<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</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="-1.89655"
                        y3="1.06416"
                        z3="0.2405"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.31227"
                        y3="-1.64424"
                        z3="-1.52399"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.14013"
                        y3="-0.26024"
                        z3="1.17568"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.15832"
                        y3="0.12359"
                        z3="-0.43694"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.13164"
                        y3="-1.18958"
                        z3="0.03454"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.28432"
                        y3="-1.56202"
                        z3="0.44739"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.01405"
                        y3="1.83133"
                        z3="-0.58515"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.1386"
                        y3="0.93539"
                        z3="0.24858"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.38075"
                        y3="-1.26276"
                        z3="1.08791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.16544"
                        y3="-0.2384"
                        z3="-1.31391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.03636"
                        y3="0.8953"
                        z3="-0.88994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.83386"
                        y3="0.15646"
                        z3="-1.97485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96426"
                        y3="0.07065"
                        z3="0.19461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.15413"
                        y3="0.73678"
                        z3="0.89016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.46372"
                        y3="0.61634"
                        z3="-0.27762"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.19436"
                        y3="-0.49244"
                        z3="0.28999"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.58042"
                        y3="-0.29351"
                        z3="0.55252"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.34336"
                        y3="1.90985"
                        z3="-0.29235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.04134"
                        y3="0.28234"
                        z3="-1.75117"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.69546"
                        y3="1.9297"
                        z3="-1.15051"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.32183"
                        y3="-0.76617"
                        z3="-2.33609"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9810"
                        y3="0.78554"
                        z3="-2.86817"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.60504"
                        y3="-0.83416"
                        z3="0.73596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.69078"
                        y3="1.45386"
                        z3="0.24024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.83697"
                        y3="1.25675"
                        z3="1.81298"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.16349"
                        y3="-1.95762"
                        z3="-1.14495"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.86167"
                        y3="-0.81119"
                        z3="1.93799"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84422"
                        y3="2.86951"
                        z3="-0.51532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.00354"
                        y3="-2.16886"
                        z3="1.32177"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.35968"
                        y3="-1.08744"
                        z3="1.26055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C9H12N6O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1346999999999</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/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9246.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=000287000.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000287000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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="32">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 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 13 10 26 14 27 5 11 15 6 16 15 18 17 18 17 29 30 12 13 19 12 20 21 22 14 23 24 25 16 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4305 1.4592 1.429 0.9831 1.431 0.9809 1.3955 1.4927 1.4044 1.2798 1.4131 1.3688 1.3634 1.3835 1.3691 1.3662 1.009 1.0094 1.5381 1.5529 1.1089 1.5359 1.1199 1.1153 1.1025 1.5308 1.1139 1.1066 1.1057 1.4441 1.4247 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 10 14 5 5 11 4 5 15 17 17 17 29 2 2 2 12 12 13 1 1 1 4 4 12 10 10 10 11 11 21 1 1 1 10 10 14 3 3 3 13 13 24 4 4 7 6 6 15 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 3 4 4 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 26 27 11 15 15 6 16 18 18 29 30 30 12 13 19 13 19 19 4 12 20 12 20 20 11 21 22 21 22 22 10 14 23 14 23 23 13 24 25 24 25 25 7 16 16 15 17 17 9 16 16 8 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.5589 110.2363 110.5358 125.0113 108.0359 126.6552 111.4458 108.895 113.2568 118.9892 120.5918 120.7915 118.6164 106.1603 110.6038 108.8357 104.7246 113.1936 113.0747 107.6069 107.6236 104.9451 112.4116 107.7293 115.9791 105.6328 108.9206 112.2793 112.8527 111.5421 105.7155 105.1203 104.9624 107.5665 115.2952 110.623 112.5391 108.8475 103.5628 111.0244 113.0833 111.1559 108.9379 131.2747 104.2106 124.5004 107.4029 135.3735 117.2235 118.6785 118.4284 122.893 127.6001 116.6479 115.7521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">13 13 13 11 11 11 26 26 26 27 27 27 11 15 5 5 5 15 15 15 5 5 11 11 4 5 5 18 18 15 15 18 18 17 17 29 29 30 30 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 1 1 1 4 4 4 20 20 20 1 1 1 10 10 10 23 23 23 4 4 7 7 6 6 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">11 11 11 13 13 13 10 10 10 14 14 14 5 5 11 11 11 11 11 11 15 15 15 15 6 16 16 15 15 18 18 17 17 18 18 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">4 12 20 10 14 23 12 13 19 13 24 25 6 6 1 12 20 1 12 20 7 16 7 16 16 15 17 4 16 8 28 9 16 7 28 8 16 8 16 11 21 22 11 21 22 11 21 22 1 14 23 1 14 23 1 14 23 10 21 22 10 21 22 10 21 22 3 24 25 3 24 25 3 24 25 6 17 6 17 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-99.0915 22.2748 146.3652 -28.3527 -150.3817 89.567 -178.3558 68.5868 -56.2088 75.2739 -164.1612 -47.3928 -175.0426 -0.9669 64.1038 -54.2212 176.7797 -108.8693 132.8057 3.8067 179.6072 0.9703 -6.4416 174.9215 0.5071 0.1303 -179.7552 -178.8809 -0.4843 0.2215 -179.7912 179.7847 -0.0923 0.0593 -179.9281 179.9051 -0.2238 0.1013 179.9724 -126.9072 -5.4251 111.3103 -9.8439 111.6383 -131.6263 113.7619 -124.756 -8.0206 136.7196 -108.2245 20.888 22.7506 137.8065 -93.081 -100.9315 14.1244 143.2369 -6.7638 -125.6665 115.4928 111.5513 -7.3513 -126.192 -123.8806 117.2167 -1.6239 -166.4595 79.031 -43.8719 78.3941 -36.1154 -159.0183 -49.7703 -164.2798 72.8173 -0.6862 179.2234 -179.4432 0.4664 179.7309 -0.1405 -0.1462 179.9823</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7735 LenP2D= 25513.</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= 204 RedAO= T EigKep= 1.71D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 12 out of a maximum of 180</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="84">0.00154 0.00382 0.00415 0.00545 0.00686 0.01084 0.01311 0.01656 0.01690 0.01872 0.01972 0.02123 0.02138 0.02138 0.02338 0.02798 0.03503 0.03994 0.04316 0.04660 0.04841 0.05025 0.05219 0.05418 0.05776 0.05901 0.06074 0.06084 0.06876 0.07995 0.08225 0.08607 0.11498 0.12232 0.13762 0.15124 0.15623 0.15932 0.16000 0.16004 0.16508 0.16766 0.19859 0.20906 0.22627 0.23484 0.24324 0.24875 0.24994 0.25013 0.25333 0.26142 0.27752 0.28648 0.30301 0.31615 0.31758 0.32085 0.32309 0.32675 0.32933 0.32990 0.33062 0.33148 0.33503 0.34704 0.35396 0.38851 0.40350 0.40705 0.41010 0.42412 0.44862 0.46079 0.46181 0.46496 0.48524 0.50033 0.50633 0.50856 0.50988 0.51664 0.51777 0.61323</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27499572D-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">0.00118974 0.00000134 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000118 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 R30 R31 R32 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 A52 A53 A54 A55 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 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.80158 2.80272 2.74974 1.88217 2.80564 1.87097 2.70173 2.77679 2.61167 2.54058 2.64822 2.58268 2.58238 2.59525 2.59148 2.57967 1.92399 1.92501 2.91450 2.92513 2.10198 2.93706 2.08328 2.08289 2.07960 2.89044 2.10040 2.08214 2.09066 2.68579 2.70285 2.06737 1.85873 1.84939 1.90493 2.11826 1.91906 2.24053 1.88065 1.88532 1.94527 2.06767 2.10189 2.07234 2.10895 1.93019 1.98579 1.93837 1.78193 1.93144 1.89032 1.91991 1.86922 1.85719 1.97021 1.84258 2.00144 1.81450 1.88884 1.97235 1.93250 1.94882 1.90494 1.79928 1.90500 1.92358 1.98463 1.90438 1.94180 1.89026 1.84165 1.94289 1.92982 1.95344 1.90273 2.26028 1.82085 2.20195 1.91883 2.32320 2.04115 2.07654 2.06665 2.14000 2.24369 2.02500 2.01450 -1.83940 0.30774 2.45600 -0.64448 -2.75953 1.38620 3.01556 1.02213 -1.11611 1.44056 -2.77580 -0.71411 -3.04796 -0.00838 1.24846 -0.83819 -3.03760 -1.77073 2.42580 0.22639 3.13737 0.01101 -0.11536 3.04147 0.00183 0.00513 -3.13402 -3.12671 -0.00340 0.00172 -3.14075 3.13902 -0.00171 0.00074 -3.13997 3.14048 -0.00201 0.00061 3.14131 -2.64653 -0.59125 1.52045 -0.52771 1.52757 -2.64392 1.48113 -2.74678 -0.63508 2.80415 -1.41900 0.75985 0.72415 2.78418 -1.32015 -1.31458 0.74545 2.92430 0.15224 -1.87259 2.28410 2.26790 0.24307 -1.88342 -1.90397 2.35438 0.22789 3.03304 1.02312 -1.10185 1.03499 -0.97493 -3.09990 -1.12367 -3.13358 1.02463 -0.00996 3.12963 -3.13699 0.00260 3.13923 -0.00147 0.00022 -3.14047</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">-0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00010 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00004 0.00006 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00007 -0.00004 0.00006 0.00004 0.00003 -0.00004 -0.00002 0.00006 0.00000 -0.00006 -0.00009 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00002 0.00009 -0.00001 -0.00003 0.00003 -0.00009 -0.00001 0.00001 0.00000 0.00010 0.00000 0.00001 -0.00004 0.00007 0.00010 0.00007 -0.00004 -0.00001 0.00006 0.00000 0.00004 -0.00002 0.00001 0.00006 -0.00007 -0.00005 0.00002 0.00011 0.00000 -0.00001 -0.00009 0.00001 -0.00001 -0.00012 -0.00004 0.00003 0.00012 -0.00006 -0.00005 0.00008 0.00000 0.00010 -0.00008 -0.00010 -0.00012 0.00016 -0.00005 -0.00001 0.00011 0.00016 -0.00004 -0.00002 -0.00006 0.00000 -0.00004 0.00008 -0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00055 0.00050 0.00057 -0.00044 -0.00027 -0.00043 -0.00031 -0.00029 -0.00028 0.00061 0.00059 0.00052 0.00010 0.00031 0.00043 0.00046 0.00031 0.00017 0.00020 0.00005 -0.00002 -0.00007 0.00022 0.00017 -0.00042 0.00039 0.00017 -0.00005 0.00002 0.00006 -0.00017 0.00017 0.00004 -0.00009 0.00014 -0.00006 0.00008 -0.00006 0.00008 0.00009 0.00004 -0.00004 0.00009 0.00004 -0.00004 -0.00001 -0.00006 -0.00014 0.00016 -0.00007 0.00003 0.00021 -0.00002 0.00008 0.00025 0.00002 0.00013 -0.00036 -0.00027 -0.00024 -0.00037 -0.00029 -0.00026 -0.00027 -0.00018 -0.00015 -0.00089 -0.00090 -0.00081 -0.00066 -0.00067 -0.00058 -0.00070 -0.00071 -0.00062 -0.00018 -0.00001 -0.00023 -0.00006 0.00026 0.00012 0.00003 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">-0.00010 -0.00011 0.00007 0.00003 -0.00003 -0.00009 0.00004 0.00010 -0.00002 -0.00014 -0.00009 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00014 0.00010 -0.00004 0.00012 -0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00003 0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00021 0.00011 0.00004 0.00008 -0.00011 -0.00012 0.00015 0.00007 -0.00003 0.00002 0.00009 -0.00011 -0.00010 0.00007 -0.00009 0.00007 0.00004 0.00002 0.00013 -0.00007 -0.00006 -0.00003 -0.00010 0.00014 0.00008 -0.00001 -0.00002 0.00005 -0.00004 -0.00005 -0.00011 -0.00025 0.00010 0.00005 -0.00001 0.00019 0.00007 0.00018 -0.00001 -0.00011 -0.00008 -0.00004 0.00013 -0.00007 -0.00007 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00132 0.00132 0.00141 -0.00076 -0.00064 -0.00078 0.00010 0.00003 0.00002 0.00356 0.00356 0.00362 -0.00041 -0.00030 -0.00003 0.00000 -0.00009 -0.00018 -0.00016 -0.00024 0.00013 0.00055 0.00027 0.00069 -0.00010 0.00045 -0.00015 0.00072 0.00022 -0.00085 0.00121 -0.00027 -0.00028 0.00091 -0.00113 0.00014 0.00014 0.00007 0.00007 0.00079 0.00088 0.00080 0.00087 0.00096 0.00088 0.00095 0.00104 0.00096 -0.00017 -0.00051 -0.00023 -0.00013 -0.00047 -0.00019 -0.00022 -0.00056 -0.00028 -0.00133 -0.00138 -0.00132 -0.00123 -0.00129 -0.00123 -0.00129 -0.00134 -0.00128 -0.00007 -0.00026 -0.00008 0.00020 0.00000 0.00018 0.00002 -0.00018 0.00000 -0.00061 -0.00012 -0.00021 0.00028 0.00039 0.00039 -0.00024 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">-0.00017 -0.00015 0.00013 0.00006 0.00000 -0.00013 0.00002 0.00015 -0.00002 -0.00020 -0.00018 -0.00005 -0.00008 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00020 0.00010 -0.00006 0.00020 -0.00006 -0.00003 0.00003 -0.00014 -0.00006 0.00004 0.00002 0.00015 -0.00001 0.00001 -0.00006 -0.00014 0.00021 0.00012 0.00004 -0.00013 -0.00006 0.00015 0.00011 -0.00005 0.00003 0.00016 -0.00019 -0.00016 0.00010 0.00002 0.00007 0.00004 -0.00006 0.00014 -0.00009 -0.00018 -0.00007 -0.00007 0.00026 0.00001 -0.00006 0.00006 0.00006 0.00006 -0.00013 -0.00021 -0.00037 0.00026 0.00000 -0.00001 0.00030 0.00023 0.00014 -0.00003 -0.00017 -0.00009 -0.00007 0.00021 -0.00009 -0.00013 -0.00005 0.00005 0.00000 0.00005 0.00005 -0.00010 0.00001 -0.00002 0.00001 0.00187 0.00182 0.00198 -0.00120 -0.00091 -0.00121 -0.00021 -0.00026 -0.00026 0.00416 0.00416 0.00413 -0.00031 0.00002 0.00040 0.00046 0.00022 -0.00001 0.00005 -0.00019 0.00010 0.00048 0.00048 0.00086 -0.00052 0.00084 0.00002 0.00068 0.00023 -0.00079 0.00104 -0.00010 -0.00024 0.00082 -0.00099 0.00007 0.00021 0.00001 0.00015 0.00088 0.00092 0.00076 0.00096 0.00100 0.00084 0.00094 0.00098 0.00082 -0.00001 -0.00058 -0.00020 0.00008 -0.00049 -0.00010 0.00003 -0.00054 -0.00015 -0.00168 -0.00165 -0.00156 -0.00161 -0.00158 -0.00149 -0.00156 -0.00152 -0.00144 -0.00095 -0.00116 -0.00089 -0.00046 -0.00067 -0.00040 -0.00068 -0.00089 -0.00062 -0.00080 -0.00013 -0.00045 0.00022 0.00065 0.00051 -0.00022 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.80141 2.80257 2.74987 1.88223 2.80564 1.87084 2.70175 2.77695 2.61165 2.54038 2.64805 2.58262 2.58229 2.59523 2.59146 2.57968 1.92401 1.92501 2.91470 2.92523 2.10192 2.93726 2.08322 2.08286 2.07963 2.89030 2.10033 2.08218 2.09068 2.68595 2.70283 2.06738 1.85867 1.84925 1.90514 2.11838 1.91910 2.24041 1.88058 1.88547 1.94538 2.06762 2.10192 2.07249 2.10876 1.93004 1.98588 1.93839 1.78200 1.93148 1.89026 1.92005 1.86913 1.85702 1.97014 1.84251 2.00170 1.81451 1.88878 1.97241 1.93255 1.94888 1.90481 1.79907 1.90463 1.92384 1.98464 1.90437 1.94210 1.89049 1.84179 1.94285 1.92965 1.95335 1.90266 2.26049 1.82076 2.20182 1.91879 2.32325 2.04115 2.07658 2.06670 2.13991 2.24370 2.02498 2.01451 -1.83753 0.30955 2.45797 -0.64568 -2.76044 1.38499 3.01535 1.02187 -1.11637 1.44472 -2.77164 -0.70998 -3.04828 -0.00836 1.24886 -0.83773 -3.03738 -1.77075 2.42585 0.22620 3.13747 0.01149 -0.11488 3.04232 0.00131 0.00597 -3.13399 -3.12603 -0.00317 0.00094 -3.13971 3.13892 -0.00195 0.00157 -3.14096 3.14055 -0.00180 0.00063 3.14146 -2.64565 -0.59033 1.52120 -0.52675 1.52857 -2.64308 1.48207 -2.74579 -0.63426 2.80414 -1.41959 0.75965 0.72423 2.78369 -1.32026 -1.31455 0.74491 2.92415 0.15056 -1.87424 2.28254 2.26629 0.24149 -1.88492 -1.90552 2.35286 0.22645 3.03209 1.02196 -1.10274 1.03453 -0.97560 -3.10030 -1.12435 -3.13447 1.02401 -0.01076 3.12950 -3.13744 0.00282 3.13988 -0.00096 0.00001 -3.14083</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">0.000105 0.000017 0.005749 0.001190</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">-3.852902e-07</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="32">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 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 13 10 26 14 27 5 11 15 6 16 15 18 17 18 17 29 30 12 13 19 12 20 21 22 14 23 24 25 16 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4825 1.4831 1.4551 0.996 1.4847 0.9901 1.4297 1.4694 1.382 1.3444 1.4014 1.3667 1.3665 1.3733 1.3714 1.3651 1.0181 1.0187 1.5423 1.5479 1.1123 1.5542 1.1024 1.1022 1.1005 1.5296 1.1115 1.1018 1.1063 1.4213 1.4303 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 10 14 5 5 11 4 5 15 17 17 17 29 2 2 2 12 12 13 1 1 1 4 4 12 10 10 10 11 11 21 1 1 1 10 10 14 3 3 3 13 13 24 4 4 7 6 6 15 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 3 4 4 4 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 26 27 11 15 15 6 16 18 18 29 30 30 12 13 19 13 19 19 4 12 20 12 20 20 11 21 22 21 22 22 10 14 23 14 23 23 13 24 25 24 25 25 7 16 16 15 17 17 9 16 16 8 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">106.4976 105.9622 109.1443 121.3676 109.9538 128.373 107.7531 108.0208 111.4556 118.4688 120.4296 118.7363 120.834 110.5919 113.7772 111.0606 102.0968 110.6636 108.3073 110.0025 107.0986 106.4094 112.8848 105.5721 114.6742 103.9633 108.2225 113.0071 110.7238 111.6592 109.1451 103.0912 109.1483 110.2129 113.7111 109.1129 111.2568 108.3039 105.5185 111.3192 110.5706 111.9238 109.0184 129.5044 104.3272 126.1623 109.9411 133.1097 116.9491 118.9768 118.4102 122.613 128.5538 116.024 115.4222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 13 13 11 11 11 26 26 26 27 27 27 11 15 5 5 5 15 15 15 5 5 11 11 4 5 5 18 18 15 15 18 18 17 17 29 29 30 30 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 1 1 1 4 4 4 20 20 20 1 1 1 10 10 10 23 23 23 4 4 7 7 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 11 13 13 13 10 10 10 14 14 14 5 5 11 11 11 11 11 11 15 15 15 15 6 16 16 15 15 18 18 17 17 18 18 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 12 20 10 14 23 12 13 19 13 24 25 6 6 1 12 20 1 12 20 7 16 7 16 16 15 17 4 16 8 28 9 16 7 28 8 16 8 16 11 21 22 11 21 22 11 21 22 1 14 23 1 14 23 1 14 23 10 21 22 10 21 22 10 21 22 3 24 25 3 24 25 3 24 25 6 17 6 17 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-105.3897 17.6321 140.7182 -36.9261 -158.1096 79.4235 172.7788 58.5638 -63.9483 82.5378 -159.0416 -40.9157 -174.6355 -0.4803 71.5314 -48.0248 -174.0416 -101.4556 138.9882 12.9714 179.758 0.6308 -6.6097 174.2632 0.1048 0.2938 -179.5659 -179.1473 -0.1948 0.0988 -179.9517 179.8526 -0.098 0.0426 -179.9071 179.9363 -0.1153 0.0351 179.9836 -151.6351 -33.8763 87.1151 -30.2354 87.5234 -151.4852 84.8624 -157.3788 -36.3874 160.6661 -81.3029 43.5362 41.4907 159.5217 -75.6392 -75.3201 42.7109 167.55 8.7229 -107.2914 130.8694 129.9412 13.9269 -107.9123 -109.0894 134.8962 13.0571 173.7805 58.6207 -63.1313 59.3005 -55.8592 -177.6113 -64.3814 -179.5411 58.7068 -0.5705 179.3146 -179.7363 0.1487 179.8648 -0.0839 0.0128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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 =    0.0|-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</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="-1.896554"
                                 y3="1.064157"
                                 z3="0.240499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.312273"
                                 y3="-1.64424"
                                 z3="-1.523993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.14013"
                                 y3="-0.260235"
                                 z3="1.175678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.158321"
                                 y3="0.123585"
                                 z3="-0.436937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.131642"
                                 y3="-1.189581"
                                 z3="0.03454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.284321"
                                 y3="-1.562018"
                                 z3="0.44739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.014051"
                                 y3="1.831333"
                                 z3="-0.585145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.138598"
                                 y3="0.93539"
                                 z3="0.248576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.380755"
                                 y3="-1.262763"
                                 z3="1.087914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.165438"
                                 y3="-0.238396"
                                 z3="-1.313905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.036365"
                                 y3="0.895297"
                                 z3="-0.889938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.833856"
                                 y3="0.156456"
                                 z3="-1.974847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.964257"
                                 y3="0.070651"
                                 z3="0.194607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.154126"
                                 y3="0.736783"
                                 z3="0.890161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.463722"
                                 y3="0.616335"
                                 z3="-0.277624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.194362"
                                 y3="-0.492442"
                                 z3="0.289991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.580419"
                                 y3="-0.293512"
                                 z3="0.552521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.343364"
                                 y3="1.909846"
                                 z3="-0.292348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.041344"
                                 y3="0.282336"
                                 z3="-1.751166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.695462"
                                 y3="1.9297"
                                 z3="-1.150515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.321833"
                                 y3="-0.766169"
                                 z3="-2.336086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.981003"
                                 y3="0.78554"
                                 z3="-2.868174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.605039"
                                 y3="-0.834164"
                                 z3="0.735959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.690778"
                                 y3="1.453862"
                                 z3="0.240243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.83697"
                                 y3="1.256749"
                                 z3="1.812976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.163492"
                                 y3="-1.957624"
                                 z3="-1.144951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.861672"
                                 y3="-0.811194"
                                 z3="1.937986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.844224"
                                 y3="2.86951"
                                 z3="-0.515321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.003536"
                                 y3="-2.168855"
                                 z3="1.321767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.359675"
                                 y3="-1.087437"
                                 z3="1.260545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1346999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.528896 0.000000 3.626205 3.541858 0.000000 2.359260 4.043751 5.551705 0.000000 3.038969 3.807399 5.473341 1.395495 0.000000 4.130080 5.002178 6.595348 2.211598 1.279775 0.000000 4.069776 6.428901 7.658816 2.526282 3.612948 3.621252 0.000000 6.036531 8.081582 9.401267 4.119655 4.540596 3.797824 2.451837 0.000000 6.748131 8.133281 9.573924 4.698519 4.378346 3.176118 4.239557 2.365376 0.000000 2.392255 1.429019 3.177721 3.456512 3.686976 4.965329 5.625120 7.560956 7.985179 0.000000 1.430499 3.468578 4.737395 1.492657 2.562346 3.634890 3.205324 5.298874 6.157460 2.449073 0.000000 2.394913 2.373077 4.585944 2.516946 3.116510 4.306206 4.420732 6.420324 7.072205 1.538136 1.535873 0.000000 1.459161 2.452662 2.409649 3.186243 3.346401 4.558500 5.337749 7.155504 7.518324 1.552930 2.360730 2.447795 0.000000 2.371891 3.493727 1.431003 4.553504 4.776062 5.920915 6.435913 8.319877 8.768209 2.605069 3.593649 3.732118 1.530789 0.000000 3.429351 5.428974 6.818455 1.404370 2.265660 2.302836 1.368814 2.744748 3.728912 4.820121 2.589051 3.737121 4.486398 5.739203 0.000000 4.377333 5.911024 7.391423 2.247972 2.192275 1.413132 2.489640 2.412566 2.451610 5.600400 3.708861 4.666594 5.190137 6.494190 1.444094 0.000000 5.651359 7.324314 8.742849 3.586607 3.600737 2.625305 2.874502 1.383527 1.366247 6.999512 4.980828 5.992031 6.564564 7.810166 2.448953 1.424658 0.000000 5.334403 7.644997 8.878853 3.654604 4.475317 4.103743 1.363440 1.369146 3.612029 6.929865 4.535245 5.719160 6.588311 7.680284 2.281763 2.725860 2.371663 0.000000 3.029538 2.072401 3.173032 4.403361 4.771698 6.049628 6.358208 8.446117 9.021056 1.108860 3.185488 2.222360 2.234046 2.682508 5.708645 6.606863 7.983098 7.701354 0.000000 2.031430 4.445248 5.473761 2.121365 3.437786 4.320293 2.769617 5.129741 6.400810 3.290611 1.119868 2.262710 3.226894 4.189244 2.673751 4.036448 5.111376 4.129039 3.777501 0.000000 3.212349 2.322145 5.212279 2.566960 2.812781 3.895273 4.576126 6.276312 6.670074 2.173080 2.221105 1.115302 3.130852 4.548562 3.729330 4.397139 5.709600 5.753432 2.972749 3.010918 0.000000 3.122276 3.079437 5.237029 3.305421 4.097575 5.212133 4.718724 6.869214 7.766476 2.206147 2.194950 1.102466 3.295221 4.341650 4.313434 5.388963 6.617773 6.020617 2.397066 2.431475 1.767887 0.000000 2.085918 2.502756 2.636178 3.151052 2.847408 3.967388 5.494195 6.988956 7.007773 2.207018 2.845227 2.987394 1.113907 2.211634 4.436904 4.832175 6.211751 6.631026 3.081450 3.852819 3.329970 4.000330 0.000000 2.821269 3.822439 2.003768 5.073655 5.503257 6.696286 6.765980 8.844589 9.507434 2.757857 3.865752 3.840819 2.212743 1.106612 6.232777 7.155119 8.459523 8.064677 2.399989 4.257133 4.787045 4.177534 3.135459 0.000000 2.504993 4.452685 2.098956 4.723190 4.989714 6.003157 6.349455 8.133898 8.625814 3.530411 3.908936 4.423880 2.188053 1.105685 5.733941 6.461897 7.681778 7.511067 3.700589 4.370837 5.256694 5.057649 2.655096 1.800370 0.000000 4.023635 0.983085 3.036490 4.848792 4.519874 5.689527 7.268536 8.901469 8.858480 1.995095 4.240650 3.253501 2.710439 3.376625 6.248444 6.680428 8.100546 8.487470 2.323755 5.209467 3.303543 3.906111 2.688635 3.719547 4.380427 0.000000 3.897477 3.883285 0.980922 5.631554 5.357188 6.368583 7.786187 9.322528 9.292416 3.712156 5.053933 5.041258 2.723455 1.998697 6.852545 7.252938 8.570671 8.927545 3.934284 5.865888 5.549791 5.826404 2.556910 2.835845 2.311283 3.362478 0.000000 6.065237 8.520963 9.662991 4.596970 5.528276 5.207529 2.105284 2.100242 4.464741 7.709227 5.278068 6.459990 7.395473 8.396279 3.286349 3.830573 3.348819 1.105230 8.390647 4.679259 6.574305 6.619072 7.541611 8.684538 8.186740 9.371295 9.765189 0.000000 6.814145 7.867314 9.341884 4.809782 4.196128 2.920088 4.857558 3.287296 1.008952 7.878301 6.299307 7.095765 7.405134 8.670436 4.094629 2.673581 2.070671 4.435876 8.953845 6.707527 6.611125 7.880277 6.767410 9.480763 8.570273 8.534030 8.989710 5.365202 0.000000 7.636931 9.125040 10.532681 5.603758 5.370833 4.182698 4.808221 2.570397 1.009369 8.945737 7.033146 7.985106 8.471436 9.694193 4.521864 3.363807 2.073009 3.932009 9.966235 7.181992 7.594835 8.627857 7.985988 10.416853 9.506770 9.860748 10.247496 4.594314 1.735605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0243772 0.2046982 0.1963964</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.04602 -14.03967 -14.01360 -14.00939 -10.01522 -10.01194 -9.99290 -9.97644 -9.96611 -9.95573 -9.95301 -9.95224 -9.91506 -1.04117 -0.98489 -0.95335 -0.94630 -0.92182 -0.88100 -0.85218 -0.80537 -0.74588 -0.72241 -0.71357 -0.64030 -0.63368 -0.61615 -0.58448 -0.55699 -0.54930 -0.53062 -0.51728 -0.49521 -0.48432 -0.47115 -0.46758 -0.45210 -0.44577 -0.42985 -0.41953 -0.40264 -0.39955 -0.38398 -0.37793 -0.36245 -0.35169 -0.33826 -0.33521 -0.30825 -0.30376 -0.28942 -0.28225 -0.27481 -0.26512 -0.25962 -0.24373 -0.22873 -0.22558 -0.22153 -0.21730 -0.21079</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.08608 -0.05470 -0.02857 0.01356 0.03974 0.04959 0.05636 0.07224 0.08305 0.08999 0.09368 0.09456 0.10450 0.10884 0.11999 0.12260 0.13905 0.13981 0.14407 0.15197 0.15552 0.17789 0.18385 0.19231 0.20154 0.20945 0.22090 0.22176 0.23763 0.23931 0.24528 0.24745 0.25376 0.25952 0.27357 0.28739 0.29217 0.29736 0.30202 0.31322 0.31895 0.32664 0.34097 0.34792 0.34963 0.36423 0.36880 0.37453 0.38316 0.38990 0.39282 0.40414 0.40905 0.41985 0.42889 0.43243 0.44217 0.45406 0.47942 0.48034 0.49638 0.49906 0.52446 0.53079 0.54724 0.55705 0.57486 0.58554 0.59469 0.61958 0.63141 0.64160 0.65365 0.65929 0.66743 0.68400 0.69934 0.71625 0.73575 0.74639 0.76069 0.78742 0.80786 0.82475 0.83159 0.85673 0.88328 0.88627 0.89842 0.90731 0.92309 0.92903 0.94814 0.96944 0.97960 0.99311 1.00835 1.02049 1.03826 1.04565 1.07576 1.08437 1.10874 1.11603 1.13660 1.14947 1.18648 1.21101 1.21756 1.28559 1.30080 1.33620 1.40330 1.44152 1.45877 1.48123 1.57409 1.62092 1.75145 1.79978 22.30713 22.41333 22.46088 22.51468 22.54486 22.56374 22.61291 22.66181 22.67298 31.36070 31.43415 31.47297 31.51421 31.53375 31.56858 41.46627 41.51405 41.55103</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.78123 -18.77219 -18.76278 -14.08634 -14.07543 -14.04602 -14.03967 -14.01360 -14.00939 -10.01522 -10.01194 -9.99290 -9.97644 -9.96611 -9.95573 -9.95301 -9.95224 -9.91506 -1.04117 -0.98489 -0.95335 -0.94630 -0.92182 -0.88100 -0.85218 -0.80537 -0.74588 -0.72241 -0.71357 -0.64030 -0.63368 -0.61615 -0.58448 -0.55699 -0.54930 -0.53062 -0.51728 -0.49521 -0.48432 -0.47115 -0.46758 -0.45210 -0.44577 -0.42985 -0.41953 -0.40264 -0.39955 -0.38398 -0.37793 -0.36245 -0.35169 -0.33826 -0.33521 -0.30825 -0.30376 -0.28942 -0.28225 -0.27481 -0.26512 -0.25962 -0.24373 -0.22873 -0.22558 -0.22153 -0.21730 -0.21079 -0.08608 -0.05470 -0.02857 0.01356 0.03974 0.04959 0.05636 0.07224 0.08305 0.08999 0.09368 0.09456 0.10450 0.10884 0.11999 0.12260 0.13905 0.13981 0.14407 0.15197 0.15552 0.17789 0.18385 0.19231 0.20154 0.20945 0.22090 0.22176 0.23763 0.23931 0.24528 0.24745 0.25376 0.25952 0.27357 0.28739 0.29217 0.29736 0.30202 0.31322 0.31895 0.32664 0.34097 0.34792 0.34963 0.36423 0.36880 0.37453 0.38316 0.38990 0.39282 0.40414 0.40905 0.41985 0.42889 0.43243 0.44217 0.45406 0.47942 0.48034 0.49638 0.49906 0.52446 0.53079 0.54724 0.55705 0.57486 0.58554 0.59469 0.61958 0.63141 0.64160 0.65365 0.65929 0.66743 0.68400 0.69934 0.71625 0.73575 0.74639 0.76069 0.78742 0.80786 0.82475 0.83159 0.85673 0.88328 0.88627 0.89842 0.90731 0.92309 0.92903 0.94814 0.96944 0.97960 0.99311 1.00835 1.02049 1.03826 1.04565 1.07576 1.08437 1.10874 1.11603 1.13660 1.14947 1.18648 1.21101 1.21756 1.28559 1.30080 1.33620 1.40330 1.44152 1.45877 1.48123 1.57409 1.62092 1.75145 1.79978 22.30713 22.41333 22.46088 22.51468 22.54486 22.56374 22.61291 22.66181 22.67298 31.36070 31.43415 31.47297 31.51421 31.53375 31.56858 41.46627 41.51405 41.55103</array>
                     <matrix cols="204"
                             dataType="xsd:double"
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                             dictRef="g:totaloccup"
                             rows="204">1.13236 0.85933 0.94468 0.91027 1.07980 1.19850 1.15292 0.26405 0.36750 0.34257 1.13230 0.85949 0.94460 0.90355 1.14181 1.01212 1.30653 0.35194 0.27833 0.50294 1.13229 0.85957 0.94309 0.89134 1.17487 1.11613 1.17126 0.43350 0.33213 0.37734 1.15937 0.83073 0.84457 0.72824 0.98904 0.94260 1.10183 0.14689 0.07092 0.37704 1.16019 0.82976 0.92937 0.83911 1.06199 0.86435 0.86633 0.14756 0.10026 0.22067 1.15995 0.82999 0.90977 0.78530 0.86011 1.10330 0.90572 -0.00799 0.26808 0.25984 1.15974 0.83036 0.88569 0.73331 0.97139 1.03013 0.93088 0.00967 0.17724 0.30187 1.15973 0.83039 0.88454 0.73317 1.12795 0.90253 0.90342 0.30488 -0.03883 0.26321 1.15904 0.83135 0.82248 0.73220 1.00240 1.00748 1.15353 0.21216 0.21619 0.46480 1.17444 0.81410 0.75087 0.54128 0.93214 0.74077 0.88444 0.19449 0.00807 0.07786 1.17448 0.81400 0.75557 0.56656 0.78197 0.93799 0.80396 0.03940 0.17273 0.02616 1.17423 0.81416 0.72707 0.63971 0.85837 0.93690 0.89717 0.06992 0.21117 0.16509 1.17448 0.81389 0.75516 0.54509 0.78910 0.84974 0.91191 0.00580 0.13734 0.06080 1.17438 0.81416 0.74588 0.64410 0.82302 0.82648 0.95204 0.11257 0.08381 0.25052 1.17430 0.81415 0.76984 0.26233 0.84763 0.90521 0.83060 -0.01989 0.06896 0.19450 1.17422 0.81400 0.75592 0.40848 0.90864 0.85148 0.88107 -0.02020 0.15152 0.23331 1.17443 0.81414 0.77991 0.22350 0.89969 0.85932 0.78359 0.13899 -0.02911 0.13859 1.17450 0.81424 0.78464 0.47439 0.85880 0.92237 0.76275 0.18230 0.15514 0.20388 0.51775 0.24146 0.50472 0.21770 0.49880 0.21986 0.51253 0.24071 0.50846 0.22910 0.51459 0.26217 0.51449 0.25832 0.48906 0.16270 0.49178 0.16115 0.50947 0.24677 0.49179 0.16255 0.48982 0.17190</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2164 -0.6578 0.8479</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0805 -107.7454 -98.5910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.4345 4.0562 -7.9907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7251 -7.9397 1.2146 -9.4345 4.0562 -7.9907</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">123.4238 -24.0554 48.1914 20.4168 -72.0612 44.3117 -2.5611 -9.2587 22.5685 1.1715</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5788.9263 -829.2547 -619.9833 -290.6191 62.1846 -86.0293 14.6165 -216.2465 9.1156 -906.6470 -946.5033 -246.6760 -132.1186 -49.7579 -62.6055</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="-1.823887"
                                 y3="1.04225"
                                 z3="0.244145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.959449"
                                 y3="-1.300627"
                                 z3="-1.638401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.280248"
                                 y3="-0.28081"
                                 z3="0.828494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.268133"
                                 y3="0.057703"
                                 z3="-0.464047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.244811"
                                 y3="-1.287189"
                                 z3="0.020458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.477542"
                                 y3="-1.583134"
                                 z3="0.467956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.994446"
                                 y3="1.839286"
                                 z3="-0.627698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.164667"
                                 y3="1.054332"
                                 z3="0.242908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.500146"
                                 y3="-1.112731"
                                 z3="1.113173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.222945"
                                 y3="-0.09137"
                                 z3="-1.302871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.957946"
                                 y3="0.728661"
                                 z3="-0.917625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7986"
                                 y3="-0.142649"
                                 z3="-1.892166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.942129"
                                 y3="0.068534"
                                 z3="0.210935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.124164"
                                 y3="0.634929"
                                 z3="0.999309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.530549"
                                 y3="0.59596"
                                 z3="-0.30091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.288486"
                                 y3="-0.455409"
                                 z3="0.282301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.666325"
                                 y3="-0.186496"
                                 z3="0.556089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.318668"
                                 y3="1.975761"
                                 z3="-0.31911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.761433"
                                 y3="0.815578"
                                 z3="-1.65605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.629923"
                                 y3="1.696268"
                                 z3="-1.331728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.455496"
                                 y3="-1.189945"
                                 z3="-1.873812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.746127"
                                 y3="0.2363"
                                 z3="-2.924006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.612717"
                                 y3="-0.908841"
                                 z3="0.625202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.446509"
                                 y3="1.599077"
                                 z3="0.57443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.877731"
                                 y3="0.776492"
                                 z3="2.06851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.814813"
                                 y3="-1.250137"
                                 z3="-1.130643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.196566"
                                 y3="-1.032137"
                                 z3="1.467831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.767724"
                                 y3="2.94632"
                                 z3="-0.549778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.15379"
                                 y3="-2.039108"
                                 z3="1.354947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.471792"
                                 y3="-0.857966"
                                 z3="1.282558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1346999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.686960 0.000000 3.746783 2.978272 0.000000 2.418143 4.593105 5.706994 0.000000 3.123433 4.519712 5.673799 1.429693 0.000000 4.223998 5.837587 6.891571 2.241349 1.344419 0.000000 3.996879 6.806573 7.715988 2.486157 3.640903 3.630510 0.000000 5.988566 8.665242 9.556774 4.083630 4.571376 3.771938 2.466570 0.000000 6.737399 8.897820 9.819839 4.665562 4.396855 3.126295 4.245417 2.359251 0.000000 2.373966 1.455102 2.968349 3.593532 3.899553 5.239824 5.603968 7.634060 8.156382 0.000000 1.482532 3.694124 4.769723 1.469417 2.527899 3.632606 3.167675 5.262515 6.107833 2.439485 0.000000 2.443040 2.464666 4.420741 2.520128 3.023843 4.286989 4.462526 6.446073 7.046085 1.542289 1.554223 0.000000 1.483135 2.515867 2.443403 3.280472 3.468552 4.725204 5.311181 7.174913 7.589260 1.547914 2.376215 2.403184 0.000000 2.455088 3.275824 1.484683 4.665498 4.872435 6.048243 6.444767 8.333832 8.800341 2.576769 3.702480 3.791240 1.529556 0.000000 3.427609 5.960369 6.959255 1.382038 2.302748 2.311367 1.366693 2.728447 3.706448 4.906328 2.567207 3.763093 4.532661 5.802402 0.000000 4.376763 6.590917 7.590425 2.214080 2.221942 1.401379 2.485997 2.408511 2.452317 5.746405 3.658027 4.640085 5.257276 6.544083 1.421260 0.000000 5.634674 8.013083 8.951216 3.556406 3.633894 2.597910 2.881028 1.373347 1.365104 7.136303 4.938950 5.988428 6.622374 7.846203 2.430684 1.430285 0.000000 5.256860 8.089885 8.963842 3.606344 4.495636 4.083497 1.366535 1.371353 3.603623 6.930622 4.494764 5.757482 6.566281 7.676706 2.258662 2.708054 2.358430 0.000000 2.723271 2.125523 3.111562 4.269970 4.825174 6.141016 5.935961 8.153902 8.924161 1.112322 2.900408 2.196967 2.171398 2.686101 5.467148 6.478745 7.814685 7.298032 0.000000 2.082466 4.490119 5.495536 2.060162 3.390366 4.293570 2.720923 5.087205 6.339212 3.149642 1.102427 2.249780 3.221122 4.332424 2.634559 3.968868 5.056322 4.085937 3.269122 0.000000 3.099056 2.517429 4.770504 2.552442 2.547304 3.773750 4.757220 6.411203 6.663161 2.157942 2.200659 1.102219 2.853072 4.325133 3.818369 4.382439 5.757115 5.935608 3.063803 3.050516 0.000000 3.269982 2.985585 5.180604 3.184421 3.867133 5.020736 4.672738 6.755443 7.558745 2.217304 2.211157 1.100477 3.359527 4.605037 4.212670 5.199708 6.448601 5.955112 2.450456 2.431618 1.794867 0.000000 2.138741 2.662909 2.747994 3.227997 2.945222 4.148447 5.508894 7.066338 7.132496 2.181307 2.792847 2.754447 1.111482 2.192636 4.504305 4.934063 6.320833 6.662881 3.081766 3.814137 2.768258 3.828734 0.000000 2.701350 3.679963 2.072110 5.067752 5.535874 6.725487 6.556578 8.634756 9.364122 2.806952 3.892804 4.016108 2.176660 1.101821 6.123536 7.047440 8.307026 7.825489 2.461349 4.267226 4.766412 4.624746 3.107253 0.000000 2.759929 4.249976 2.150020 4.911078 5.044665 6.067005 6.548399 8.251677 8.641218 3.542336 4.176653 4.566679 2.197075 1.106327 5.907304 6.536846 7.754195 7.676401 3.726580 4.791228 5.027524 5.455342 2.554162 1.797896 0.000000 4.011323 0.995999 2.234825 5.290664 5.189046 6.500779 7.494230 9.371674 9.582382 1.976473 4.340097 3.302119 2.654368 2.926972 6.660341 7.285936 8.712410 8.787407 2.377570 5.122015 3.441065 3.852593 2.837023 3.340799 3.901273 0.000000 4.144328 3.354285 0.990075 5.897698 5.636357 6.771046 8.021656 9.668840 9.703530 3.529450 5.172689 4.860755 2.806021 2.036828 7.143754 7.600270 8.949705 9.205967 3.902857 6.011319 5.018674 5.727364 2.720570 2.878201 2.317603 2.635399 0.000000 5.960026 8.884304 9.704628 4.538568 5.537029 5.176551 2.091916 2.089387 4.447218 7.659253 5.233095 6.505974 7.340468 8.368040 3.254394 3.801613 3.323818 1.094004 7.902664 4.638251 6.792922 6.586632 7.546713 8.399556 8.367590 9.571186 10.012860 0.000000 6.816250 8.679293 9.610923 4.775321 4.198376 2.856041 4.861644 3.287266 1.018132 8.079226 6.241391 7.040684 7.490193 8.706404 4.070238 2.671709 2.075564 4.429341 8.936783 6.637406 6.527637 7.635178 6.898960 9.370738 8.540615 9.340046 9.405099 5.350843 0.000000 7.610260 9.883130 10.777089 5.564814 5.394299 4.140469 4.797518 2.538963 1.018672 9.103327 6.978518 7.965497 8.532341 9.715520 4.489395 3.360953 2.058723 3.902728 9.833037 7.112631 7.619725 8.425613 8.111350 10.242617 9.523799 10.573153 10.671388 4.553449 1.771289 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1030728 0.1944765 0.1875965</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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7676 LenP2D= 25309.</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= 204 RedAO= T EigKep= 1.63D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30.</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">-902.904813818905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.859918176567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044895642337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.097341712451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237423535883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.078231817422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019109895029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.146999308944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068767491523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.154879987617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007880678673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155466825986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000586838369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155561991643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095165656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155571887633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009895990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642543425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070655792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642532353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642831950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642952348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642964123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642965030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642965229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642965251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.155642965252</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">-903.155642965</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">8.996802071512e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.781856272493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643954954267e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 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">8.51230762e-02 -2.58779652e-01 3.33579164e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002914224 0.016758734 0.009063239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843008 -0.025225729 -0.009425014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024390043 -0.016607555 0.000670528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031767995 0.031673723 -0.008127970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067247617 -0.008568412 -0.014217208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054403881 -0.014054155 0.019227047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010549570 0.001733049 -0.002847638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891411 -0.004875145 0.001954083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773158 0.001088853 -0.001240312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433007 -0.002253175 0.004956544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014421186 0.002320389 0.002497520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004412818 -0.001570540 -0.015762318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002666843 0.011901346 0.002506949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003453327 0.006188855 -0.000917854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010998340 -0.007181160 0.003405460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015369439 0.014027734 -0.008500030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495907 0.006370981 -0.001548798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562099 -0.001564939 0.001095832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142998 0.006768704 0.003825321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004809517 -0.013862788 -0.001161421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003793843 0.005733573 0.007061999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653771 0.002748014 0.002104857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005603033 -0.001220405 -0.003649102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007480793 0.001060566 -0.000697918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004174340 0.002432745 -0.000658121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005639107 -0.001505317 0.002996907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001735461 -0.004493189 0.005081830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716040 -0.006360666 0.001350666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005309846 -0.007054530 0.001229947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007286462 0.005590440 -0.000275025</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067247617</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012845083</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">-903.174817642461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824281345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006638884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174823939704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000341641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824382376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824394911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824400649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824401340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824401433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174824401445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-903.174824401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.993048374522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.763167099742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.634732816216e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 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="204">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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 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 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="204">-18.789086 -18.785098 -18.758818 -14.091896 -14.082392 -14.051982 -14.045315 -14.018800 -14.013565 -10.017966 -10.010911 -9.996444 -9.979318 -9.963160 -9.961790 -9.958853 -9.956967 -9.913623 -1.024019 -0.967299 -0.949868 -0.929177 -0.927340 -0.885512 -0.852211 -0.811362 -0.751623 -0.720885 -0.713234 -0.647322 -0.640335 -0.615771 -0.584030 -0.552551 -0.547257 -0.531243 -0.516668 -0.489949 -0.482493 -0.473123 -0.468906 -0.446806 -0.444425 -0.433845 -0.415110 -0.405880 -0.402173 -0.384144 -0.370324 -0.358783 -0.351862 -0.340770 -0.333824 -0.313599 -0.303587 -0.301465 -0.286200 -0.277659 -0.272334 -0.263454 -0.248472 -0.240490 -0.234210 -0.221643 -0.219997 -0.218294 -0.098486 -0.055843 -0.040591 -0.001767 0.042743 0.049007 0.059984 0.072164 0.078899 0.083732 0.090253 0.094833 0.108882 0.113254 0.118813 0.120576 0.129946 0.137798 0.138489 0.146999 0.151721 0.169186 0.175101 0.187873 0.198111 0.203499 0.204822 0.219810 0.226493 0.228992 0.239669 0.244393 0.249093 0.261241 0.266804 0.275871 0.283723 0.293800 0.296693 0.305495 0.312266 0.317412 0.325225 0.334673 0.344772 0.345726 0.372278 0.373500 0.378926 0.390410 0.394491 0.400017 0.410843 0.417373 0.424579 0.430201 0.434812 0.451454 0.461010 0.484992 0.496726 0.505529 0.509211 0.537985 0.545934 0.553372 0.573197 0.588764 0.592532 0.609016 0.636126 0.638360 0.647023 0.659183 0.662728 0.683029 0.704521 0.721894 0.730498 0.755865 0.783290 0.796304 0.804251 0.808988 0.823982 0.851951 0.865724 0.878341 0.899194 0.914597 0.929928 0.944660 0.959169 0.964241 0.982072 0.995656 1.014292 1.031464 1.039252 1.060330 1.074942 1.093419 1.106021 1.135081 1.143800 1.153181 1.182047 1.213852 1.227500 1.257658 1.304073 1.322676 1.400214 1.424529 1.447276 1.464303 1.554521 1.594610 1.746105 1.780852 22.305980 22.422931 22.459809 22.520714 22.548123 22.567307 22.606118 22.652530 22.677246 31.379423 31.430166 31.459324 31.502377 31.525645 31.546401 41.438478 41.531208 41.542375</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.119482 29.117086 29.118007 22.043160 22.048341 22.046357 22.045722 22.046275 22.046232 15.956920 15.959964 15.952561 15.956634 15.958716 15.959391 15.956978 15.950062 15.955134 1.902521 2.305962 2.547811 2.563855 1.850484 1.997280 2.142695 2.134975 1.973100 1.752288 1.761480 1.827852 1.826362 1.729586 1.703482 1.612856 1.561246 1.553013 1.678543 1.615513 1.419270 1.669194 1.614961 1.410899 1.258534 1.638251 1.487379 1.448887 1.469311 1.376345 1.471222 1.632341 1.630847 1.417169 1.405447 1.905563 1.900052 1.947015 2.036037 1.820977 2.062026 1.706619 2.269614 2.131964 2.233397 1.827680 1.967522 2.215971 2.050013 1.923976 2.061652 1.824194 1.566710 1.692773 2.073795 2.300433 1.430947 2.240914 1.733494 1.600718 1.664952 1.874051 1.899677 1.526791 1.562960 1.740042 1.903217 1.582239 1.690769 1.836559 1.888303 1.801366 1.640574 1.866813 1.706044 1.586018 1.647295 1.802949 1.535558 2.093799 1.929196 1.444565 1.591641 1.783120 1.570275 1.766003 1.622641 1.986256 1.410301 1.360902 1.804931 2.390479 2.375982 2.215065 2.053486 1.852589 2.320100 2.158963 2.142898 1.889449 2.410810 2.289375 2.218202 1.744602 1.941599 2.678253 2.023325 2.021843 2.522689 2.246639 1.947723 2.828725 2.166518 2.969410 2.111278 2.564291 2.116589 2.474745 2.456239 2.236090 2.096608 2.255481 2.261840 2.076209 2.275654 2.142643 2.232514 2.620237 2.641167 2.849702 2.760695 2.912044 2.703018 2.601816 2.578225 2.549441 2.651866 2.866975 2.995581 2.740728 2.885325 2.822442 2.886115 2.914986 2.810691 2.905248 2.819428 2.802929 2.768699 2.743836 2.684308 2.866594 2.788807 2.918584 2.777051 2.919609 3.194849 3.085653 3.465653 3.365600 3.855467 3.754932 3.902205 3.790852 4.122144 4.629424 4.991920 5.115818 57.410649 57.412472 57.399355 57.405635 57.405700 57.401759 57.390012 57.374797 57.395190 80.099532 80.071376 80.057845 80.062166 80.068095 80.064768 105.853111 105.846205 105.844467</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.993048374522D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2675.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T21:50:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H</array>
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                           <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  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">17  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">18  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="204">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13245 0.85925 0.95102 0.92492 1.05594 1.18947 1.14691 0.26982 0.37048 0.35083 1.13235 0.85945 0.94578 0.91527 1.06866 1.10771 1.26451 0.28228 0.38212 0.47815 1.13236 0.85952 0.94547 0.91273 1.14426 1.07151 1.21600 0.43054 0.30156 0.44215 1.15935 0.83075 0.84495 0.71944 0.99727 0.94346 1.09666 0.12226 0.08624 0.37386 1.16041 0.82960 0.94136 0.88170 1.01142 0.84406 0.86164 0.15650 0.12159 0.23748 1.16005 0.82993 0.91237 0.81159 0.84873 1.08657 0.89434 0.01055 0.26684 0.26803 1.15978 0.83030 0.88930 0.74387 0.97951 1.01072 0.93349 0.03467 0.15163 0.29860 1.15973 0.83039 0.88488 0.73148 1.12187 0.90971 0.90598 0.29728 -0.03137 0.25813 1.15906 0.83134 0.82228 0.74059 0.99967 1.00797 1.14665 0.21926 0.21951 0.45653 1.17445 0.81410 0.74439 0.54016 0.86506 0.80988 0.87170 0.11202 0.10227 0.07101 1.17448 0.81401 0.75166 0.58109 0.78433 0.94401 0.79230 0.03141 0.16342 0.04225 1.17424 0.81416 0.72554 0.64533 0.85001 0.93137 0.90644 0.06243 0.19698 0.19986 1.17447 0.81394 0.74916 0.54834 0.78053 0.85754 0.91079 0.02782 0.14494 0.03925 1.17442 0.81415 0.74486 0.64577 0.77025 0.85404 0.95919 0.07866 0.13551 0.22623 1.17426 0.81411 0.77250 0.23323 0.85507 0.90968 0.83904 -0.01890 0.04868 0.18865 1.17420 0.81397 0.75778 0.39159 0.91336 0.85627 0.88172 -0.01591 0.13862 0.22764 1.17443 0.81412 0.78119 0.21940 0.89810 0.86437 0.78342 0.13883 -0.02538 0.13548 1.17450 0.81422 0.78604 0.47014 0.85453 0.93017 0.76142 0.18492 0.15802 0.20365 0.51541 0.26593 0.51248 0.22150 0.50565 0.21319 0.51266 0.23625 0.51117 0.24449 0.51375 0.25181 0.51374 0.25673 0.47614 0.17312 0.48647 0.15710 0.51435 0.23650 0.48601 0.16363 0.48503 0.17428</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.251097 -0.436276 -0.456105 -0.174228 -0.045757 -0.088996 -0.031862 -0.068071 -0.602854 -0.105037 -0.078967 -0.506349 -0.046770 -0.403085 0.183687 -0.139241 0.216035 -0.337618 0.218663 0.266014 0.281152 0.251093 0.244332 0.234442 0.229529 0.350737 0.356425 0.249155 0.350358 0.340688</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">3.90456687e-01 -2.49167630e-01 7.38319130e-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">0.9924 -0.6333 1.8766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2153</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3570 -109.3520 -101.0641</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0565 -2.5285 -8.4128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2340 -8.7610 -0.4730 -9.0565 -2.5285 -8.4128</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">121.3635 -20.6538 54.6399 20.1430 -70.6529 87.9853 10.0316 -7.5856 24.8309 9.1032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5841.8248 -794.5903 -625.0659 -293.5593 -150.5746 -129.6798 9.8214 -264.5946 6.7305 -991.5593 -1037.0887 -240.3704 -177.2346 -85.6040 -85.8711</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">-903.1748244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.844E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.571E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.8652664,-6.513566,-0.3517004,-6.7332722,-1.8798982,-6.254685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N6O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3904567 -0.2491676 0.7383191</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="-1.82388698"
                        y3="1.04224982"
                        z3="0.24414483">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013885 0.000055141 -0.000062999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016949 -0.000014870 -0.000029754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037432 -0.000049387 -0.000016574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000062858 -0.000107130 0.000022577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000066399 -0.000055745 0.000021791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000111886 0.000095691 -0.000039143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000033185 -0.000031105 0.000046353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006613 0.000005171 0.000024548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015455 0.000025809 -0.000013422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032347 -0.000000131 0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000063072 0.000081898 0.000041309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018393 -0.000018762 -0.000019421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022694 -0.000062289 0.000053256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004106 -0.000007417 -0.000017163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028848 0.000093176 -0.000008426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029762 -0.000044875 -0.000007058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004683 0.000034806 -0.000003043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010104 -0.000013322 -0.000080226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004200 -0.000000959 0.000008197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018914 -0.000015806 0.000029401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003265 -0.000000829 -0.000002056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002972 -0.000007963 -0.000000893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003419 0.000011616 -0.000017876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007543 0.000006928 0.000002985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011359 -0.000010825 0.000004840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007372 0.000004747 0.000007634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000025874 0.000038389 0.000011752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009464 0.000009680 0.000027890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008212 -0.000011698 0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008033 -0.000009940 0.000009905</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.95944896"
                        y3="-1.30062692"
                        z3="-1.6384013"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.28024782"
                        y3="-0.28080973"
                        z3="0.82849352"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.26813272"
                        y3="0.05770289"
                        z3="-0.46404728"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.24481103"
                        y3="-1.28718883"
                        z3="0.02045814"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.47754155"
                        y3="-1.5831339"
                        z3="0.46795641"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.99444617"
                        y3="1.83928555"
                        z3="-0.6276978"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.16466707"
                        y3="1.054332"
                        z3="0.24290841"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.50014572"
                        y3="-1.11273063"
                        z3="1.11317315"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.22294468"
                        y3="-0.09137032"
                        z3="-1.302871"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.95794572"
                        y3="0.72866064"
                        z3="-0.91762467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79859955"
                        y3="-0.14264897"
                        z3="-1.89216553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94212901"
                        y3="0.06853426"
                        z3="0.21093537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.12416396"
                        y3="0.63492862"
                        z3="0.99930937"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.53054905"
                        y3="0.5959598"
                        z3="-0.30091047"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28848628"
                        y3="-0.45540933"
                        z3="0.28230078"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66632515"
                        y3="-0.18649619"
                        z3="0.55608866"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.31866847"
                        y3="1.97576055"
                        z3="-0.31910961"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7614332"
                        y3="0.81557827"
                        z3="-1.65604965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.62992261"
                        y3="1.69626774"
                        z3="-1.33172797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.45549604"
                        y3="-1.18994505"
                        z3="-1.87381186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.74612711"
                        y3="0.23629962"
                        z3="-2.92400577"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6127172"
                        y3="-0.9088408"
                        z3="0.62520233"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44650904"
                        y3="1.5990766"
                        z3="0.57442979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87773063"
                        y3="0.7764925"
                        z3="2.06851021"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.81481256"
                        y3="-1.25013711"
                        z3="-1.13064299"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1965661"
                        y3="-1.03213742"
                        z3="1.46783108"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.76772396"
                        y3="2.94632041"
                        z3="-0.54977842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.15379003"
                        y3="-2.03910797"
                        z3="1.35494692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.47179196"
                        y3="-0.85796612"
                        z3="1.28255837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1346999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N6O3)]</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="-1.82389"
                        y3="1.04225"
                        z3="0.24415"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.95945"
                        y3="-1.30063"
                        z3="-1.6384"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.28025"
                        y3="-0.28081"
                        z3="0.82849"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.26813"
                        y3="0.0577"
                        z3="-0.46405"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.24481"
                        y3="-1.28719"
                        z3="0.02046"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.47754"
                        y3="-1.58313"
                        z3="0.46796"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.99445"
                        y3="1.83929"
                        z3="-0.6277"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.16467"
                        y3="1.05433"
                        z3="0.24291"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.50015"
                        y3="-1.11273"
                        z3="1.11317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.22295"
                        y3="-0.09137"
                        z3="-1.30287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.95795"
                        y3="0.72866"
                        z3="-0.91763"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7986"
                        y3="-0.14265"
                        z3="-1.89217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94213"
                        y3="0.06853"
                        z3="0.21094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.12416"
                        y3="0.63493"
                        z3="0.99931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.53055"
                        y3="0.59596"
                        z3="-0.30091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28849"
                        y3="-0.45541"
                        z3="0.2823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66633"
                        y3="-0.1865"
                        z3="0.55609"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.31867"
                        y3="1.97576"
                        z3="-0.31911"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.76143"
                        y3="0.81558"
                        z3="-1.65605"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.62992"
                        y3="1.69627"
                        z3="-1.33173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.4555"
                        y3="-1.18995"
                        z3="-1.87381"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.74613"
                        y3="0.2363"
                        z3="-2.92401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.61272"
                        y3="-0.90884"
                        z3="0.6252"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44651"
                        y3="1.59908"
                        z3="0.57443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87773"
                        y3="0.77649"
                        z3="2.06851"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.81481"
                        y3="-1.25014"
                        z3="-1.13064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.19657"
                        y3="-1.03214"
                        z3="1.46783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.76772"
                        y3="2.94632"
                        z3="-0.54978"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.15379"
                        y3="-2.03911"
                        z3="1.35495"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.47179"
                        y3="-0.85797"
                        z3="1.28256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C9H12N6O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1346999999999</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/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9949.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=000287000-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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">0.000258 0.000068 0.100522 0.028301</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">-8.131968e-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">1325.9545615432</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-1.823887"
                                 y3="1.04225"
                                 z3="0.244145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.959449"
                                 y3="-1.300627"
                                 z3="-1.638401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.280248"
                                 y3="-0.28081"
                                 z3="0.828494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.268133"
                                 y3="0.057703"
                                 z3="-0.464047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.244811"
                                 y3="-1.287189"
                                 z3="0.020458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.477542"
                                 y3="-1.583134"
                                 z3="0.467956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.994446"
                                 y3="1.839286"
                                 z3="-0.627698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.164667"
                                 y3="1.054332"
                                 z3="0.242908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.500146"
                                 y3="-1.112731"
                                 z3="1.113173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.222945"
                                 y3="-0.09137"
                                 z3="-1.302871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.957946"
                                 y3="0.728661"
                                 z3="-0.917625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7986"
                                 y3="-0.142649"
                                 z3="-1.892166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.942129"
                                 y3="0.068534"
                                 z3="0.210935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.124164"
                                 y3="0.634929"
                                 z3="0.999309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.530549"
                                 y3="0.59596"
                                 z3="-0.30091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.288486"
                                 y3="-0.455409"
                                 z3="0.282301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.666325"
                                 y3="-0.186496"
                                 z3="0.556089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.318668"
                                 y3="1.975761"
                                 z3="-0.31911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.761433"
                                 y3="0.815578"
                                 z3="-1.65605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.629923"
                                 y3="1.696268"
                                 z3="-1.331728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.455496"
                                 y3="-1.189945"
                                 z3="-1.873812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.746127"
                                 y3="0.2363"
                                 z3="-2.924006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.612717"
                                 y3="-0.908841"
                                 z3="0.625202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.446509"
                                 y3="1.599077"
                                 z3="0.57443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.877731"
                                 y3="0.776492"
                                 z3="2.06851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.814813"
                                 y3="-1.250137"
                                 z3="-1.130643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.196566"
                                 y3="-1.032137"
                                 z3="1.467831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.767724"
                                 y3="2.94632"
                                 z3="-0.549778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.15379"
                                 y3="-2.039108"
                                 z3="1.354947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.471792"
                                 y3="-0.857966"
                                 z3="1.282558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1346999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.686960 0.000000 3.746783 2.978273 0.000000 2.418143 4.593105 5.706994 0.000000 3.123433 4.519712 5.673799 1.429693 0.000000 4.223999 5.837587 6.891572 2.241349 1.344419 0.000000 3.996879 6.806573 7.715988 2.486157 3.640903 3.630510 0.000000 5.988566 8.665242 9.556774 4.083630 4.571376 3.771938 2.466570 0.000000 6.737399 8.897821 9.819839 4.665562 4.396855 3.126295 4.245417 2.359252 0.000000 2.373966 1.455102 2.968350 3.593532 3.899553 5.239825 5.603968 7.634060 8.156383 0.000000 1.482532 3.694123 4.769723 1.469417 2.527899 3.632607 3.167675 5.262515 6.107834 2.439485 0.000000 2.443041 2.464666 4.420741 2.520129 3.023844 4.286990 4.462527 6.446073 7.046086 1.542289 1.554223 0.000000 1.483136 2.515867 2.443404 3.280473 3.468552 4.725205 5.311181 7.174912 7.589261 1.547913 2.376215 2.403183 0.000000 2.455088 3.275824 1.484684 4.665498 4.872436 6.048244 6.444767 8.333832 8.800341 2.576769 3.702480 3.791240 1.529557 0.000000 3.427609 5.960369 6.959255 1.382038 2.302748 2.311367 1.366693 2.728447 3.706449 4.906328 2.567207 3.763093 4.532661 5.802402 0.000000 4.376763 6.590917 7.590425 2.214079 2.221942 1.401378 2.485997 2.408511 2.452317 5.746405 3.658027 4.640086 5.257275 6.544083 1.421260 0.000000 5.634674 8.013083 8.951216 3.556405 3.633894 2.597910 2.881028 1.373347 1.365105 7.136303 4.938950 5.988429 6.622374 7.846203 2.430684 1.430285 0.000000 5.256859 8.089885 8.963842 3.606344 4.495636 4.083497 1.366534 1.371353 3.603624 6.930622 4.494764 5.757482 6.566281 7.676705 2.258661 2.708054 2.358430 0.000000 2.723271 2.125522 3.111563 4.269970 4.825173 6.141016 5.935961 8.153901 8.924162 1.112322 2.900408 2.196967 2.171397 2.686101 5.467148 6.478745 7.814685 7.298031 0.000000 2.082466 4.490119 5.495536 2.060163 3.390366 4.293571 2.720924 5.087205 6.339213 3.149642 1.102426 2.249781 3.221121 4.332424 2.634559 3.968868 5.056323 4.085937 3.269121 0.000000 3.099056 2.517429 4.770504 2.552442 2.547304 3.773750 4.757220 6.411202 6.663161 2.157943 2.200659 1.102219 2.853072 4.325133 3.818369 4.382439 5.757116 5.935607 3.063803 3.050517 0.000000 3.269982 2.985585 5.180605 3.184421 3.867133 5.020736 4.672738 6.755443 7.558745 2.217304 2.211157 1.100477 3.359527 4.605037 4.212671 5.199708 6.448601 5.955112 2.450456 2.431618 1.794867 0.000000 2.138741 2.662909 2.747994 3.227997 2.945221 4.148447 5.508894 7.066338 7.132497 2.181308 2.792847 2.754447 1.111482 2.192636 4.504305 4.934062 6.320833 6.662881 3.081766 3.814137 2.768258 3.828734 0.000000 2.701350 3.679964 2.072111 5.067753 5.535874 6.725488 6.556578 8.634756 9.364122 2.806952 3.892804 4.016108 2.176660 1.101821 6.123535 7.047440 8.307026 7.825489 2.461349 4.267225 4.766413 4.624746 3.107253 0.000000 2.759929 4.249975 2.150019 4.911078 5.044665 6.067006 6.548399 8.251678 8.641218 3.542335 4.176654 4.566679 2.197075 1.106327 5.907304 6.536846 7.754195 7.676401 3.726580 4.791228 5.027524 5.455342 2.554162 1.797896 0.000000 4.011324 0.995999 2.234825 5.290665 5.189046 6.500780 7.494231 9.371674 9.582382 1.976473 4.340097 3.302119 2.654368 2.926972 6.660342 7.285936 8.712411 8.787407 2.377570 5.122015 3.441066 3.852594 2.837023 3.340800 3.901273 0.000000 4.144328 3.354284 0.990074 5.897698 5.636357 6.771046 8.021656 9.668840 9.703530 3.529449 5.172689 4.860755 2.806020 2.036828 7.143754 7.600270 8.949705 9.205966 3.902857 6.011319 5.018674 5.727364 2.720570 2.878200 2.317602 2.635399 0.000000 5.960026 8.884304 9.704628 4.538568 5.537028 5.176550 2.091916 2.089386 4.447217 7.659253 5.233095 6.505974 7.340468 8.368040 3.254394 3.801613 3.323817 1.094004 7.902664 4.638251 6.792921 6.586632 7.546713 8.399555 8.367590 9.571186 10.012860 0.000000 6.816250 8.679293 9.610923 4.775320 4.198376 2.856041 4.861645 3.287266 1.018131 8.079226 6.241392 7.040685 7.490193 8.706404 4.070238 2.671709 2.075564 4.429342 8.936783 6.637407 6.527638 7.635178 6.898960 9.370738 8.540615 9.340047 9.405099 5.350843 0.000000 7.610260 9.883130 10.777089 5.564813 5.394299 4.140468 4.797518 2.538963 1.018672 9.103327 6.978519 7.965498 8.532341 9.715520 4.489395 3.360953 2.058723 3.902729 9.833037 7.112632 7.619724 8.425613 8.111350 10.242617 9.523799 10.573154 10.671388 4.553449 1.771289 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N6O3</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="1.524715"
                                 y3="0.822794"
                                 z3="-0.829058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.90676"
                                 y3="-0.672888"
                                 z3="1.554736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.990236"
                                 y3="-0.547727"
                                 z3="-1.21664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.458022"
                                 y3="0.102373"
                                 z3="0.35296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.40356"
                                 y3="-1.326253"
                                 z3="0.362239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.64962"
                                 y3="-1.785357"
                                 z3="0.152427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.254057"
                                 y3="1.792716"
                                 z3="0.039953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.440709"
                                 y3="0.708271"
                                 z3="-0.315709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.731126"
                                 y3="-1.632752"
                                 z3="-0.352301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.088372"
                                 y3="0.328191"
                                 z3="0.887352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.763216"
                                 y3="0.914935"
                                 z3="0.439615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.715534"
                                 y3="0.455178"
                                 z3="1.578617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.689393"
                                 y3="-0.054686"
                                 z3="-0.55842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.780628"
                                 y3="0.226728"
                                 z3="-1.592613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.754211"
                                 y3="0.523462"
                                 z3="0.123597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.499775"
                                 y3="-0.680884"
                                 z3="0.006697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.905678"
                                 y3="-0.553181"
                                 z3="-0.22318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.602529"
                                 y3="1.785312"
                                 z3="-0.181369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.605617"
                                 y3="1.312496"
                                 z3="0.858023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.418835"
                                 y3="1.959023"
                                 z3="0.521008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.424501"
                                 y3="-0.540024"
                                 z3="1.952459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.720308"
                                 y3="1.168338"
                                 z3="2.416728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.379407"
                                 y3="-1.12185"
                                 z3="-0.579909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.085013"
                                 y3="1.285039"
                                 z3="-1.556033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.449504"
                                 y3="-0.017885"
                                 z3="-2.619492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.718898"
                                 y3="-0.784237"
                                 z3="0.989008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.897221"
                                 y3="-1.476172"
                                 z3="-1.547674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.081101"
                                 y3="2.765777"
                                 z3="-0.261996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.357862"
                                 y3="-2.577838"
                                 z3="-0.288444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.724059"
                                 y3="-1.47341"
                                 z3="-0.514745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H12N6O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1346999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1030726 0.1944765 0.1875965</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= 8778 NPrTT= 45564 LenC2= 7676 LenP2D= 25309.</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= 204 RedAO= T EigKep= 1.63D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30.</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">-902.936818887920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.403206126254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.533612761666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.824299082432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.421092956177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.111109785456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286810703024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.140852216164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029742430709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.169775811090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028923594926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174167520132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004391709042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174752058998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584538865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174884831787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132772789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174921236297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036404510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174930035742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008799444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174932660405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002624663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174833795976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000098864429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834044309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834108662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834262021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834280419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834281393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834281513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834281530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.174834281537</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">-903.174834282</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.993047637057e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.763166816648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.634732657117e+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=223078207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146242 IEndB=      146242 NGot=   939524096 MDV=   720753350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753350 LenY=   720711293</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523588 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=222940979.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 4.23D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.90D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.06D+00 9.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 1.53D-03 3.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 4.17D-07 5.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 2.73D-11 4.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 2.34D-15 3.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 93 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 149.99 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">213.224 0.089 143.785 8.351 1.327 92.972</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.430 7.537 319.314 30.637 -0.823 149.072</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">PT1839.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T21:58:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.78908 -18.78511 -18.75882 -14.09189 -14.08239 -14.05197 -14.04531 -14.01881 -14.01358 -10.01797 -10.01091 -9.99644 -9.97933 -9.96316 -9.96179 -9.95886 -9.95696 -9.91362 -1.02402 -0.96730 -0.94987 -0.92918 -0.92735 -0.88551 -0.85221 -0.81136 -0.75162 -0.72089 -0.71324 -0.64732 -0.64033 -0.61577 -0.58403 -0.55255 -0.54726 -0.53124 -0.51667 -0.48995 -0.48249 -0.47312 -0.46891 -0.44680 -0.44442 -0.43385 -0.41511 -0.40588 -0.40218 -0.38415 -0.37032 -0.35878 -0.35186 -0.34077 -0.33382 -0.31360 -0.30359 -0.30146 -0.28620 -0.27766 -0.27234 -0.26345 -0.24847 -0.24049 -0.23421 -0.22164 -0.22000 -0.21830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09848 -0.05584 -0.04059 -0.00177 0.04274 0.04901 0.05999 0.07216 0.07890 0.08373 0.09025 0.09483 0.10888 0.11325 0.11881 0.12058 0.12994 0.13780 0.13849 0.14700 0.15172 0.16918 0.17512 0.18787 0.19810 0.20351 0.20482 0.21980 0.22648 0.22897 0.23967 0.24440 0.24907 0.26125 0.26678 0.27587 0.28374 0.29378 0.29668 0.30550 0.31225 0.31740 0.32522 0.33467 0.34478 0.34572 0.37228 0.37350 0.37891 0.39040 0.39450 0.40000 0.41084 0.41737 0.42458 0.43017 0.43480 0.45146 0.46102 0.48500 0.49671 0.50552 0.50921 0.53797 0.54592 0.55337 0.57320 0.58875 0.59251 0.60901 0.63613 0.63836 0.64703 0.65921 0.66272 0.68302 0.70452 0.72193 0.73049 0.75587 0.78329 0.79631 0.80426 0.80899 0.82399 0.85197 0.86572 0.87834 0.89919 0.91461 0.92993 0.94464 0.95915 0.96423 0.98207 0.99567 1.01431 1.03147 1.03926 1.06031 1.07493 1.09342 1.10603 1.13509 1.14374 1.15316 1.18205 1.21385 1.22751 1.25766 1.30407 1.32268 1.40019 1.42451 1.44725 1.46432 1.55451 1.59462 1.74611 1.78084 22.30598 22.42293 22.45980 22.52071 22.54812 22.56731 22.60612 22.65253 22.67725 31.37943 31.43017 31.45933 31.50237 31.52564 31.54640 41.43848 41.53120 41.54237</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.251071 -0.436303 -0.456095 -0.174240 -0.045810 -0.088964 -0.031736 -0.068059 -0.602848 -0.104987 -0.078877 -0.506345 -0.046910 -0.403079 0.183523 -0.139299 0.216051 -0.337561 0.218677 0.265979 0.281159 0.251092 0.244376 0.234432 0.229531 0.350735 0.356425 0.249158 0.350360 0.340686</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.251071 -0.085568 -0.099670 -0.174240 -0.045810 -0.088964 -0.031736 -0.068059 0.088198 0.113690 0.187102 0.025906 0.197465 0.060885 0.183523 -0.139299 0.216051 -0.088403</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">-4.30780706e-01 -4.98688665e-01 -5.70296846e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13223749e+02 8.90931125e-02 1.43784642e+02 8.35053380e+00 1.32692882e+00 9.29719817e+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">-13.9794 -0.0004 0.0009 0.0010 2.5639 6.1216 27.4357 30.8613 55.0807</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">26.4391 30.8390 55.0698 97.4004 132.2520 135.7496 149.9970 186.6222 221.2258 240.5777 267.6554 281.0090 285.2189 328.6661 338.4920 364.4917 465.2624 503.6117 513.0273 535.4845 538.7846 555.7236 557.7903 558.6133 577.9529 613.1997 651.9098 664.3228 682.3676 703.3600 723.4044 806.2816 827.9150 860.6219 869.1889 907.2478 936.0615 941.6671 950.2453 960.4233 985.4109 996.8483 1030.7482 1058.0213 1061.5315 1068.4965 1134.5131 1148.2528 1179.2380 1190.2761 1214.6531 1232.0496 1253.7000 1257.6006 1279.6365 1282.0491 1288.5624 1312.6036 1320.9877 1322.0989 1356.3551 1357.7815 1378.3614 1383.5049 1401.0566 1412.7370 1447.1156 1467.4131 1474.1467 1542.5167 1577.0017 1635.7708 2951.1016 2975.9913 3011.5766 3044.7327 3069.5491 3099.8463 3118.5505 3170.7377 3480.4451 3534.1361 3575.7836 3688.3962</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">7.2212 5.9501 5.6613 4.5716 4.7913 4.2456 6.4443 5.9735 5.0803 4.4253 2.0748 3.4896 1.8947 4.2166 2.7402 4.9471 5.3064 8.7646 3.8223 2.7858 1.2826 1.2826 1.5585 1.8160 4.8982 7.8136 5.2164 6.9800 10.8048 7.0670 6.8291 11.9445 2.2140 7.6695 8.0432 2.4281 3.9748 1.4443 4.5437 2.4983 2.0426 5.1248 2.8037 1.8770 2.7665 4.6193 1.6393 2.5124 4.8091 4.2646 1.7637 3.1819 1.2064 1.2270 2.0659 1.1902 2.2933 1.2247 1.3954 4.5221 1.4516 1.4240 1.3862 1.4743 1.6160 5.3012 3.3283 1.0942 1.0826 8.8224 2.0026 2.4163 1.0834 1.0859 1.0627 1.0601 1.0887 1.1040 1.1052 1.0924 1.0653 1.0447 1.0666 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0030 0.0033 0.0101 0.0256 0.0494 0.0461 0.0854 0.1226 0.1465 0.1509 0.0876 0.1624 0.0908 0.2684 0.1850 0.3872 0.6768 1.3097 0.5927 0.4706 0.2194 0.2334 0.2857 0.3339 0.9640 1.7310 1.3062 1.8149 2.9642 2.0599 2.1056 4.5750 0.8941 3.3469 3.5802 1.1775 2.0520 0.7546 2.4173 1.3578 1.1686 3.0004 1.7551 1.2380 1.8367 3.1072 1.2431 1.9517 3.9402 3.5598 1.5331 2.8457 1.1172 1.1434 1.9931 1.1526 2.2435 1.2432 1.4347 4.6571 1.5734 1.5467 1.5517 1.6626 1.8690 6.2337 4.1065 1.3882 1.3861 12.3680 2.9343 3.8093 5.5590 5.6663 5.6789 5.7900 6.0437 6.2502 6.3327 6.4707 7.6034 7.6878 8.0350 8.8616</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.3594 0.3865 1.4717 11.3997 4.2316 1.4296 15.4254 1.7822 6.3592 0.7558 82.8496 14.0163 89.0345 43.8787 5.3345 7.1394 13.0862 1.7917 12.6324 58.9606 149.0718 74.7275 85.4824 81.6943 3.4333 6.4499 25.5321 21.6466 15.1427 2.1598 20.1272 7.6304 1.3381 41.5597 122.9870 19.6653 190.1535 11.2967 15.7943 3.4233 3.8204 62.6550 59.6582 11.9330 41.0993 34.4248 13.8554 1.4086 7.5219 12.6621 8.2075 75.3477 0.1742 23.2099 11.1536 52.1050 35.3936 51.8444 18.1922 86.9125 20.4329 20.1955 26.6576 1.2740 8.5521 45.1552 20.1150 14.3074 6.8746 137.4363 47.3648 562.3026 32.3551 44.9929 39.4976 6.9990 2.5387 21.4371 10.7394 14.4417 49.0922 144.2274 15.5370 53.3187</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.08 0.02 0.11 0.09 -0.06 -0.11 -0.07 0.12 -0.16 -0.01 -0.03 0.18 -0.05 -0.03 0.28 -0.05 -0.02 0.21 0.06 -0.01 -0.10 0.06 0.02 -0.23 0.00 0.03 -0.08 0.03 -0.05 -0.01 0.00 -0.05 0.16 0.06 -0.12 0.08 -0.04 0.03 -0.01 -0.11 0.11 -0.05 0.02 -0.02 0.04 0.00 0.00 0.06 0.02 0.02 -0.08 0.08 0.01 -0.23 0.00 -0.03 0.02 0.02 -0.05 0.23 0.10 -0.15 0.02 0.10 -0.18 0.13 -0.02 0.02 -0.05 -0.14 0.12 -0.01 -0.16 0.16 -0.05 0.06 -0.01 -0.17 -0.05 0.14 -0.21 0.11 0.02 -0.35 -0.03 0.02 0.03 0.02 0.04 -0.18 0.00 -0.17 -0.06 0.11 0.11 0.02 0.18 0.25 0.08 -0.03 -0.10 -0.06 -0.10 -0.10 -0.02 -0.13 -0.04 0.02 0.04 -0.02 -0.05 -0.02 0.08 0.04 -0.14 0.10 0.11 0.01 0.01 -0.01 -0.01 -0.14 -0.07 -0.03 -0.15 -0.05 0.09 -0.05 -0.01 0.09 0.08 0.02 -0.02 -0.04 -0.04 -0.08 -0.01 0.01 -0.08 0.06 0.05 0.04 0.05 -0.01 -0.11 0.07 0.00 0.02 -0.13 -0.08 0.03 -0.20 -0.14 -0.12 -0.21 0.00 0.21 -0.08 -0.02 -0.06 0.12 0.01 0.16 0.01 0.01 0.14 0.21 0.05 0.34 0.24 0.06 0.09 0.07 -0.03 -0.19 0.08 0.12 -0.14 0.15 0.14 -0.06 -0.14 -0.01 0.18 0.28 0.03 -0.04 -0.07 -0.03 -0.02 -0.03 0.10 -0.02 -0.03 0.02 -0.02 -0.01 -0.05 0.00 0.00 0.17 0.01 0.03 -0.01 0.01 0.04 -0.26 0.03 0.11 -0.03 -0.01 -0.04 0.03 0.04 0.03 0.01 -0.02 -0.07 0.03 -0.08 -0.15 -0.06 -0.01 -0.01 0.10 -0.01 0.00 -0.01 0.00 0.02 -0.09 0.01 0.02 0.12 -0.09 0.17 -0.16 0.01 -0.03 -0.02 0.11 0.01 0.02 0.01 0.03 0.01 0.02 -0.08 0.16 -0.11 -0.14 -0.20 -0.13 -0.28 -0.01 0.14 0.28 -0.03 -0.03 -0.11 0.10 0.01 0.03 0.18 0.00 0.03 -0.33 0.02 0.06 -0.32 0.03 0.12 0.08 0.12 0.16 0.03 -0.10 -0.21 -0.11 0.00 -0.06 -0.05 -0.01 -0.06 -0.08 -0.02 -0.04 -0.09 0.04 -0.03 -0.07 0.01 0.02 0.00 -0.07 0.03 0.14 0.00 0.08 0.07 -0.02 -0.04 0.07 -0.03 -0.11 0.05 0.03 0.11 0.05 0.03 0.07 0.05 0.01 -0.04 -0.06 -0.01 -0.03 -0.07 -0.02 0.00 0.02 0.04 0.00 -0.05 -0.13 0.15 0.11 -0.05 -0.05 0.15 0.03 -0.18 -0.09 -0.12 -0.22 0.14 0.02 0.11 0.03 0.24 0.01 0.19 -0.07 0.28 0.03 0.06 0.14 -0.07 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                        <array dataType="xsd:double" id="a1.45" size="3">0.000046333 0.000002334 -0.000024919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000125591 -0.000077193 0.000014995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000027092 0.000072393 -0.000077648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000038128 -0.000026926 -0.000028302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000018849 -0.000028288 0.000038259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000026270 -0.000016340 -0.000001840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000000842 0.000004772 0.000002236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000043179 0.000006643 -0.000069867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000012798 0.000004858 0.000010834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000020497 -0.000010154 0.000001711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000100748 0.000013443 -0.000020477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000046460 0.000017957 0.000027723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000008867 0.000012766 0.000028121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000000966 -0.000011923 -0.000009187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000002900 -0.000007925 0.000002796</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.959449"
                        y3="-1.300627"
                        z3="-1.638401"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.280248"
                        y3="-0.28081"
                        z3="0.828494"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.268133"
                        y3="0.057703"
                        z3="-0.464047"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.244811"
                        y3="-1.287189"
                        z3="0.020458"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.477542"
                        y3="-1.583134"
                        z3="0.467956"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.994446"
                        y3="1.839286"
                        z3="-0.627698"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.164667"
                        y3="1.054332"
                        z3="0.242908"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.500146"
                        y3="-1.112731"
                        z3="1.113173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.222945"
                        y3="-0.09137"
                        z3="-1.302871"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.957946"
                        y3="0.728661"
                        z3="-0.917625"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7986"
                        y3="-0.142649"
                        z3="-1.892166"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.942129"
                        y3="0.068534"
                        z3="0.210935"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.124164"
                        y3="0.634929"
                        z3="0.999309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.530549"
                        y3="0.59596"
                        z3="-0.30091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.288486"
                        y3="-0.455409"
                        z3="0.282301"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.666325"
                        y3="-0.186496"
                        z3="0.556089"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.318668"
                        y3="1.975761"
                        z3="-0.31911"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.761433"
                        y3="0.815578"
                        z3="-1.65605"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.629923"
                        y3="1.696268"
                        z3="-1.331728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.455496"
                        y3="-1.189945"
                        z3="-1.873812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.746127"
                        y3="0.2363"
                        z3="-2.924006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.612717"
                        y3="-0.908841"
                        z3="0.625202"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.446509"
                        y3="1.599077"
                        z3="0.57443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.877731"
                        y3="0.776492"
                        z3="2.06851"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.814813"
                        y3="-1.250137"
                        z3="-1.130643"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.196566"
                        y3="-1.032137"
                        z3="1.467831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.767724"
                        y3="2.94632"
                        z3="-0.549778"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.15379"
                        y3="-2.039108"
                        z3="1.354947"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.471792"
                        y3="-0.857966"
                        z3="1.282558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1346999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,18,10,13,11,16,17,15,9,8,7,6,5,4,3,2,1/CRV:3.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:30OOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;;;s2;s1s4;s10s11;s1s10;s3s13;s4s7;s6s15;s8s9s16;s7s8;s10;s11;s12;s12;s13;s14;s14;s2;s3;s18;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
