091487888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091487931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.756091487936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-739.756091488</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.368070753062e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.789161653952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282675831399e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 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">-1.20762426e-01 -1.66730005e+00 2.37773833e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008854489 -0.011027129 0.002018797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010180129 -0.023767770 0.014259419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018066037 0.075464491 -0.008098418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004980073 -0.004304661 -0.000805805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006496935 -0.006085942 0.001062254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006434587 0.001900478 -0.003411366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006878742 0.009782864 0.005829696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014929497 -0.003661178 0.000138418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009858233 0.011929317 0.004106244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011312244 0.009589995 -0.010802738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010679965 -0.002647395 -0.009958472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010339783 0.005665089 0.000657512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006947783 -0.070007458 0.007778377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009733139 -0.003246691 0.001081116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804853 0.014370806 0.000542425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589742 -0.002898804 0.008390887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002462467 -0.002940580 -0.003212378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094306 -0.001696879 -0.002812209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639505 0.000032615 -0.001914528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046995 -0.001083425 -0.003756567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009437436 0.002848283 -0.001878626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265370 0.004456647 -0.002609835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007694886 0.005819202 0.000875628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003450625 0.005949067 -0.001219777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007260050 -0.003110895 0.001384351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094220 -0.006621411 0.000658424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774101 0.008524121 0.000042498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002248584 -0.013232756 0.001654673</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075464491</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013286809</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">-739.769096072207</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132286264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036214058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769131195535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001090729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132740285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001544750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132778453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132811308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132812040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132812172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132812200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769132812206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-739.769132812</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.363896117379e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.783262222443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.279973764894e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.792713 -18.762713 -18.722831 -14.061048 -14.029379 -13.985480 -10.015582 -10.001649 -10.000364 -9.968337 -9.962586 -9.961785 -9.920287 -9.909549 -9.909162 -0.976056 -0.951738 -0.929333 -0.892229 -0.871358 -0.807889 -0.737706 -0.723184 -0.693440 -0.626830 -0.605495 -0.592556 -0.577659 -0.528010 -0.517795 -0.495203 -0.481380 -0.465918 -0.456311 -0.439067 -0.423197 -0.417089 -0.408642 -0.401233 -0.390322 -0.381164 -0.372737 -0.349028 -0.346610 -0.336384 -0.322285 -0.315835 -0.304149 -0.291490 -0.281998 -0.244736 -0.220864 -0.217584 -0.213793 -0.205174 -0.200351 -0.068879 -0.027938 0.020661 0.048334 0.054073 0.073218 0.074253 0.084309 0.096583 0.100964 0.102784 0.115067 0.119495 0.126856 0.129453 0.134741 0.146083 0.158641 0.172829 0.176075 0.187076 0.191093 0.196340 0.202173 0.211948 0.217106 0.227525 0.234715 0.249472 0.256928 0.275370 0.276758 0.295202 0.299823 0.309747 0.322193 0.330625 0.338432 0.339798 0.347446 0.357434 0.366555 0.373985 0.381000 0.387963 0.396524 0.404783 0.411511 0.413754 0.425507 0.446998 0.461560 0.478306 0.493275 0.494293 0.517845 0.530593 0.548713 0.556452 0.583931 0.610159 0.625704 0.652750 0.659863 0.677304 0.689576 0.696786 0.755784 0.776960 0.791495 0.807924 0.823108 0.830346 0.843715 0.856149 0.879138 0.892154 0.905524 0.906173 0.931131 0.955548 0.967118 0.987943 0.999872 1.006430 1.016974 1.048649 1.080321 1.096304 1.109891 1.132139 1.138577 1.156630 1.190864 1.214752 1.233461 1.309222 1.349028 1.376813 1.403999 1.471132 1.515672 1.642085 1.709863 1.826884 22.323407 22.419549 22.441216 22.506163 22.523291 22.566631 22.626297 22.654412 22.681371 31.457864 31.491781 31.553484 41.491149 41.549487 41.575984</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1606.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T18:59:35.000+02:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.275860 -0.418700 -0.221782 -0.256764 -0.061567 -0.615220 -0.444495 0.040417 -0.440668 -0.076253 -0.381577 -0.053246 0.038665 -0.368319 0.185614 0.266095 0.209778 0.259540 0.212937 0.247603 0.225816 0.198072 0.245835 0.271498 0.334498 0.229859 0.336786 0.311439</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13239 0.85935 0.94180 0.92924 1.01383 1.11584 1.27923 0.24915 0.35195 0.42762 1.13237 0.85945 0.94715 0.91418 1.11034 1.07224 1.25021 0.34499 0.33068 0.47895 1.13251 0.85920 0.97118 0.86008 1.26818 1.05787 1.05654 0.40612 0.25839 0.40071 1.15923 0.83096 0.82838 0.72630 0.96568 0.98399 1.12673 0.14025 0.05488 0.41581 1.15964 0.83045 0.87715 0.71801 1.00910 1.02235 0.93441 0.12181 0.05875 0.31615 1.15908 0.83131 0.82108 0.74270 0.96155 0.99649 1.19186 0.19409 0.19384 0.53128 1.17426 0.81423 0.72529 0.61489 0.87058 0.93959 0.86421 0.09693 0.23908 0.09857 1.17449 0.81403 0.75310 0.54306 0.75603 0.83667 0.92258 -0.02475 0.05878 0.12280 1.17428 0.81423 0.72332 0.63139 0.86183 0.88695 0.91780 0.08508 0.10765 0.22165 1.17446 0.81415 0.74498 0.53411 0.94421 0.76801 0.82916 0.18988 0.02285 0.04577 1.17443 0.81410 0.74722 0.62962 0.70909 0.96298 0.91155 0.05389 0.25488 0.11565 1.17442 0.81417 0.77215 0.43770 0.97625 0.85729 0.74825 0.04829 0.06466 0.19666 1.17450 0.81431 0.79120 0.21903 0.85768 0.84670 0.79096 0.19690 0.08221 0.18355 1.17422 0.81428 0.73923 0.51137 0.89531 0.91741 0.85657 0.02645 0.13298 0.28561 1.17448 0.81421 0.78338 0.27265 0.86209 0.91307 0.75551 0.00261 0.05359 0.18158 0.50920 0.23273 0.51126 0.27939 0.50817 0.21686 0.51033 0.28440 0.51132 0.24070 0.51690 0.25589 0.51230 0.28825 0.51315 0.23525 0.50866 0.20379 0.48593 0.17453 0.51102 0.25870 0.48511 0.17514 0.49362 0.18926</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.300386 -0.440566 -0.270790 -0.232220 -0.047815 -0.623281 -0.437620 0.043207 -0.424167 -0.067575 -0.373409 -0.089847 0.042958 -0.353443 0.186823 0.258065 0.209352 0.274970 0.205266 0.247979 0.227216 0.199443 0.251600 0.287551 0.339538 0.230285 0.339749 0.317118</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.19011806e-01 -1.69179966e+00 -1.50860439e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8108 -4.3001 -0.3834</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.9238 -93.4787 -89.3132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.1768 -7.9039 -0.4554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6481 -7.9068 -3.7413 23.1768 -7.9039 -0.4554</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-176.5480 -38.0686 -15.4531 -9.4404 -11.7731 -24.5962 3.4908 9.3763 -2.8926 8.7938</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3217.8036 -757.9309 -319.9191 309.4640 -196.3290 44.4534 -29.8595 5.1405 -24.0128 -738.0473 -719.4654 -175.8634 14.4595 -7.4873 -19.4429</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">-739.7691328</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.954E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.599E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6600654,-5.8785001,-2.7815653,17.2314072,-5.8763428,-0.3385561</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3190118 -1.6917997 -0.1508604</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.52270425"
                        y3="-0.743889"
                        z3="-0.91857515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037099 -0.000153530 -0.000078557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000087524 -0.000024946 0.000144218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032987 0.000127362 -0.000008500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000165665 -0.000204916 -0.000025737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016220 -0.000046444 0.000069525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000072836 -0.000086055 0.000149361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018889 -0.000016483 0.000004435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000086806 0.000039802 0.000002901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000056663 0.000192897 0.000142222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012513 0.000018653 -0.000100835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000054591 -0.000032434 0.000032505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010908 0.000263313 0.000006480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000155533 0.000000013 0.000049625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000074392 -0.000163119 0.000147606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000113534 0.000137222 -0.000361792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000047107 0.000004104 0.000045894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017198 -0.000022259 0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004854 0.000004549 -0.000012946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018487 -0.000038028 -0.000013557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020607 -0.000030243 -0.000012302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021695 -0.000017566 -0.000058766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015424 0.000043042 0.000014959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019097 0.000029460 -0.000017855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000030827 -0.000022559 -0.000028913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000073773 -0.000032535 -0.000060965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019111 0.000008529 -0.000016042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012017 0.000039735 -0.000011737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002783 -0.000017566 -0.000005066</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86879575"
                        y3="-1.28020553"
                        z3="0.82659866"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.09563504"
                        y3="2.29050628"
                        z3="-0.03678303"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58116592"
                        y3="0.00666586"
                        z3="-0.13376262"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.87516664"
                        y3="0.75523179"
                        z3="0.12627031"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.59533837"
                        y3="-0.78957295"
                        z3="0.30800425"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51073549"
                        y3="0.75497807"
                        z3="1.05045312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83644902"
                        y3="0.39789532"
                        z3="-0.28890268"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00843314"
                        y3="1.06948857"
                        z3="0.81051076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.70829914"
                        y3="-0.05937914"
                        z3="0.01633222"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91740229"
                        y3="-0.37928754"
                        z3="-1.26633696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97729262"
                        y3="-1.3104355"
                        z3="-0.09512143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.54452569"
                        y3="1.1068864"
                        z3="-0.01121585"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.31088262"
                        y3="-1.64112083"
                        z3="0.06193413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24811746"
                        y3="-0.54398377"
                        z3="0.16704682"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.85778693"
                        y3="1.27888649"
                        z3="-0.96314092"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3960892"
                        y3="-0.09642714"
                        z3="1.7496286"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.99359038"
                        y3="1.62497462"
                        z3="1.48955227"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.10085986"
                        y3="2.01921642"
                        z3="0.24527812"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.52891161"
                        y3="1.20871799"
                        z3="1.77366635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.74089429"
                        y3="0.2325126"
                        z3="-0.24324253"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91221293"
                        y3="0.48422438"
                        z3="-1.96384692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32430515"
                        y3="-1.26933982"
                        z3="-1.77149715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18834698"
                        y3="-2.05449185"
                        z3="-0.22095885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.97877551"
                        y3="-1.71400402"
                        z3="0.89384898"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.62730403"
                        y3="-2.6856115"
                        z3="0.08456636"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.21915414"
                        y3="0.01343066"
                        z3="0.37174378"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97021641"
                        y3="-1.73316688"
                        z3="0.34314736"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190988</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13N3O3)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5227"
                        y3="-0.74389"
                        z3="-0.91858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8688"
                        y3="-1.28021"
                        z3="0.8266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.09564"
                        y3="2.29051"
                        z3="-0.03678"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58117"
                        y3="0.00667"
                        z3="-0.13376"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.87517"
                        y3="0.75523"
                        z3="0.12627"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.59534"
                        y3="-0.78957"
                        z3="0.3080"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51074"
                        y3="0.75498"
                        z3="1.05045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83645"
                        y3="0.3979"
                        z3="-0.2889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00843"
                        y3="1.06949"
                        z3="0.81051"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.7083"
                        y3="-0.05938"
                        z3="0.01633"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9174"
                        y3="-0.37929"
                        z3="-1.26634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97729"
                        y3="-1.31044"
                        z3="-0.09512"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.54453"
                        y3="1.10689"
                        z3="-0.01122"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.31088"
                        y3="-1.64112"
                        z3="0.06193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24812"
                        y3="-0.54398"
                        z3="0.16705"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.85779"
                        y3="1.27889"
                        z3="-0.96314"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.39609"
                        y3="-0.09643"
                        z3="1.74963"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.99359"
                        y3="1.62498"
                        z3="1.48955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.10086"
                        y3="2.01922"
                        z3="0.24528"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.52891"
                        y3="1.20872"
                        z3="1.77367"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.74089"
                        y3="0.23251"
                        z3="-0.24324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91221"
                        y3="0.48422"
                        z3="-1.96385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32431"
                        y3="-1.26934"
                        z3="-1.7715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18835"
                        y3="-2.05449"
                        z3="-0.22096"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.97878"
                        y3="-1.7140"
                        z3="0.89385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.6273"
                        y3="-2.68561"
                        z3="0.08457"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.21915"
                        y3="0.01343"
                        z3="0.37174"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97022"
                        y3="-1.73317"
                        z3="0.34315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</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/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15262.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=000190988-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190988</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000350 0.000118 0.028803 0.009233</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.356689e-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">1027.1297017481</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.522704"
                                 y3="-0.743889"
                                 z3="-0.918575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.868796"
                                 y3="-1.280206"
                                 z3="0.826599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.095635"
                                 y3="2.290506"
                                 z3="-0.036783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.581166"
                                 y3="0.006666"
                                 z3="-0.133763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.875167"
                                 y3="0.755232"
                                 z3="0.12627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.595338"
                                 y3="-0.789573"
                                 z3="0.308004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.510735"
                                 y3="0.754978"
                                 z3="1.050453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.836449"
                                 y3="0.397895"
                                 z3="-0.288903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.008433"
                                 y3="1.069489"
                                 z3="0.810511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.708299"
                                 y3="-0.059379"
                                 z3="0.016332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.917402"
                                 y3="-0.379288"
                                 z3="-1.266337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.977293"
                                 y3="-1.310436"
                                 z3="-0.095121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.544526"
                                 y3="1.106886"
                                 z3="-0.011216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.310883"
                                 y3="-1.641121"
                                 z3="0.061934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.248117"
                                 y3="-0.543984"
                                 z3="0.167047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.857787"
                                 y3="1.278886"
                                 z3="-0.963141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.396089"
                                 y3="-0.096427"
                                 z3="1.749629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.99359"
                                 y3="1.624975"
                                 z3="1.489552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.10086"
                                 y3="2.019216"
                                 z3="0.245278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.528912"
                                 y3="1.208718"
                                 z3="1.773666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.740894"
                                 y3="0.232513"
                                 z3="-0.243243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.912213"
                                 y3="0.484224"
                                 z3="-1.963847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.324305"
                                 y3="-1.26934"
                                 z3="-1.771497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.188347"
                                 y3="-2.054492"
                                 z3="-0.220959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.978776"
                                 y3="-1.714004"
                                 z3="0.893849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.627304"
                                 y3="-2.685611"
                                 z3="0.084566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.219154"
                                 y3="0.013431"
                                 z3="0.371744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.970216"
                                 y3="-1.733167"
                                 z3="0.343147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.972779 0.000000 4.103756 6.175839 0.000000 2.367600 4.730803 2.343077 0.000000 4.762387 7.079160 2.355926 2.427016 0.000000 6.239954 8.494188 4.674793 4.116155 2.319146 0.000000 2.474635 3.122905 3.214513 2.517616 4.482215 6.342003 0.000000 1.473466 3.640810 2.716338 1.478770 3.751820 5.592020 1.541442 0.000000 2.912983 2.502309 4.364878 3.860889 5.931584 7.843848 1.549061 2.525325 0.000000 2.473748 1.474012 5.348136 4.292598 6.634584 8.340782 2.561615 2.924002 1.547539 0.000000 1.482921 2.469248 4.974341 3.697521 6.064680 7.686881 2.938161 2.426882 2.533878 1.540487 0.000000 2.692404 4.933058 3.603358 1.375924 2.813881 3.677507 3.430533 2.499121 4.729717 4.851014 4.172222 0.000000 3.695479 5.975299 1.266141 1.467503 1.383173 3.606371 3.253552 2.499764 4.626669 5.380809 4.867529 2.484399 0.000000 4.057439 6.237259 4.116341 2.396961 2.462735 2.450392 4.617708 3.766480 6.016884 6.223708 5.539990 1.382925 2.853804 0.000000 4.896863 7.185227 3.564977 2.739768 1.352301 1.376658 5.011425 4.216480 6.493209 6.974904 6.332088 2.410980 2.378943 1.446778 0.000000 2.129723 4.338006 2.386917 2.092127 3.923771 5.969163 2.180684 1.109593 2.795526 3.297839 2.661481 3.290223 2.589759 4.429186 4.632346 0.000000 2.748554 2.892680 3.885538 2.732642 4.648037 6.201285 1.107647 2.170982 2.200217 2.889984 3.389757 3.241892 3.632596 4.356149 4.926817 3.088750 0.000000 3.419145 4.140820 2.671608 2.780995 4.193122 6.201791 1.103241 2.166407 2.197556 3.518106 3.913189 3.874559 2.993786 4.860557 4.944237 2.480710 1.786860 0.000000 3.388197 3.437127 4.214704 4.213235 6.109396 8.192966 2.185201 2.835769 1.109059 2.177603 2.841031 5.275773 4.741070 6.535950 6.847308 2.653251 3.105682 2.478756 0.000000 3.884032 2.684623 5.082758 4.687852 6.628106 8.493808 2.191336 3.487260 1.103608 2.174505 3.483866 5.490390 5.379214 6.719733 7.182013 3.824911 2.500583 2.584927 1.782163 0.000000 3.430187 2.047788 6.192175 5.327975 7.642916 9.408175 3.518600 3.908213 2.193706 1.104007 2.178565 5.924550 6.350187 7.302821 8.037138 4.085544 3.907360 4.357042 2.473999 2.547508 0.000000 2.128753 3.437274 4.799904 3.972526 6.159205 7.946520 3.335184 2.668649 2.837051 2.202355 1.110045 4.673457 4.905405 5.991795 6.599060 2.419414 4.052862 4.111981 2.696669 3.856710 2.523472 0.000000 2.061393 2.654560 5.934442 4.423016 6.792191 8.202149 3.917946 3.341734 3.498094 2.192667 1.101340 4.616890 5.696539 5.937595 6.890633 3.637390 4.182352 4.944060 3.864183 4.330221 2.568627 1.811575 0.000000 2.265401 4.261139 4.442533 2.100067 3.903091 4.615343 3.520865 2.658764 4.587220 4.384134 3.680326 1.091737 3.446378 2.180840 3.434294 3.571644 3.198073 4.226263 5.256554 5.333393 5.433995 4.369921 3.919101 0.000000 2.519157 0.992390 5.788178 4.085325 6.399606 7.652777 2.876724 3.232427 2.784898 2.009981 2.540007 4.097732 5.407109 5.355174 6.377412 4.111496 2.419465 3.929963 3.791105 3.101456 2.861288 3.605976 2.724185 3.374818 0.000000 4.690324 6.687682 5.207924 3.388614 3.450011 2.741905 5.467537 4.652427 6.810969 6.858689 6.155309 2.155442 3.945202 1.091601 2.231318 5.381523 5.065965 5.802242 7.414384 7.477824 7.931787 6.702992 6.393156 2.537749 5.746920 0.000000 6.905875 9.190823 4.728147 4.665460 2.470790 1.018835 6.804553 6.103654 8.306682 8.934822 8.309096 4.468106 3.852946 3.360292 2.058543 6.349213 6.758112 6.514964 8.559311 8.939953 9.981421 8.473238 8.901105 5.471437 8.394205 3.752997 0.000000 6.687946 8.863805 5.598810 4.745337 3.260122 1.015942 6.978100 6.217578 8.469483 8.844490 8.163207 4.039086 4.463947 2.675744 2.100189 6.689131 6.722124 6.939621 8.901248 9.106934 9.925392 8.507158 8.572394 4.825737 7.968068 2.542292 1.764481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13N3O3</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="-1.402137"
                                 y3="-0.836509"
                                 z3="0.875051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.726468"
                                 y3="-1.231375"
                                 z3="-0.935744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.151469"
                                 y3="2.332336"
                                 z3="0.347483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.688255"
                                 y3="0.040754"
                                 z3="0.192261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.966064"
                                 y3="0.863209"
                                 z3="0.032365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.721625"
                                 y3="-0.614661"
                                 z3="-0.302807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.413883"
                                 y3="0.86725"
                                 z3="-0.919632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.738622"
                                 y3="0.381669"
                                 z3="0.378165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.919526"
                                 y3="1.120953"
                                 z3="-0.658358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.597789"
                                 y3="-0.102553"
                                 z3="0.003357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.806495"
                                 y3="-0.542477"
                                 z3="1.24972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.114244"
                                 y3="-1.255363"
                                 z3="0.013988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.627123"
                                 y3="1.168615"
                                 z3="0.197087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.45576"
                                 y3="-1.537739"
                                 z3="-0.167889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.368488"
                                 y3="-0.415408"
                                 z3="-0.146266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.783346"
                                 y3="1.183538"
                                 z3="1.143803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.276416"
                                 y3="0.099537"
                                 z3="-1.706144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.914274"
                                 y3="1.79091"
                                 z3="-1.257838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.036311"
                                 y3="2.001418"
                                 z3="0.005838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.43804"
                                 y3="1.352532"
                                 z3="-1.604648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.638044"
                                 y3="0.136728"
                                 z3="0.285223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.824425"
                                 y3="0.240074"
                                 z3="2.036798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.19578"
                                 y3="-1.490829"
                                 z3="1.652256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.341677"
                                 y3="-2.025789"
                                 z3="0.05239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.826536"
                                 y3="-1.6357"
                                 z3="-1.042898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.795819"
                                 y3="-2.566408"
                                 z3="-0.301281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.327453"
                                 y3="0.203987"
                                 z3="-0.274337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.11791"
                                 y3="-1.540416"
                                 z3="-0.437249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11459999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4622179 0.3211479 0.2884860</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= 6786 NPrTT= 34807 LenC2= 6220 LenP2D= 21076.</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= 176 RedAO= T EigKep= 1.74D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28.</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">-739.454165627243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.247101891885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.207063735358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.651706534663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404604642777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.683674584317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031968049655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.747428961505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063754377188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.766575134101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019146172596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.768880743413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002305609312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769069920438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189177026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769093294791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023374352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769095504256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002209466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769086833556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008670700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769086821748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769086913505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769087120588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769087135288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769087135994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769087136111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.769087136110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-739.769087136</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">7.363898580664e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.783262589985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.279973943034e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   402653184 MDV=   281225571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225571 LenY=   281194154</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=  15576 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652724 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=124094538.</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= 15576 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 3.11D+02 8.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 9.47D+01 1.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.16D-01 6.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.42D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.05D-08 1.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.58D-12 2.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 6.31D-16 2.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 403 with 87 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 129.09 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">181.719 -14.548 125.694 -9.171 4.604 79.850</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.138 -43.978 267.610 -22.756 21.044 127.387</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">PT1321.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T19:05:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.79273 -18.76271 -18.72282 -14.06105 -14.02938 -13.98547 -10.01557 -10.00165 -10.00035 -9.96833 -9.96259 -9.96180 -9.92028 -9.90954 -9.90915 -0.97606 -0.95174 -0.92933 -0.89222 -0.87136 -0.80788 -0.73770 -0.72318 -0.69344 -0.62683 -0.60549 -0.59256 -0.57766 -0.52801 -0.51779 -0.49521 -0.48138 -0.46592 -0.45631 -0.43907 -0.42319 -0.41709 -0.40864 -0.40123 -0.39032 -0.38116 -0.37274 -0.34902 -0.34661 -0.33638 -0.32228 -0.31583 -0.30415 -0.29149 -0.28200 -0.24474 -0.22086 -0.21758 -0.21379 -0.20517 -0.20035</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.06888 -0.02793 0.02066 0.04833 0.05408 0.07323 0.07426 0.08430 0.09658 0.10097 0.10278 0.11507 0.11950 0.12687 0.12945 0.13474 0.14609 0.15865 0.17283 0.17608 0.18708 0.19109 0.19634 0.20218 0.21195 0.21711 0.22753 0.23479 0.24947 0.25696 0.27537 0.27678 0.29521 0.29983 0.30975 0.32223 0.33063 0.33846 0.33980 0.34749 0.35746 0.36656 0.37399 0.38100 0.38797 0.39652 0.40481 0.41152 0.41379 0.42553 0.44700 0.46156 0.47832 0.49329 0.49431 0.51783 0.53060 0.54870 0.55646 0.58392 0.61016 0.62571 0.65277 0.65988 0.67729 0.68958 0.69676 0.75579 0.77696 0.79151 0.80793 0.82311 0.83035 0.84371 0.85615 0.87914 0.89216 0.90552 0.90617 0.93114 0.95555 0.96714 0.98794 0.99987 1.00643 1.01697 1.04864 1.08032 1.09631 1.10989 1.13214 1.13859 1.15663 1.19086 1.21476 1.23347 1.30923 1.34904 1.37682 1.40400 1.47118 1.51569 1.64207 1.70988 1.82689 22.32342 22.41955 22.44122 22.50617 22.52330 22.56663 22.62630 22.65442 22.68138 31.45787 31.49178 31.55349 41.49115 41.54948 41.57599</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.300292 -0.440589 -0.270836 -0.232273 -0.047909 -0.623263 -0.437364 0.043042 -0.423959 -0.067564 -0.373691 -0.089703 0.043114 -0.353486 0.186867 0.258055 0.209261 0.274901 0.205189 0.247891 0.227240 0.199539 0.251670 0.287492 0.339551 0.230252 0.339750 0.317113</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.300292 -0.101037 -0.270836 -0.232273 -0.047909 0.033599 0.046799 0.301097 0.029122 0.159676 0.077518 0.197789 0.043114 -0.123234 0.186867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.56297454e-01 -1.69086136e+00 -3.11160442e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81719493e+02 -1.45480344e+01 1.25693957e+02 -9.17052362e+00 4.60434456e+00 7.98504176e+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">-17.0870 -10.6784 -0.0001 -0.0001 0.0002 6.1071 38.1649 52.2386 73.1734</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">38.0901 52.1070 73.1378 131.9193 145.3183 203.4226 205.9255 238.6149 275.6123 343.3127 352.8587 365.1026 383.8149 401.6517 425.0300 430.2933 474.3990 489.3719 533.0999 566.0004 567.6556 591.4229 691.9993 694.6242 733.1768 745.5379 770.5238 784.5240 814.6631 824.2583 874.1450 903.7886 919.4138 937.6043 952.2969 989.6280 1005.4627 1022.2859 1044.9872 1071.2133 1098.8797 1101.0069 1170.8889 1180.3932 1193.1684 1199.1336 1209.8638 1260.2279 1290.1748 1300.0770 1306.7630 1323.2540 1338.7225 1347.4195 1357.5916 1367.2406 1388.9890 1447.3853 1455.0520 1462.1131 1475.3634 1506.5744 1590.1817 1628.8915 1642.8307 2972.3968 2986.4862 2989.4797 3001.6815 3055.2395 3069.9481 3078.2240 3100.5846 3173.2544 3196.3355 3540.4017 3542.7201 3700.8055</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.5795 5.3373 4.7653 5.2357 4.9259 3.8757 4.2906 5.4102 4.3515 3.1285 2.7094 1.4665 2.3004 2.2011 1.2687 2.5921 2.5437 5.3474 5.2158 3.1872 1.5817 5.5784 3.0028 2.8087 6.8644 5.7977 1.9114 4.1234 2.2348 3.2930 2.3423 3.0595 3.3243 3.3788 1.3490 2.2131 2.9652 2.2040 2.2545 1.9591 1.6109 2.2290 1.3250 2.1957 1.3650 1.3370 3.0657 1.5254 1.5866 1.5613 1.2774 1.4158 1.5009 1.6973 1.3785 1.1697 1.6732 1.0848 1.0892 1.0968 4.6035 4.6402 2.3084 2.0730 8.2180 1.0665 1.0788 1.0663 1.0683 1.0871 1.0965 1.1005 1.0983 1.0891 1.0999 1.0654 1.0452 1.1045</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0039 0.0085 0.0150 0.0537 0.0613 0.0945 0.1072 0.1815 0.1948 0.2173 0.1988 0.1152 0.1997 0.2092 0.1350 0.2828 0.3373 0.7545 0.8733 0.6016 0.3003 1.1496 0.8472 0.7985 2.1740 1.8986 0.6686 1.4953 0.8739 1.3181 1.0545 1.4724 1.6557 1.7501 0.7208 1.2770 1.7662 1.3571 1.4505 1.3245 1.1461 1.5920 1.0703 1.8025 1.1449 1.1327 2.6440 1.4273 1.5560 1.5548 1.2852 1.4606 1.5849 1.8156 1.4969 1.2883 1.9019 1.3390 1.3587 1.3815 5.9039 6.2054 3.4392 3.2407 13.0678 5.5517 5.6690 5.6144 5.6710 5.9790 6.0884 6.1438 6.2211 6.4612 6.6205 7.8677 7.7292 8.9128</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">7.1569 2.5025 6.0845 5.8580 3.5884 2.5055 4.1504 2.5958 20.8336 8.2016 15.0050 47.3597 40.2713 4.3642 105.9978 53.4446 3.3401 22.5577 1.5353 41.8088 97.2777 10.8999 0.6346 1.6089 3.1196 6.5166 78.8965 13.4610 15.3087 7.0763 1.4982 35.4364 33.3400 57.8204 0.5918 45.5452 99.7860 7.9218 21.3187 34.2862 40.3154 19.5945 23.7663 36.3948 67.8478 21.8456 14.6757 37.4372 71.9117 0.2497 16.0558 4.4766 22.4918 59.5139 3.7733 30.0078 26.4128 10.8009 12.1307 15.5631 164.9611 102.4693 141.7789 265.8385 738.2705 44.1483 2.2609 25.1526 32.9527 48.7097 21.2261 11.7894 19.2343 1.2379 5.2767 2.2986 108.8830 38.0646</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.01 0.08 0.05 -0.02 -0.12 0.15 0.05 0.01 0.19 0.00 0.03 -0.06 0.03 -0.02 0.14 0.00 -0.03 0.06 -0.02 -0.09 -0.12 0.00 0.04 -0.08 -0.02 -0.08 -0.14 0.00 -0.01 0.01 0.02 0.13 0.05 -0.04 0.05 -0.21 0.03 0.01 0.10 -0.04 0.03 -0.20 0.00 -0.01 0.00 0.01 0.11 -0.16 -0.02 -0.17 -0.04 -0.03 -0.12 -0.22 -0.02 -0.01 -0.24 -0.03 -0.20 -0.16 0.00 0.02 0.01 0.04 0.22 -0.04 0.02 0.18 0.16 -0.06 0.06 -0.33 -0.03 -0.16 0.21 -0.07 0.03 -0.32 0.02 -0.06 0.20 -0.02 -0.03 -0.04 0.04 -0.08 -0.13 -0.21 0.10 0.09 -0.04 -0.02 -0.15 0.02 -0.03 -0.14 0.02 0.01 0.05 0.08 0.03 0.28 -0.06 0.00 -0.04 0.01 -0.06 -0.10 -0.03 0.04 0.11 -0.03 0.05 0.13 0.08 -0.07 0.02 0.05 -0.02 -0.14 0.00 -0.01 -0.09 0.07 0.01 -0.04 0.05 0.02 0.09 0.03 -0.09 -0.06 -0.15 0.01 -0.07 -0.06 -0.01 -0.05 0.07 0.02 0.15 -0.11 0.09 0.16 0.02 0.10 0.26 0.18 -0.12 0.08 0.09 -0.08 -0.01 0.06 -0.03 -0.21 -0.24 0.08 -0.07 0.09 0.02 -0.04 0.07 0.04 0.38 0.11 0.04 0.33 0.03 0.06 0.03 0.26 -0.09 -0.05 0.06 0.05 -0.13 -0.03 0.07 -0.06 0.01 -0.04 0.01 -0.03 -0.13 0.16 -0.08 0.15 0.09 -0.01 0.09 0.03 -0.10 0.01 0.11 0.02 -0.11 0.01 0.01 -0.05 0.02 -0.08 0.05 -0.10 0.01 0.03 -0.07 -0.09 0.00 -0.09 -0.04 -0.05 0.02 0.03 0.05 0.08 -0.03 0.25 0.01 -0.15 0.22 0.18 -0.19 -0.06 0.18 -0.11 0.04 0.12 -0.04 -0.27 -0.05 -0.06 -0.06 0.03 0.09 -0.09 0.02 -0.12 0.08 -0.14 0.32 0.02 0.04 -0.14 -0.01 -0.13 0.01 -0.17 0.23 -0.07 -0.15 0.19 -0.08 -0.04 0.13 0.19 0.08 -0.01 -0.17 -0.08 -0.15 -0.02 -0.12 0.08 -0.07 0.01 0.04 0.01 0.11 0.07 0.08 -0.09 0.04 0.00 -0.10 0.08 0.12 0.07 0.00 0.04 0.11 -0.02 -0.07 0.12 0.06 0.02 -0.08 -0.09 -0.09 -0.06 -0.02 0.03 0.00 -0.20 -0.01 0.04 -0.03 0.02 -0.07 0.05 0.01 -0.13 0.07 0.20 -0.16 0.03 0.18 0.08 0.00 0.15 0.11 -0.01 0.01 0.10 -0.14 -0.03 0.17 0.00 -0.18 0.18 0.10 0.05 -0.12 -0.15 0.18 -0.01 0.27 0.07 0.04 -0.36 -0.04 0.15 0.19 0.07 0.14 0.04 -0.04 -0.03 -0.15 0.24 0.00 0.08 -0.07 -0.08 0.17 -0.03 -0.06 -0.18 -0.05 0.00 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                        y3="-1.641121"
                        z3="0.061934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.248117"
                        y3="-0.543984"
                        z3="0.167047"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.857787"
                        y3="1.278886"
                        z3="-0.963141"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.396089"
                        y3="-0.096427"
                        z3="1.749629"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.99359"
                        y3="1.624975"
                        z3="1.489552"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.10086"
                        y3="2.019216"
                        z3="0.245278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.528912"
                        y3="1.208718"
                        z3="1.773666"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.740894"
                        y3="0.232513"
                        z3="-0.243243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.912213"
                        y3="0.484224"
                        z3="-1.963847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.324305"
                        y3="-1.26934"
                        z3="-1.771497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.188347"
                        y3="-2.054492"
                        z3="-0.220959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.978776"
                        y3="-1.714004"
                        z3="0.893849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.627304"
                        y3="-2.685611"
                        z3="0.084566"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.219154"
                        y3="0.013431"
                        z3="0.371744"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.970216"
                        y3="-1.733167"
                        z3="0.343147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11459999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(13)5-15-8/h3-4,6,8,13H,1-2,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,14,12,11,10,15,8,13,6,5,4,2,3,1/CRV:3.3,4.3,7.3,9.3,11.2,14.1/rA:28OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s2s9;s1s10;s4;s3s4s5;s12;s5s6s14;s8;s7;s7;s9;s9;s10;s11;s11;s12;s2;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
