<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-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="-0.91249"
                        y3="4.17311"
                        z3="-0.52202"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.25907"
                        y3="3.23175"
                        z3="-2.45097"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2036"
                        y3="0.88092"
                        z3="-0.81841"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.79431"
                        y3="0.68259"
                        z3="1.48106"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.67395"
                        y3="-2.05252"
                        z3="0.40849"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.59319"
                        y3="-0.77646"
                        z3="2.26693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.51527"
                        y3="-2.14156"
                        z3="-0.95489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90553"
                        y3="1.80474"
                        z3="-0.5197"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.27144"
                        y3="1.24566"
                        z3="-0.96314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.58438"
                        y3="-0.09275"
                        z3="-0.34896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.97652"
                        y3="0.30415"
                        z3="0.17088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.98583"
                        y3="-0.64793"
                        z3="-0.15372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.63309"
                        y3="3.09123"
                        z3="-1.3134"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.03582"
                        y3="-1.13929"
                        z3="-1.16722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.45455"
                        y3="-0.29809"
                        z3="1.03289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.76354"
                        y3="-1.15097"
                        z3="0.9530"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51344"
                        y3="-1.31182"
                        z3="-1.31511"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.35558"
                        y3="-2.37873"
                        z3="-0.60547"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.77282"
                        y3="-1.54006"
                        z3="1.5876"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.22502"
                        y3="-2.58216"
                        z3="0.77141"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.60547"
                        y3="0.13133"
                        z3="2.44725"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.92685"
                        y3="2.05043"
                        z3="0.5877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3201"
                        y3="1.18636"
                        z3="-2.07207"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.06894"
                        y3="1.96857"
                        z3="-0.67452"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.27172"
                        y3="0.53528"
                        z3="-1.77435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.14203"
                        y3="-0.99253"
                        z3="-2.23998"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.09172"
                        y3="0.50348"
                        z3="1.67723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.19253"
                        y3="-1.1956"
                        z3="-2.33859"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70643"
                        y3="-3.18799"
                        z3="-1.2443"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.66623"
                        y3="-1.69615"
                        z3="2.6605"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.37894"
                        y3="-2.59626"
                        z3="0.88788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.47257"
                        y3="-3.54823"
                        z3="1.20685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.41695"
                        y3="0.47583"
                        z3="3.47926"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.75022"
                        y3="5.04437"
                        z3="-0.97889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C14H13N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.1820999999998</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/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/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-32387.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=000243944.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">000243944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="36">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 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 34 13 8 11 25 11 21 7 16 31 16 21 17 9 13 22 10 23 24 14 15 12 16 17 18 26 19 27 28 20 29 20 30 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3692 0.9971 1.2057 1.4741 1.3816 1.0188 1.3759 1.3767 1.3755 1.3922 1.0112 1.3768 1.3536 1.3498 1.5411 1.536 1.1345 1.5055 1.1116 1.1144 1.4031 1.403 1.425 1.4432 1.438 1.3979 1.088 1.397 1.0906 1.0789 1.3979 1.0891 1.3988 1.0894 1.0882 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 8 8 11 11 7 7 16 16 5 3 3 3 9 9 13 8 8 8 10 10 23 9 9 14 3 3 4 11 11 16 1 1 2 10 10 18 10 10 19 5 5 6 7 7 12 14 14 20 15 15 20 18 18 19 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">34 11 25 25 21 16 31 31 21 17 9 13 22 13 22 22 10 23 24 23 24 24 14 15 15 4 12 12 16 17 17 2 8 8 18 26 26 19 27 27 6 12 12 12 28 28 20 29 29 20 30 30 19 32 32 6 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">113.104 122.512 116.941 119.5282 118.6942 110.7425 121.0339 128.2235 113.568 108.0812 112.4101 106.6635 110.344 108.2028 110.0459 109.0464 112.9154 110.1947 108.9304 110.5155 108.8018 105.1684 119.4769 120.8427 119.6692 119.5355 120.8016 119.637 116.0974 138.7906 105.112 121.0994 109.0835 129.8049 120.0394 120.3875 119.5729 120.0081 120.3391 119.6466 129.0733 106.1522 124.7745 109.9121 122.6945 127.3933 120.2301 119.7901 119.9798 120.2849 119.7455 119.9696 119.768 120.1365 120.0954 127.2277 115.4928 117.2794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">34 34 11 11 11 25 25 25 8 8 25 25 21 21 11 11 16 31 7 7 31 31 21 21 16 16 5 5 3 3 3 13 13 13 22 22 22 3 3 9 9 22 22 8 8 23 23 24 24 9 9 15 15 9 9 14 14 3 3 4 4 11 11 17 17 11 11 16 16 10 10 26 26 10 10 27 27 14 14 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">13 13 8 8 8 8 8 8 11 11 11 11 11 11 21 21 7 7 16 16 16 16 16 16 21 21 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">2 8 9 13 22 9 13 22 4 12 4 12 3 12 6 33 17 17 6 12 6 12 5 12 4 33 12 28 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 14 15 14 15 14 15 18 26 18 26 19 27 19 27 16 17 16 17 5 6 5 6 7 28 7 28 20 29 20 29 20 30 20 30 19 32 19 32 18 32 18 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-1.5013 179.6537 -116.3104 125.2557 6.943 52.0751 -66.3588 175.3285 -5.7876 176.0705 -173.8838 7.9743 -177.7627 0.401 -0.4098 179.7042 -0.0124 -179.9011 -179.9522 0.0536 -0.0735 179.9323 -179.9788 0.0143 0.1919 -179.9239 -0.0352 179.8268 56.7779 -67.3404 177.7687 174.3018 50.1835 -64.7073 -66.6422 169.2395 54.3486 -137.9329 43.3545 100.9134 -77.7993 -18.7731 162.5143 -131.5641 49.6581 -7.6221 173.6001 107.3719 -71.4059 -178.7091 1.1289 0.0832 179.9212 178.8397 -2.0616 0.0643 179.163 177.9217 -1.9729 -0.2184 179.8871 -179.999 0.0065 -0.071 179.9346 179.9685 0.1147 0.0666 -179.7872 -0.1206 179.9482 -179.96 0.1089 -0.1752 179.7299 -179.2802 0.6249 0.0103 -179.8837 179.9413 0.0473 0.1379 -179.968 -179.767 0.1271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 60511 LenC2= 10374 LenP2D= 33680.</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= 236 RedAO= T EigKep= 9.33D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 16 out of a maximum of 189</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="96">0.00037 0.00184 0.00246 0.00380 0.00983 0.01523 0.01650 0.01701 0.01751 0.01802 0.01840 0.01913 0.02035 0.02058 0.02083 0.02089 0.02104 0.02111 0.02115 0.02117 0.02121 0.02146 0.02308 0.03615 0.03927 0.03994 0.04274 0.04640 0.05205 0.05251 0.05517 0.06669 0.09608 0.12783 0.13950 0.15279 0.15981 0.15999 0.16000 0.16000 0.16003 0.16023 0.16026 0.16340 0.17476 0.18279 0.21826 0.21991 0.22012 0.22465 0.23215 0.23456 0.24138 0.24178 0.24612 0.24766 0.25128 0.25595 0.26582 0.29285 0.29845 0.30786 0.31687 0.32129 0.32519 0.33109 0.33345 0.34819 0.34888 0.34935 0.34969 0.35043 0.35158 0.36102 0.36577 0.39782 0.40620 0.41642 0.41796 0.44488 0.45239 0.45297 0.45777 0.45871 0.45886 0.46188 0.46907 0.48123 0.48263 0.48992 0.49745 0.51049 0.52659 0.53331 0.60377 0.93671</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.76108110D-08.</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">0.00210661 0.00000171 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 R33 R34 R35 R36 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 A56 A57 A58 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 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.63625 1.88174 2.36251 2.76287 2.60057 1.93008 2.59306 2.59065 2.64272 2.60838 1.92322 2.58692 2.57037 2.57373 2.95784 2.89186 2.08461 2.88072 2.09323 2.09307 2.67948 2.68108 2.71030 2.70844 2.71335 2.67102 2.07393 2.66848 2.07063 2.05771 2.67071 2.07090 2.67268 2.07073 2.07055 2.06770 1.91780 2.14791 2.04987 2.06816 2.07098 1.96515 2.08605 2.23198 1.95404 1.83237 1.97752 1.90627 1.86318 1.89466 1.91967 1.90132 2.00018 1.90094 1.86237 1.90973 1.92304 1.86224 2.08633 2.12671 2.06920 2.07099 2.13020 2.08199 2.01618 2.42848 1.83853 2.14587 1.93797 2.19860 2.11138 2.08474 2.08706 2.10492 2.09769 2.08031 2.22904 1.84676 2.20739 1.94197 2.06899 2.27223 2.09468 2.09202 2.09648 2.10145 2.08751 2.09421 2.08470 2.09925 2.09922 2.23580 2.01783 2.02956 -0.00179 -3.10407 -2.10878 2.06011 0.00695 1.23462 -0.87968 -2.93284 0.06849 -3.07697 3.00628 -0.13918 3.13747 -0.00036 -0.00074 3.13931 0.00018 -3.14124 3.14080 -0.00047 -0.00098 3.14093 -3.14102 0.00019 0.00081 -3.13922 0.00020 -3.14044 0.98563 -1.15971 3.11926 3.10646 0.96112 -1.04310 -1.09798 3.03986 1.03565 -2.85762 0.32472 1.26162 -1.83922 -0.82862 2.35373 -2.39118 0.79774 -0.25058 2.93834 1.79167 -1.30260 -3.08781 0.05159 0.00801 -3.13577 3.08819 -0.07824 -0.00652 3.11023 -3.13653 0.00211 0.00117 3.13981 3.14015 -0.00113 0.00055 -3.14072 -3.13931 0.00118 -0.00048 3.14001 -0.00314 3.14109 3.14065 0.00170 0.00018 3.13647 -3.11681 0.01947 -0.00333 -3.13897 3.13561 -0.00003 0.00480 3.14044 -3.13147 0.00417</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00014 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00007 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00005 0.00000 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00005 -0.00005 -0.00002 -0.00022 -0.00002 -0.00003 0.00007 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00011 0.00013 0.00003 -0.00006 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00004 0.00026 -0.00019 0.00001 0.00007 -0.00010 0.00004 0.00002 -0.00010 -0.00005 0.00024 -0.00011 0.00021 -0.00015 -0.00015 -0.00026 -0.00002 -0.00011 0.00008 0.00020 0.00012 0.00008 -0.00007 -0.00001 -0.00005 0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00026 -0.00036 -0.00141 -0.00182 -0.00171 -0.00197 -0.00238 -0.00227 0.00045 0.00031 0.00107 0.00092 -0.00028 -0.00014 0.00026 -0.00029 0.00003 0.00005 0.00009 0.00003 0.00006 0.00000 -0.00001 0.00007 -0.00021 0.00034 -0.00007 -0.00009 0.00000 0.00008 0.00001 0.00042 0.00051 0.00044 0.00028 0.00036 0.00029 0.00008 -0.00002 -0.00015 -0.00025 0.00000 -0.00010 0.00052 0.00038 0.00038 0.00024 0.00069 0.00056 -0.00017 -0.00015 -0.00004 -0.00002 0.00016 0.00025 0.00002 0.00012 0.00017 0.00038 0.00002 0.00023 0.00008 0.00002 -0.00006 -0.00013 -0.00011 -0.00009 0.00009 0.00011 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00009 -0.00007 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00023 0.00002 -0.00007 0.00009 0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00030 0.00008 0.00005 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00016 -0.00002 0.00010 -0.00014 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00027 0.00009 -0.00039 0.00007 0.00015 -0.00003 -0.00001 -0.00008 -0.00012 -0.00012 0.00015 -0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00012 0.00014 0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00012 -0.00026 -0.00086 -0.00120 -0.00073 -0.00049 -0.00083 -0.00036 0.00056 0.00037 0.00021 0.00002 -0.00006 0.00012 -0.00004 0.00001 -0.00013 -0.00008 0.00000 0.00022 -0.00005 0.00016 0.00022 -0.00004 -0.00001 -0.00006 -0.00002 0.00011 0.00039 0.00024 0.00032 0.00057 0.00042 0.00049 0.00030 0.00015 0.00023 -0.00100 -0.00115 -0.00119 -0.00134 -0.00123 -0.00138 -0.00254 -0.00250 -0.00230 -0.00227 -0.00249 -0.00246 0.00010 0.00009 0.00007 0.00007 -0.00012 -0.00016 -0.00009 -0.00012 0.00004 0.00021 -0.00016 0.00002 -0.00010 0.00012 -0.00022 0.00000 -0.00001 -0.00016 0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00006 0.00005 -0.00006 -0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00006 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00018 -0.00003 -0.00009 -0.00013 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00004 -0.00020 0.00020 0.00008 -0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00004 -0.00005 0.00005 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00036 -0.00033 -0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00005 -0.00002 0.00022 -0.00011 0.00048 -0.00007 -0.00054 -0.00019 0.00013 -0.00014 0.00007 0.00013 0.00001 -0.00004 0.00008 -0.00004 -0.00010 0.00012 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00019 0.00019 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00038 -0.00062 -0.00227 -0.00302 -0.00244 -0.00246 -0.00321 -0.00262 0.00101 0.00067 0.00128 0.00094 -0.00035 -0.00002 0.00022 -0.00028 -0.00010 -0.00003 0.00009 0.00024 0.00001 0.00016 0.00022 0.00003 -0.00022 0.00028 -0.00009 0.00002 0.00039 0.00032 0.00033 0.00099 0.00093 0.00093 0.00058 0.00052 0.00052 -0.00092 -0.00116 -0.00135 -0.00159 -0.00123 -0.00147 -0.00202 -0.00212 -0.00192 -0.00203 -0.00180 -0.00190 -0.00007 -0.00006 0.00003 0.00005 0.00003 0.00009 -0.00007 -0.00001 0.00021 0.00059 -0.00014 0.00025 -0.00002 0.00013 -0.00028 -0.00013 -0.00012 -0.00025 0.00024 0.00011 0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.63643 1.88171 2.36242 2.76274 2.60059 1.93006 2.59310 2.59064 2.64273 2.60838 1.92322 2.58688 2.57038 2.57369 2.95764 2.89206 2.08470 2.88070 2.09323 2.09302 2.67948 2.68111 2.71026 2.70840 2.71341 2.67100 2.07395 2.66849 2.07066 2.05771 2.67073 2.07090 2.67267 2.07073 2.07056 2.06768 1.91778 2.14792 2.05022 2.06782 2.07096 1.96518 2.08600 2.23200 1.95402 1.83233 1.97751 1.90649 1.86307 1.89514 1.91960 1.90078 1.99999 1.90107 1.86223 1.90980 1.92316 1.86225 2.08630 2.12679 2.06916 2.07089 2.13032 2.08197 2.01620 2.42849 1.83850 2.14587 1.93779 2.19879 2.11141 2.08472 2.08706 2.10494 2.09772 2.08026 2.22901 1.84676 2.20741 1.94201 2.06899 2.27219 2.09469 2.09202 2.09648 2.10145 2.08750 2.09422 2.08469 2.09925 2.09924 2.23580 2.01781 2.02958 -0.00217 -3.10470 -2.11105 2.05709 0.00451 1.23217 -0.88289 -2.93546 0.06951 -3.07630 3.00756 -0.13825 3.13712 -0.00038 -0.00051 3.13903 0.00008 -3.14127 3.14089 -0.00023 -0.00097 3.14110 -3.14080 0.00022 0.00059 -3.13894 0.00010 -3.14042 0.98602 -1.15939 3.11959 3.10745 0.96204 -1.04217 -1.09740 3.04037 1.03617 -2.85854 0.32356 1.26027 -1.84081 -0.82985 2.35225 -2.39320 0.79562 -0.25250 2.93632 1.78987 -1.30450 -3.08788 0.05153 0.00804 -3.13573 3.08823 -0.07815 -0.00658 3.11022 -3.13632 0.00270 0.00103 3.14006 3.14013 -0.00100 0.00027 -3.14085 -3.13943 0.00093 -0.00024 3.14012 -0.00311 3.14109 3.14066 0.00167 0.00022 3.13651 -3.11683 0.01945 -0.00338 -3.13900 3.13559 -0.00002 0.00482 3.14044 -3.13144 0.00417</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">0.000137 0.000015 0.009880 0.002106</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.776870e-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="36">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 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 34 13 8 11 25 11 21 7 16 31 16 21 17 9 13 22 10 23 24 14 15 12 16 17 18 26 19 27 28 20 29 20 30 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.395 0.9958 1.2502 1.462 1.3762 1.0214 1.3722 1.3709 1.3985 1.3803 1.0177 1.3689 1.3602 1.362 1.5652 1.5303 1.1031 1.5244 1.1077 1.1076 1.4179 1.4188 1.4342 1.4332 1.4358 1.4134 1.0975 1.4121 1.0957 1.0889 1.4133 1.0959 1.4143 1.0958 1.0957 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 8 8 11 11 7 7 16 16 5 3 3 3 9 9 13 8 8 8 10 10 23 9 9 14 3 3 4 11 11 16 1 1 2 10 10 18 10 10 19 5 5 6 7 7 12 14 14 20 15 15 20 18 18 19 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">34 11 25 25 21 16 31 31 21 17 9 13 22 13 22 22 10 23 24 23 24 24 14 15 15 4 12 12 16 17 17 2 8 8 18 26 26 19 27 27 6 12 12 12 28 28 20 29 29 20 30 30 19 32 32 6 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">109.882 123.0659 117.4487 118.4968 118.6584 112.5948 119.5221 127.8831 111.9581 104.9873 113.3037 109.2214 106.7521 108.5561 109.9888 108.9375 114.6018 108.9159 106.7057 109.4193 110.1818 106.6985 119.538 121.8516 118.5564 118.6588 122.0515 119.2893 115.5184 139.1416 105.3398 122.9491 111.0377 125.9704 120.9733 119.4468 119.5798 120.6031 120.1888 119.193 127.7143 105.8116 126.4741 111.2665 118.5445 130.189 120.0165 119.8639 120.1194 120.4043 119.6057 119.9892 119.4445 120.278 120.2766 128.1017 115.6131 116.2851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">34 34 11 11 11 25 25 25 8 8 25 25 21 21 11 11 16 31 7 7 31 31 21 21 16 16 5 5 3 3 3 13 13 13 22 22 22 3 3 9 9 22 22 8 8 23 23 24 24 9 9 15 15 9 9 14 14 3 3 4 4 11 11 17 17 11 11 16 16 10 10 26 26 10 10 27 27 14 14 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">13 13 8 8 8 8 8 8 11 11 11 11 11 11 21 21 7 7 16 16 16 16 16 16 21 21 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">2 8 9 13 22 9 13 22 4 12 4 12 3 12 6 33 17 17 6 12 6 12 5 12 4 33 12 28 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 14 15 14 15 14 15 18 26 18 26 19 27 19 27 16 17 16 17 5 6 5 6 7 28 7 28 20 29 20 29 20 30 20 30 19 32 19 32 18 32 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-0.1023 -177.8504 -120.824 118.0355 0.398 70.7387 -50.4018 -168.0394 3.9243 -176.2976 172.2472 -7.9747 179.7636 -0.0208 -0.0423 179.869 0.0104 -179.9799 179.9543 -0.0272 -0.0563 179.9621 -179.9673 0.0106 0.0466 -179.8642 0.0112 -179.9338 56.4726 -66.4467 178.7205 177.9871 55.0679 -59.765 -62.9098 174.171 59.3382 -163.7298 18.6052 72.2853 -105.3797 -47.4763 134.8586 -137.0046 45.7072 -14.3571 168.3547 102.6549 -74.6332 -176.9186 2.9558 0.459 -179.6666 176.9405 -4.4831 -0.3734 178.2031 -179.7098 0.1211 0.0669 179.8978 179.9171 -0.0647 0.0318 -179.95 -179.8691 0.0676 -0.0274 179.9094 -0.18 179.9714 179.9457 0.0972 0.0103 179.7063 -178.5802 1.1158 -0.1908 -179.8497 179.6574 -0.0015 0.275 179.9339 -179.4198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.912486"
                                 y3="4.173111"
                                 z3="-0.522023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.259066"
                                 y3="3.231747"
                                 z3="-2.450974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.203604"
                                 y3="0.880917"
                                 z3="-0.818413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.794311"
                                 y3="0.68259"
                                 z3="1.481062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.673952"
                                 y3="-2.052515"
                                 z3="0.408485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.593191"
                                 y3="-0.776461"
                                 z3="2.266928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.515269"
                                 y3="-2.141559"
                                 z3="-0.954885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.905529"
                                 y3="1.804742"
                                 z3="-0.519704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.271442"
                                 y3="1.24566"
                                 z3="-0.963139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.584375"
                                 y3="-0.092748"
                                 z3="-0.348956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.976521"
                                 y3="0.304153"
                                 z3="0.170881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.985825"
                                 y3="-0.647934"
                                 z3="-0.153724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.633091"
                                 y3="3.091229"
                                 z3="-1.313397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.035821"
                                 y3="-1.13929"
                                 z3="-1.167222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.454554"
                                 y3="-0.298092"
                                 z3="1.032893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.763541"
                                 y3="-1.150968"
                                 z3="0.953001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.513435"
                                 y3="-1.311819"
                                 z3="-1.31511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.355577"
                                 y3="-2.378734"
                                 z3="-0.605472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.772819"
                                 y3="-1.540063"
                                 z3="1.587599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.225017"
                                 y3="-2.582161"
                                 z3="0.771407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.605468"
                                 y3="0.131331"
                                 z3="2.44725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.926846"
                                 y3="2.05043"
                                 z3="0.5877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.320102"
                                 y3="1.186356"
                                 z3="-2.07207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.068937"
                                 y3="1.968573"
                                 z3="-0.674515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.271716"
                                 y3="0.535275"
                                 z3="-1.774354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.142029"
                                 y3="-0.992529"
                                 z3="-2.239984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.091718"
                                 y3="0.503477"
                                 z3="1.677232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.192529"
                                 y3="-1.195596"
                                 z3="-2.33859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.706425"
                                 y3="-3.187991"
                                 z3="-1.244296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.66623"
                                 y3="-1.696148"
                                 z3="2.6605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.378942"
                                 y3="-2.596261"
                                 z3="0.887876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.472565"
                                 y3="-3.548231"
                                 z3="1.206847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.41695"
                                 y3="0.475834"
                                 z3="3.479257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.750223"
                                 y3="5.044374"
                                 z3="-0.978889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.1820999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.243652 0.000000 3.488846 2.899262 0.000000 4.371412 4.802990 2.382405 0.000000 7.788432 7.181125 4.706763 4.113825 0.000000 6.675798 6.816135 4.239853 2.445891 2.500034 0.000000 7.724470 6.734709 4.485656 4.616629 1.375459 3.618536 0.000000 2.368380 2.486777 1.474061 2.855126 6.059011 5.164201 5.941896 0.000000 3.257501 3.194973 2.505960 3.961061 6.935922 6.179560 6.705173 1.541079 0.000000 4.585054 4.569224 2.990191 3.919902 6.601595 5.841019 6.463005 2.539320 1.505485 0.000000 4.360883 4.119661 1.381579 1.375859 3.589773 2.859154 3.700554 2.504154 3.566749 3.620461 0.000000 5.637227 5.036747 2.440391 2.421265 2.266870 2.498994 2.282975 3.809132 4.729183 4.607936 1.424968 0.000000 1.369234 1.205704 2.414653 3.955758 6.926298 6.179535 6.687263 1.535975 2.492589 3.856860 3.544252 4.710085 0.000000 5.757294 5.335199 3.833638 5.000257 6.952545 6.603848 6.630717 3.691172 2.512750 1.403073 4.469109 5.146410 4.867419 0.000000 4.978694 5.423768 3.447202 3.423115 6.405191 5.218372 6.556555 3.038412 2.529989 1.403042 3.588599 4.609492 4.506695 2.426106 0.000000 6.635864 6.319129 3.717491 2.742016 1.392168 1.376837 2.277366 4.936310 5.896310 5.604920 2.433625 1.443165 5.888116 6.174794 5.287939 0.000000 6.515396 5.442512 3.223371 3.840785 2.205949 3.622701 1.349778 4.694139 5.436877 5.329846 2.679858 1.438031 5.411789 5.553907 5.587636 2.287521 0.000000 6.993020 6.668715 4.830987 5.562994 7.109768 6.797485 6.883812 4.848872 3.799935 2.426167 5.154385 5.632967 6.150901 1.397866 2.797348 6.432717 6.007262 0.000000 6.368022 6.737893 4.528701 4.204278 6.573718 5.462476 6.809264 4.372095 3.810236 2.424970 4.412003 5.145172 5.868823 2.796217 1.396955 5.586179 6.035089 2.419202 0.000000 7.256339 7.278883 5.126000 5.226587 6.928781 6.272853 6.971777 5.127564 4.309312 2.804071 5.132676 5.634712 6.576613 2.424037 2.424657 6.159880 6.236758 1.397936 1.398793 0.000000 5.611832 6.089472 3.632032 1.376729 3.633782 1.353587 4.515295 4.231811 5.282321 5.042198 2.367973 2.741713 5.283428 6.018343 4.320716 2.284339 4.130670 6.342831 4.764657 5.788357 0.000000 2.395301 3.327909 2.150077 2.373070 6.167140 4.816823 6.299581 1.134531 2.204698 2.866695 2.616491 4.039125 2.187173 4.207356 2.836837 4.899117 5.173097 5.190365 4.159213 5.174576 3.681505 0.000000 3.647565 2.928321 2.834438 4.751641 7.250664 6.842514 6.809895 2.189351 1.111581 2.162191 4.083728 5.058229 2.655208 2.596080 3.444192 6.360626 5.493355 3.991614 4.586010 4.806865 6.078440 3.124446 0.000000 3.087640 3.556233 3.451554 4.607054 7.925187 6.946005 7.766824 2.175119 1.114408 2.142390 4.455415 5.715588 2.757149 3.146851 2.903529 6.811618 6.506475 4.357294 4.185137 4.777471 5.913623 2.487658 1.767987 0.000000 4.025484 2.830284 1.018789 3.300385 4.799651 4.841679 4.284578 2.138130 2.762312 3.253218 2.081852 2.639052 2.750283 3.756671 4.000960 4.060920 2.940742 4.797394 4.987880 5.331646 4.445673 3.051482 2.688877 3.797888 0.000000 5.882694 5.118642 4.089489 5.669831 7.388881 7.297376 6.876872 3.973163 2.719880 2.167157 4.945312 5.546721 4.881640 1.087951 3.415639 6.715357 5.739478 2.153787 3.884135 3.406214 6.765497 4.707699 2.334802 3.350248 3.768906 0.000000 4.437739 5.276756 3.411628 2.898228 6.433177 4.892275 6.735173 2.815468 2.748581 2.168786 3.423874 4.615680 4.215200 3.417738 1.090567 5.180274 5.784189 3.887829 2.155919 3.409699 3.794813 2.221952 3.817820 2.938057 4.183333 4.322704 0.000000 6.462511 5.062046 3.252486 4.480216 3.236564 4.641875 2.135211 4.680634 5.270544 5.290910 3.166286 2.261924 5.235649 5.358257 5.811006 3.341050 1.078888 5.931694 6.339424 6.398785 5.000964 5.369391 5.109654 6.361143 2.646469 5.339332 6.112974 0.000000 7.906554 7.386027 5.659127 6.531891 7.647938 7.604560 7.302852 5.770393 4.668564 3.411914 6.010639 6.327950 6.991335 2.157041 3.886423 7.130080 6.497053 1.089076 3.406892 2.159130 7.270600 6.206716 4.662833 5.226968 5.474420 2.475882 4.976901 6.321770 0.000000 6.903062 7.497050 5.194232 4.361744 6.737691 5.353712 7.174979 5.046781 4.684106 3.410926 4.844486 5.537168 6.545570 3.885633 2.156032 5.717971 6.540804 3.407007 1.089422 2.160077 4.651081 4.621559 5.552103 4.971386 5.768770 4.973551 2.476940 6.989205 4.307555 0.000000 8.706976 8.162396 5.695229 4.894110 1.011181 2.898683 2.085294 7.019668 7.900267 7.502341 4.528019 3.256980 7.893898 7.831022 7.211053 2.168556 3.159597 7.880367 7.263116 7.604864 4.190891 7.059265 8.242977 8.874101 5.810619 8.301835 7.218095 4.141539 8.382688 7.320304 0.000000 8.316377 8.347115 6.101905 6.015087 7.344879 6.752768 7.448600 6.182635 5.397493 3.892270 5.975655 6.329052 7.648312 3.410271 3.410280 6.685830 6.869789 2.160072 2.160406 1.088200 6.392511 6.181346 5.873311 5.842736 6.291440 4.303662 4.306314 7.085076 2.488487 2.488673 7.915438 0.000000 5.925063 6.750683 4.484001 2.103143 4.573428 2.102743 5.560153 4.811610 5.825097 5.566786 3.341976 3.845130 5.832023 6.635176 4.644588 3.292683 5.232966 6.900042 5.019599 6.183174 1.104201 4.041514 6.729609 6.293272 5.377316 7.459899 3.944466 6.102667 7.873026 4.696832 4.992637 6.727875 0.000000 0.997073 2.386187 4.274332 5.240430 8.477262 7.456263 8.356592 3.275696 4.092015 5.490988 5.174293 6.369398 1.985042 6.595235 5.957680 7.379770 7.153020 7.875903 7.350685 8.206837 6.436280 3.383651 4.306259 3.863888 4.691385 6.614778 5.429027 7.031771 8.751080 7.896257 9.390019 9.274775 6.741162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3456356 0.2530486 0.1876777</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.00578 -14.00198 -10.04864 -10.00427 -9.98578 -9.97111 -9.96879 -9.94302 -9.92878 -9.92181 -9.91823 -9.90653 -9.90609 -9.90528 -9.90473 -9.90264 -1.05108 -0.98274 -0.96408 -0.91613 -0.87929 -0.81146 -0.79059 -0.76486 -0.74794 -0.72211 -0.68731 -0.68202 -0.62383 -0.62060 -0.60460 -0.57489 -0.56562 -0.55419 -0.54227 -0.53277 -0.48775 -0.48053 -0.46396 -0.45762 -0.44993 -0.43346 -0.43088 -0.42239 -0.41909 -0.40786 -0.40439 -0.39810 -0.39229 -0.38172 -0.37783 -0.37141 -0.36461 -0.34635 -0.33919 -0.32483 -0.31790 -0.30479 -0.29989 -0.29279 -0.25798 -0.25570 -0.25208 -0.24525 -0.23841 -0.23180 -0.22529 -0.21001 -0.20375</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.237946"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="N"
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 z3="-1.255787">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.289256"
                                 y3="-1.083186"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.463604"
                                 y3="-0.379375"
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                           </atom>
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                                 id="a16"
                                 x3="2.920548"
                                 y3="-1.081736"
                                 z3="0.949672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.762129"
                                 y3="-1.213991"
                                 z3="-1.322348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.735407"
                                 y3="-2.303957"
                                 z3="-0.575848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.906638"
                                 y3="-1.598779"
                                 z3="1.610177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.546899"
                                 y3="-2.565368"
                                 z3="0.800194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.650231"
                                 y3="0.063576"
                                 z3="2.429928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.802264"
                                 y3="1.922294"
                                 z3="0.564669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.289053"
                                 y3="1.15124"
                                 z3="-2.047895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.969096"
                                 y3="2.018923"
                                 z3="-0.653803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.483642"
                                 y3="0.637766"
                                 z3="-1.796079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.438528"
                                 y3="-0.88802"
                                 z3="-2.200878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.949046"
                                 y3="0.345478"
                                 z3="1.693346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.501047"
                                 y3="-1.131971"
                                 z3="-2.376291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.225123"
                                 y3="-3.047493"
                                 z3="-1.214809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.747336"
                                 y3="-1.796183"
                                 z3="2.676193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.628473"
                                 y3="-2.403908"
                                 z3="0.917847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.888861"
                                 y3="-3.511292"
                                 z3="1.234732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.419867"
                                 y3="0.358857"
                                 z3="3.458018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.141169"
                                 y3="4.929654"
                                 z3="-1.244291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.1820999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.325142 0.000000 3.655778 2.796831 0.000000 4.658934 4.560787 2.363894 0.000000 8.023936 6.815228 4.703222 4.085775 0.000000 6.989927 6.489897 4.246565 2.455754 2.467989 0.000000 7.967521 6.438083 4.537423 4.644106 1.398465 3.636791 0.000000 2.412620 2.480376 1.462048 2.833251 6.039339 5.159202 5.981391 0.000000 3.019650 3.413880 2.529451 3.960959 7.031146 6.237424 6.873865 1.565219 0.000000 4.424575 4.776900 3.063791 3.977476 6.834821 5.994900 6.777003 2.600079 1.524414 0.000000 4.595753 3.871591 1.376160 1.372188 3.573269 2.871422 3.736399 2.495380 3.621644 3.766216 0.000000 5.873705 4.741813 2.458797 2.421884 2.244434 2.502176 2.309798 3.816509 4.835994 4.837209 1.434232 0.000000 1.395044 1.250185 2.439796 3.919503 6.860122 6.134731 6.679813 1.530307 2.513216 3.906913 3.516399 4.681220 0.000000 5.554508 5.647841 4.003050 5.147828 7.399392 6.901996 7.171729 3.792268 2.542748 1.417919 4.733875 5.547967 4.963404 0.000000 4.950874 5.549353 3.484240 3.457330 6.572545 5.329022 6.799190 3.104259 2.572827 1.418768 3.696747 4.782250 4.558081 2.438580 0.000000 6.894175 5.971151 3.713501 2.724691 1.380294 1.368940 2.311753 4.917739 5.970362 5.800960 2.425351 1.433247 5.827758 6.549195 5.430747 0.000000 6.716786 5.167666 3.258427 3.840383 2.189918 3.616366 1.361960 4.717647 5.587474 5.617002 2.689560 1.435844 5.398208 6.055815 5.800487 2.281373 0.000000 6.841656 6.978792 5.037426 5.776681 7.710581 7.209174 7.574842 4.978623 3.850914 2.463966 5.490614 6.140758 6.270083 1.413441 2.823759 6.937057 6.630480 0.000000 6.357827 6.896008 4.630984 4.331885 6.916257 5.715240 7.219019 4.472077 3.866918 2.459020 4.620638 5.453706 5.950631 2.815620 1.412098 5.887248 6.393957 2.441893 0.000000 7.188137 7.525049 5.305512 5.435274 7.486310 6.672119 7.601458 5.258857 4.373320 2.850163 5.446993 6.102960 6.691781 2.448217 2.452722 6.637121 6.792293 1.413281 1.414320 0.000000 5.917704 5.790581 3.611772 1.370911 3.598247 1.360180 4.531628 4.203830 5.285900 5.113230 2.359373 2.731732 5.228221 6.196424 4.360808 2.261991 4.116804 6.606436 4.919397 6.047937 0.000000 2.579805 3.237284 2.069835 2.292304 6.059743 4.743291 6.252439 1.103130 2.201651 2.885778 2.532711 3.964034 2.157419 4.253731 2.880259 4.799140 5.109013 5.269279 4.233135 5.265701 3.598437 0.000000 3.366440 3.248985 2.835504 4.731203 7.326988 6.878322 6.957022 2.191120 1.107692 2.161864 4.108810 5.137711 2.697434 2.614055 3.462201 6.411827 5.624516 4.024580 4.617954 4.848398 6.062331 3.103314 0.000000 2.654935 3.752971 3.440666 4.579157 7.979449 6.969864 7.895169 2.161803 1.107604 2.171556 4.473370 5.781059 2.701829 3.154925 2.986545 6.846395 6.614048 4.390967 4.268169 4.843933 5.888205 2.487805 1.777308 0.000000 4.036640 2.608653 1.021356 3.279570 4.796503 4.842895 4.330373 2.134809 2.922562 3.542886 2.068378 2.647762 2.679029 4.199812 4.223303 4.053929 2.974043 5.286121 5.300821 5.765931 4.421510 2.979378 2.831061 3.890217 0.000000 5.610574 5.489828 4.269539 5.816834 7.857300 7.601374 7.446787 4.064561 2.734839 2.178296 5.209267 5.957148 4.977811 1.097474 3.434364 7.099390 6.271063 2.175714 3.913083 3.439720 6.945888 4.742995 2.345907 3.326278 4.227920 0.000000 4.509197 5.314319 3.356872 2.798907 6.392346 4.825906 6.774744 2.846744 2.797275 2.185632 3.385366 4.606851 4.241184 3.437391 1.095733 5.128638 5.807024 3.919162 2.168878 3.438587 3.684673 2.252858 3.842101 3.057782 4.263741 4.347994 0.000000 6.674175 4.892571 3.350502 4.528207 3.218606 4.661496 2.111380 4.771555 5.494225 5.641488 3.225027 2.294602 5.295243 5.922844 6.080462 3.352690 1.088892 6.596097 6.734455 6.980138 5.025232 5.374908 5.316573 6.543513 2.745640 5.947170 6.208713 0.000000 7.726119 7.736816 5.895160 6.778697 8.367134 8.086763 8.120014 5.908706 4.719194 3.452792 6.387027 6.907389 7.122745 2.177458 3.919607 7.720737 7.224610 1.095873 3.437690 2.180061 7.581730 6.291366 4.698059 5.249847 6.007618 2.500877 5.014991 7.089402 0.000000 6.953982 7.604672 5.268475 4.466412 7.020488 5.567911 7.518191 5.138412 4.744006 3.447493 5.012667 5.788831 6.618523 3.911363 2.173392 5.967933 6.832386 3.436553 1.095782 2.179523 4.780999 4.697756 5.586979 5.068835 6.030303 5.008825 2.487965 7.315347 4.346208 0.000000 8.957294 7.786724 5.695514 4.866149 1.017723 2.856369 2.096211 7.001697 7.997426 7.736923 4.515322 3.240669 7.826799 8.284539 7.376616 2.160130 3.149224 8.496799 7.609563 8.177812 4.152685 6.952241 8.323873 8.930541 5.813501 8.780710 7.171072 4.122512 9.129544 7.606818 0.000000 8.265952 8.598975 6.298943 6.254941 7.995805 7.219004 8.163649 6.325042 5.468896 3.945850 6.319264 6.846728 7.774677 3.442840 3.445780 7.235472 7.486783 2.181607 2.182528 1.095688 6.699979 6.284896 5.922350 5.915725 6.746798 4.346006 4.341415 7.715671 2.515637 2.514456 8.594865 0.000000 6.243028 6.465026 4.454157 2.091296 4.524678 2.089366 5.562979 4.775868 5.795693 5.579057 3.325561 3.825414 5.773537 6.731776 4.627306 3.258703 5.208399 7.066788 5.095635 6.346958 1.094179 3.969089 6.685733 6.239061 5.344140 7.561865 3.803132 6.118061 8.081115 4.756157 4.937660 6.935679 0.000000 0.995774 2.416289 4.390751 5.484007 8.648025 7.725214 8.523513 3.286690 3.874234 5.335873 5.349349 6.538921 1.970424 6.386024 5.933862 7.579434 7.279163 7.713754 7.340661 8.132823 6.706006 3.525820 4.029867 3.487456 4.622205 6.327579 5.504275 7.161736 8.552573 7.949016 9.578347 9.216557 7.040085 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3502982 0.2360139 0.1762610</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= 228 230 230 230 230 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 60511 LenC2= 10299 LenP2D= 33328.</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= 236 RedAO= T EigKep= 1.01D-03 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 227 228 228 228 229 MxSgAt= 34 MxSgA2= 34.</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">-963.950256418823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.950992166189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000735747366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.173842744435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222850578246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.150429393816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023413350619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.251146101548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100716707732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.257954581268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006808479720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258710378127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000755796859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258872786774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162408647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258888752067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015965293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850050431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038701636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258849172601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000877831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850673386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001500785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850791610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850845322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850848077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850848336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850848395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258850848354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-964.258850848</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">9.602721808059e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.439912286775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919791590875e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   939524096 MDV=   548272998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272998 LenY=   548216861</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=  27966 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">-8.64448036e-01 2.38484551e-01 -2.91233927e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007350501 0.021076475 0.022315592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022472407 -0.005832326 -0.066838928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007601215 -0.001437538 0.015445548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167013 0.000687732 -0.001734897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018656915 0.017801669 0.006628797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404543 -0.008375635 -0.002482315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013595874 -0.015879499 -0.022405218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007261055 0.008738787 0.004687918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011109076 0.006202960 -0.005963073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001324769 0.005491135 -0.006317662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498381 0.004992160 0.001593597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010809964 -0.008672466 0.006069623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017677822 -0.003784352 0.055030289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473637 -0.000570264 -0.002788189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455378 0.004264909 0.004775374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008449237 0.007844949 0.006255378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005428884 0.007808075 0.017289230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953768 -0.008786231 -0.006435937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811893 -0.000538535 0.010664498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002422478 -0.009183486 0.003989278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005601424 0.003599030 -0.004148283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006716897 -0.006627253 -0.020799125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002162502 -0.001044327 0.002247039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004679120 0.000919570 -0.000098291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002346516 0.000066139 -0.001627187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128511 0.001962389 -0.005788147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238004 0.002008466 0.002013377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002860877 -0.003874010 -0.008187531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536609 -0.003706857 -0.002591819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420530 -0.000685570 0.004245014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004146099 -0.003479397 0.001256573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001113578 -0.004600293 0.001961406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001741921 -0.002622263 -0.006052634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279303 -0.003764143 -0.002209296</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066838928</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011734697</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271353418896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271396177099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042758203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434247801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038070702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271431946129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002301672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434900888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002954759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434887993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434926619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434931167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434931398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434931461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271434931478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-964.271434931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.598152682504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.403504897473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.901850465774e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   939524096 MDV=   548272998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272998 LenY=   548216861</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">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 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 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="236">-18.831492 -18.788459 -14.077004 -14.045213 -14.044236 -14.007085 -14.004043 -10.056794 -10.006330 -9.984796 -9.973269 -9.968882 -9.943487 -9.930633 -9.924590 -9.921859 -9.909407 -9.908767 -9.908007 -9.907660 -9.904634 -1.038346 -0.975751 -0.959117 -0.919390 -0.881877 -0.814959 -0.782162 -0.761398 -0.747557 -0.721844 -0.685567 -0.676098 -0.624162 -0.619100 -0.605419 -0.571460 -0.565342 -0.550679 -0.543333 -0.530465 -0.486056 -0.482124 -0.461613 -0.456980 -0.447211 -0.433979 -0.426265 -0.421000 -0.418810 -0.407361 -0.401812 -0.396137 -0.390579 -0.381625 -0.374722 -0.369564 -0.365300 -0.353117 -0.339122 -0.320987 -0.316987 -0.305023 -0.298945 -0.296292 -0.262321 -0.256540 -0.254489 -0.245634 -0.244079 -0.228243 -0.222752 -0.214414 -0.205133 -0.076208 -0.072569 -0.045084 -0.039086 -0.038656 -0.009880 0.019840 0.042329 0.062029 0.086515 0.088636 0.093491 0.096621 0.099987 0.105192 0.113356 0.119097 0.127505 0.131428 0.135556 0.137488 0.154338 0.157590 0.159971 0.164442 0.176762 0.181261 0.189994 0.198137 0.209541 0.220124 0.223669 0.231778 0.238496 0.241772 0.248784 0.254380 0.256606 0.270529 0.277397 0.281539 0.282334 0.289238 0.296354 0.299885 0.301179 0.311983 0.317584 0.327237 0.334342 0.342104 0.344090 0.353992 0.359087 0.363321 0.373461 0.378577 0.385549 0.392620 0.399637 0.402922 0.408322 0.409337 0.415190 0.418176 0.421759 0.434042 0.445841 0.448769 0.462720 0.463696 0.468391 0.490176 0.496160 0.502416 0.511644 0.514863 0.531772 0.540216 0.555882 0.563466 0.571144 0.582311 0.586268 0.596210 0.608445 0.618782 0.624970 0.636827 0.643637 0.659765 0.668097 0.681332 0.692099 0.700435 0.711788 0.726846 0.733489 0.739442 0.755601 0.774466 0.786189 0.809654 0.815591 0.825472 0.834053 0.851744 0.874086 0.891132 0.905191 0.915449 0.918940 0.929213 0.950703 0.957812 0.971437 1.012363 1.016929 1.034956 1.047945 1.072650 1.089267 1.110890 1.128529 1.159310 1.169926 1.179228 1.186315 1.219123 1.269953 1.310587 1.319499 1.337710 1.390990 1.421185 1.456306 1.476347 1.523080 1.566776 1.596935 1.683188 22.292154 22.337488 22.424890 22.473270 22.531467 22.552026 22.556258 22.595588 22.600644 22.634607 22.671044 22.680815 22.708798 22.777061 31.412295 31.467726 31.502249 31.531304 31.566803 41.441354 41.509215</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.598152682504D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5172.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T02:32:00.000+01:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.404470 -0.198811 -0.404605 -0.126487 -0.367849 -0.029410 0.007805 -0.161473 -0.617358 0.556932 0.294559 0.011393 0.145480 -0.468258 -0.357202 0.087282 -0.407732 -0.223250 -0.251111 -0.250051 -0.350480 0.311022 0.226995 0.243479 0.317787 0.239723 0.247389 0.262826 0.230369 0.234140 0.345162 0.234131 0.240746 0.381329</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">1.13236 0.85937 0.95476 0.88799 1.21844 1.00748 1.22038 0.45788 0.21850 0.44874 1.13255 0.85915 0.97836 0.85054 1.04828 1.28787 1.03704 0.31427 0.44683 0.27116 1.15907 0.83116 0.81601 0.74144 1.04366 1.10057 0.98457 0.24131 0.33278 0.14449 1.15967 0.83039 0.87588 0.75061 1.04252 0.99246 0.91766 0.30309 0.32821 -0.06624 1.15922 0.83106 0.83706 0.72707 1.06246 1.09462 0.92758 0.29514 0.34648 0.10266 1.15977 0.83032 0.88770 0.74858 0.97604 0.92621 1.02485 0.15894 0.19059 0.12914 1.16012 0.83001 0.91788 0.80208 1.00337 0.96955 0.82844 0.21140 0.26011 0.01717 1.17428 0.81406 0.73018 0.60991 0.83278 0.81165 0.97684 0.01613 0.02503 0.17374 1.17427 0.81410 0.72224 0.70372 0.85186 0.90285 0.91860 0.12270 0.14856 0.20963 1.17441 0.81400 0.75638 0.38944 0.79785 0.87124 0.90962 0.11285 -0.10508 -0.25722 1.17440 0.81405 0.77672 0.23911 0.85137 0.82769 0.87052 0.05719 0.11465 -0.02743 1.17419 0.81401 0.74562 0.44140 0.89042 0.87909 0.89934 0.05469 0.13703 -0.05760 1.17469 0.81381 0.80953 0.24910 0.75342 0.85990 0.80530 0.14047 0.12284 0.12694 1.17440 0.81405 0.75193 0.55654 0.79668 0.88977 0.92476 0.21957 0.09615 0.21976 1.17437 0.81400 0.75227 0.55969 0.80226 0.90290 0.91212 0.20543 0.14567 0.09489 1.17432 0.81408 0.76970 0.25968 0.84055 0.82932 0.91323 0.10837 0.13092 0.06066 1.17434 0.81412 0.75974 0.55132 0.82881 0.82163 0.95809 0.15589 0.18861 0.15540 1.17442 0.81415 0.75564 0.52168 0.79162 0.89626 0.91529 0.22459 0.10914 0.02072 1.17442 0.81413 0.75518 0.53084 0.78541 0.88642 0.93224 0.18740 0.02622 0.15512 1.17442 0.81417 0.75526 0.53607 0.79033 0.90477 0.90745 0.20749 0.14698 0.00891 1.17447 0.81423 0.78300 0.46745 0.81242 0.79244 0.94806 0.20608 0.20478 0.15277 0.50168 0.18919 0.51298 0.27512 0.50758 0.23830 0.49089 0.18956 0.51682 0.25389 0.51439 0.23925 0.51229 0.22537 0.51613 0.25743 0.51607 0.25441 0.48672 0.16907 0.51579 0.25439 0.51591 0.23978 0.47098 0.14167</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.405903 -0.226035 -0.395071 -0.134250 -0.383357 -0.032141 -0.000126 -0.164605 -0.568540 0.536522 0.301735 0.021832 0.144004 -0.443614 -0.363612 0.099164 -0.407955 -0.223490 -0.247369 -0.245857 -0.355696 0.309138 0.211900 0.254125 0.319549 0.229292 0.246361 0.262335 0.226444 0.229522 0.344215 0.229821 0.244318 0.387343</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.00500294e+00 3.98073863e-01 -4.46217440e-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">-2.5545 1.0118 -1.1342</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.4410 -110.6024 -120.6219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6822 6.4858 -3.2443</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8859 7.9527 -2.0668 -1.6822 6.4858 -3.2443</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.7473 72.8560 -2.1601 -27.9888 -20.5654 7.3569 -24.7422 -5.5269 2.1016 0.8032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4722.6314 -2034.4478 -1306.0994 99.4138 42.9772 71.1562 149.7007 -194.8519 380.3755 -1078.4247 -1038.1064 -679.5954 6.1376 62.5708 67.6515</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">-964.2714349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.9E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.923E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3760478,5.9126565,-1.5366087,-1.2506588,4.8220332,-2.4120775</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0050029 0.3980739 -0.4462174</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="-1.31314204"
                        y3="4.09261928"
                        z3="-0.73305372">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000094754 0.000100429 0.000067804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007176 0.000013508 0.000016757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051528 0.000034286 0.000000144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003242 0.000017829 0.000001397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001217 -0.000013062 0.000018715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034074 -0.000004895 -0.000012232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001611 -0.000003776 -0.000003606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000107709 -0.000054653 -0.000038794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000036760 -0.000002382 0.000006318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014563 0.000026618 -0.000019225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000038424 -0.000004980 -0.000005157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013953 -0.000027131 0.000013690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000120469 -0.000073648 -0.000061326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001158 -0.000011385 0.000015035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004546 -0.000022486 0.000006421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006232 0.000048647 0.000002560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005179 0.000024176 -0.000002618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000590 -0.000002599 -0.000006866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004154 0.000002588 -0.000000296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000055 0.000000124 -0.000001796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000046533 -0.000048157 0.000007314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011498 0.000015070 0.000010026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000979 -0.000000658 0.000006307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015238 0.000005352 -0.000001173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016937 -0.000032716 0.000005217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001561 0.000004873 -0.000007664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001900 0.000006102 0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005366 -0.000003808 -0.000003328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001845 -0.000001418 -0.000003555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001926 -0.000000300 -0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001443 -0.000001998 0.000007087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002223 -0.000002625 -0.000002055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009715 0.000016164 -0.000008411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015881 -0.000003088 -0.000009064</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.22791824"
                        y3="3.19789637"
                        z3="-2.22666935"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.23794582"
                        y3="0.78323098"
                        z3="-0.81544496"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.82995045"
                        y3="0.58799863"
                        z3="1.46477642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.89982841"
                        y3="-1.89736188"
                        z3="0.41960122"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.71037151"
                        y3="-0.77280012"
                        z3="2.26663167"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.82264451"
                        y3="-1.99403281"
                        z3="-0.97338183"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.82959479"
                        y3="1.73833485"
                        z3="-0.52267054"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.24856611"
                        y3="1.22924788"
                        z3="-0.94369483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65333564"
                        y3="-0.10442902"
                        z3="-0.32619546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06438401"
                        y3="0.26074264"
                        z3="0.1529672"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.15428744"
                        y3="-0.61459534"
                        z3="-0.16783485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54594651"
                        y3="3.05131756"
                        z3="-1.25578745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.28925615"
                        y3="-1.08318647"
                        z3="-1.13126186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.46360413"
                        y3="-0.37937507"
                        z3="1.05268378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.92054767"
                        y3="-1.08173558"
                        z3="0.94967202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.76212945"
                        y3="-1.21399094"
                        z3="-1.32234792"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73540675"
                        y3="-2.30395658"
                        z3="-0.57584843"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.90663785"
                        y3="-1.59877861"
                        z3="1.61017661"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.54689889"
                        y3="-2.56536841"
                        z3="0.80019404"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.65023068"
                        y3="0.06357635"
                        z3="2.42992793"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.80226352"
                        y3="1.92229391"
                        z3="0.56466924"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.28905272"
                        y3="1.15123992"
                        z3="-2.04789453"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.96909626"
                        y3="2.01892288"
                        z3="-0.65380289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.4836423"
                        y3="0.63776634"
                        z3="-1.79607851"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.43852809"
                        y3="-0.88802035"
                        z3="-2.20087754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.9490457"
                        y3="0.34547809"
                        z3="1.69334588"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.50104662"
                        y3="-1.13197148"
                        z3="-2.37629065"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.22512268"
                        y3="-3.04749267"
                        z3="-1.21480855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.74733643"
                        y3="-1.79618282"
                        z3="2.67619345"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.62847299"
                        y3="-2.40390761"
                        z3="0.91784659"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88886118"
                        y3="-3.51129153"
                        z3="1.23473216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.41986662"
                        y3="0.35885662"
                        z3="3.45801785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.14116927"
                        y3="4.92965399"
                        z3="-1.24429117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.1820999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13N5O2)]</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="-1.31314"
                        y3="4.09262"
                        z3="-0.73305"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.22792"
                        y3="3.1979"
                        z3="-2.22667"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.23795"
                        y3="0.78323"
                        z3="-0.81545"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.82995"
                        y3="0.5880"
                        z3="1.46478"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.89983"
                        y3="-1.89736"
                        z3="0.4196"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.71037"
                        y3="-0.7728"
                        z3="2.26663"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.82265"
                        y3="-1.99403"
                        z3="-0.97338"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8296"
                        y3="1.73834"
                        z3="-0.52267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.24857"
                        y3="1.22925"
                        z3="-0.9437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65334"
                        y3="-0.10443"
                        z3="-0.3262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06438"
                        y3="0.26074"
                        z3="0.15297"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.15429"
                        y3="-0.6146"
                        z3="-0.16784"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54595"
                        y3="3.05132"
                        z3="-1.25579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.28926"
                        y3="-1.08319"
                        z3="-1.13126"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4636"
                        y3="-0.37938"
                        z3="1.05268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.92055"
                        y3="-1.08174"
                        z3="0.94967"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.76213"
                        y3="-1.21399"
                        z3="-1.32235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73541"
                        y3="-2.30396"
                        z3="-0.57585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.90664"
                        y3="-1.59878"
                        z3="1.61018"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5469"
                        y3="-2.56537"
                        z3="0.80019"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.65023"
                        y3="0.06358"
                        z3="2.42993"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.80226"
                        y3="1.92229"
                        z3="0.56467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.28905"
                        y3="1.15124"
                        z3="-2.0479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9691"
                        y3="2.01892"
                        z3="-0.6538"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.48364"
                        y3="0.63777"
                        z3="-1.79608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.43853"
                        y3="-0.88802"
                        z3="-2.20088"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.94905"
                        y3="0.34548"
                        z3="1.69335"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.50105"
                        y3="-1.13197"
                        z3="-2.37629"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.22512"
                        y3="-3.04749"
                        z3="-1.21481"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.74734"
                        y3="-1.79618"
                        z3="2.67619"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.62847"
                        y3="-2.40391"
                        z3="0.91785"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88886"
                        y3="-3.51129"
                        z3="1.23473"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.41987"
                        y3="0.35886"
                        z3="3.45802"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.14117"
                        y3="4.92965"
                        z3="-1.24429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C14H13N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.1820999999998</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/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/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-818.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=000243944-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">000243944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000201 0.000048 0.118877 0.029661</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.465777e-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">1577.5676933307</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-1.313142"
                                 y3="4.092619"
                                 z3="-0.733054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.227918"
                                 y3="3.197896"
                                 z3="-2.226669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.237946"
                                 y3="0.783231"
                                 z3="-0.815445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.82995"
                                 y3="0.587999"
                                 z3="1.464776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.899828"
                                 y3="-1.897362"
                                 z3="0.419601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.710372"
                                 y3="-0.7728"
                                 z3="2.266632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.822645"
                                 y3="-1.994033"
                                 z3="-0.973382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.829595"
                                 y3="1.738335"
                                 z3="-0.522671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.248566"
                                 y3="1.229248"
                                 z3="-0.943695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.653336"
                                 y3="-0.104429"
                                 z3="-0.326195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.064384"
                                 y3="0.260743"
                                 z3="0.152967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.154287"
                                 y3="-0.614595"
                                 z3="-0.167835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.545947"
                                 y3="3.051318"
                                 z3="-1.255787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.289256"
                                 y3="-1.083186"
                                 z3="-1.131262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.463604"
                                 y3="-0.379375"
                                 z3="1.052684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.920548"
                                 y3="-1.081736"
                                 z3="0.949672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.762129"
                                 y3="-1.213991"
                                 z3="-1.322348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.735407"
                                 y3="-2.303957"
                                 z3="-0.575848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.906638"
                                 y3="-1.598779"
                                 z3="1.610177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.546899"
                                 y3="-2.565368"
                                 z3="0.800194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.650231"
                                 y3="0.063576"
                                 z3="2.429928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.802264"
                                 y3="1.922294"
                                 z3="0.564669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.289053"
                                 y3="1.15124"
                                 z3="-2.047895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.969096"
                                 y3="2.018923"
                                 z3="-0.653803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.483642"
                                 y3="0.637766"
                                 z3="-1.796079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.438528"
                                 y3="-0.88802"
                                 z3="-2.200878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.949046"
                                 y3="0.345478"
                                 z3="1.693346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.501047"
                                 y3="-1.131971"
                                 z3="-2.376291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.225123"
                                 y3="-3.047493"
                                 z3="-1.214809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.747336"
                                 y3="-1.796183"
                                 z3="2.676193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.628473"
                                 y3="-2.403908"
                                 z3="0.917847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.888861"
                                 y3="-3.511292"
                                 z3="1.234732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.419867"
                                 y3="0.358857"
                                 z3="3.458018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.141169"
                                 y3="4.929654"
                                 z3="-1.244291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.1820999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.325141 0.000000 3.655778 2.796830 0.000000 4.658934 4.560786 2.363893 0.000000 8.023936 6.815227 4.703222 4.085775 0.000000 6.989927 6.489897 4.246566 2.455755 2.467989 0.000000 7.967521 6.438083 4.537423 4.644107 1.398465 3.636791 0.000000 2.412619 2.480375 1.462048 2.833250 6.039339 5.159203 5.981392 0.000000 3.019649 3.413879 2.529451 3.960959 7.031146 6.237424 6.873865 1.565219 0.000000 4.424575 4.776900 3.063791 3.977476 6.834821 5.994901 6.777004 2.600079 1.524414 0.000000 4.595752 3.871590 1.376160 1.372188 3.573269 2.871423 3.736399 2.495380 3.621644 3.766217 0.000000 5.873704 4.741812 2.458796 2.421883 2.244434 2.502177 2.309799 3.816509 4.835993 4.837209 1.434231 0.000000 1.395043 1.250186 2.439797 3.919502 6.860122 6.134731 6.679814 1.530307 2.513215 3.906913 3.516399 4.681220 0.000000 5.554507 5.647840 4.003050 5.147828 7.399391 6.901997 7.171730 3.792268 2.542748 1.417918 4.733875 5.547966 4.963403 0.000000 4.950874 5.549353 3.484240 3.457330 6.572545 5.329022 6.799190 3.104259 2.572827 1.418767 3.696747 4.782250 4.558081 2.438580 0.000000 6.894175 5.971151 3.713502 2.724692 1.380294 1.368941 2.311753 4.917740 5.970362 5.800961 2.425352 1.433248 5.827759 6.549195 5.430747 0.000000 6.716786 5.167666 3.258427 3.840383 2.189918 3.616366 1.361961 4.717647 5.587473 5.617002 2.689560 1.435844 5.398209 6.055814 5.800487 2.281373 0.000000 6.841657 6.978792 5.037427 5.776681 7.710581 7.209175 7.574842 4.978624 3.850915 2.463966 5.490615 6.140758 6.270083 1.413442 2.823759 6.937058 6.630480 0.000000 6.357828 6.896008 4.630985 4.331885 6.916256 5.715241 7.219020 4.472078 3.866918 2.459020 4.620638 5.453706 5.950631 2.815621 1.412099 5.887249 6.393957 2.441893 0.000000 7.188137 7.525049 5.305512 5.435274 7.486309 6.672120 7.601459 5.258857 4.373320 2.850163 5.446993 6.102960 6.691781 2.448217 2.452722 6.637121 6.792293 1.413281 1.414320 0.000000 5.917704 5.790581 3.611772 1.370912 3.598247 1.360180 4.531628 4.203831 5.285900 5.113231 2.359373 2.731732 5.228221 6.196424 4.360808 2.261991 4.116803 6.606436 4.919397 6.047937 0.000000 2.579805 3.237283 2.069835 2.292304 6.059743 4.743292 6.252440 1.103130 2.201650 2.885778 2.532711 3.964034 2.157418 4.253730 2.880259 4.799141 5.109013 5.269279 4.233135 5.265701 3.598438 0.000000 3.366440 3.248985 2.835505 4.731203 7.326988 6.878323 6.957023 2.191120 1.107692 2.161864 4.108810 5.137711 2.697434 2.614055 3.462202 6.411828 5.624516 4.024581 4.617955 4.848398 6.062332 3.103314 0.000000 2.654935 3.752970 3.440666 4.579156 7.979449 6.969865 7.895169 2.161802 1.107604 2.171556 4.473370 5.781058 2.701828 3.154925 2.986545 6.846395 6.614048 4.390968 4.268170 4.843933 5.888205 2.487805 1.777308 0.000000 4.036640 2.608653 1.021357 3.279570 4.796503 4.842896 4.330374 2.134809 2.922562 3.542886 2.068378 2.647762 2.679030 4.199812 4.223303 4.053930 2.974042 5.286121 5.300822 5.765931 4.421511 2.979379 2.831061 3.890217 0.000000 5.610574 5.489827 4.269539 5.816834 7.857299 7.601374 7.446788 4.064560 2.734839 2.178297 5.209267 5.957147 4.977811 1.097475 3.434365 7.099390 6.271062 2.175715 3.913084 3.439720 6.945889 4.742995 2.345907 3.326278 4.227919 0.000000 4.509197 5.314318 3.356873 2.798907 6.392346 4.825907 6.774745 2.846744 2.797275 2.185632 3.385367 4.606851 4.241184 3.437391 1.095732 5.128639 5.807024 3.919162 2.168879 3.438587 3.684673 2.252858 3.842101 3.057782 4.263741 4.347994 0.000000 6.674175 4.892571 3.350502 4.528207 3.218606 4.661497 2.111380 4.771555 5.494225 5.641489 3.225027 2.294602 5.295244 5.922844 6.080463 3.352691 1.088893 6.596098 6.734456 6.980139 5.025232 5.374909 5.316574 6.543513 2.745640 5.947170 6.208714 0.000000 7.726119 7.736816 5.895161 6.778698 8.367134 8.086764 8.120014 5.908707 4.719194 3.452792 6.387028 6.907389 7.122746 2.177459 3.919608 7.720738 7.224610 1.095873 3.437691 2.180062 7.581731 6.291366 4.698059 5.249848 6.007618 2.500877 5.014992 7.089403 0.000000 6.953982 7.604671 5.268474 4.466411 7.020487 5.567911 7.518191 5.138412 4.744006 3.447492 5.012666 5.788830 6.618523 3.911362 2.173391 5.967932 6.832385 3.436552 1.095781 2.179523 4.780998 4.697756 5.586979 5.068835 6.030302 5.008825 2.487964 7.315347 4.346208 0.000000 8.957295 7.786724 5.695514 4.866150 1.017724 2.856369 2.096212 7.001698 7.997426 7.736924 4.515322 3.240670 7.826800 8.284539 7.376617 2.160129 3.149225 8.496800 7.609563 8.177813 4.152685 6.952242 8.323873 8.930542 5.813501 8.780710 7.171072 4.122513 9.129545 7.606817 0.000000 8.265953 8.598975 6.298944 6.254941 7.995804 7.219005 8.163649 6.325042 5.468897 3.945850 6.319264 6.846728 7.774677 3.442841 3.445780 7.235472 7.486783 2.181606 2.182528 1.095689 6.699979 6.284896 5.922350 5.915726 6.746798 4.346006 4.341415 7.715671 2.515638 2.514456 8.594864 0.000000 6.243028 6.465025 4.454157 2.091297 4.524678 2.089366 5.562979 4.775869 5.795693 5.579058 3.325561 3.825414 5.773537 6.731777 4.627306 3.258704 5.208399 7.066789 5.095635 6.346959 1.094179 3.969089 6.685734 6.239061 5.344141 7.561865 3.803133 6.118062 8.081117 4.756157 4.937661 6.935679 0.000000 0.995774 2.416289 4.390751 5.484006 8.648025 7.725214 8.523514 3.286690 3.874234 5.335873 5.349348 6.538921 1.970423 6.386024 5.933862 7.579435 7.279162 7.713755 7.340661 8.132823 6.706006 3.525820 4.029867 3.487456 4.622205 6.327578 5.504275 7.161736 8.552574 7.949016 9.578348 9.216558 7.040085 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13N5O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.103086"
                                 y3="3.632738"
                                 z3="0.892261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.621787"
                                 y3="3.702936"
                                 z3="-0.898578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.060427"
                                 y3="1.023497"
                                 z3="-0.477329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.972591"
                                 y3="0.193694"
                                 z3="1.539444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.317845"
                                 y3="-0.975103"
                                 z3="-0.494456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.177568"
                                 y3="-0.876588"
                                 z3="1.692101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.080353"
                                 y3="-0.597092"
                                 z3="-1.819752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.130471"
                                 y3="1.536932"
                                 z3="0.197748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.459888"
                                 y3="0.886616"
                                 z3="-0.31181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.502504"
                                 y3="-0.633774"
                                 z3="-0.209648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.094766"
                                 y3="0.407697"
                                 z3="0.189565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.287585"
                                 y3="-0.018334"
                                 z3="-0.483265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.216349"
                                 y3="3.050151"
                                 z3="-0.013517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.027183"
                                 y3="-1.392317"
                                 z3="-1.286596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.082516"
                                 y3="-1.317625"
                                 z3="0.960334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.271823"
                                 y3="-0.649888"
                                 z3="0.345356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.847752"
                                 y3="-0.017933"
                                 z3="-1.805332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.140898"
                                 y3="-2.798421"
                                 z3="-1.198528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.19321"
                                 y3="-2.722476"
                                 z3="1.050685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.725204"
                                 y3="-3.469291"
                                 z3="-0.026139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.000919"
                                 y3="-0.424181"
                                 z3="2.202898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.998964"
                                 y3="1.332575"
                                 z3="1.273778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.62778"
                                 y3="1.189889"
                                 z3="-1.363865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.280922"
                                 y3="1.332725"
                                 z3="0.282898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.200092"
                                 y3="1.29009"
                                 z3="-1.453337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.351347"
                                 y3="-0.878777"
                                 z3="-2.200733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.645813"
                                 y3="-0.761019"
                                 z3="1.797059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.439981"
                                 y3="0.361111"
                                 z3="-2.741139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.549491"
                                 y3="-3.366718"
                                 z3="-2.041753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.85933"
                                 y3="-3.234432"
                                 z3="1.960169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.192576"
                                 y3="-1.436147"
                                 z3="-0.253531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.80914"
                                 y3="-4.559389"
                                 z3="0.045793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.852063"
                                 y3="-0.567676"
                                 z3="3.277365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.172164"
                                 y3="4.610579"
                                 z3="0.717271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.1820999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N5O2/c20-14(21)11(6-9-4-2-1-3-5-9)18-12-10-7-17-19-13(10)16-8-15-12/h1-5,7-8,11,18-20H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,9,17,21,10,12,8,11,16,13,4,6,7,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1/rA:34OO1NN2NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3;s8;s9;s3s4;s11;s1s2s8;s10;s10;s5s6s12;s7s12;s14;s15;s18s19;s4s6;s8;s9;s9;s3;s14;s15;s17;s18;s19;s5;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3502982 0.2360139 0.1762610</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= 11628 NPrTT= 60511 LenC2= 10299 LenP2D= 33328.</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= 236 RedAO= T EigKep= 1.01D-03 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 227 228 228 229 230 MxSgAt= 34 MxSgA2= 34.</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">-963.970436455427</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.941262897735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029173557692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.162729659266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221466761531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.123932166152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038797493114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.258021350643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134089184491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.270164404429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012143053786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271250681267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001086276838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271476642051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225960784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271496286671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019644620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271447965963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048320708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271445896017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002069946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448617241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002721225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448597979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448642350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448645933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448646068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448646083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.271448646118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-964.271448646</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">9.598152022167e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.403504754674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.901850410481e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   939524096 MDV=   548272610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272610 LenY=   548216473</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=  27966 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523516 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=397728641.</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= 27966 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.97D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.02D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.00D-01 8.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D-03 2.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.80D-07 5.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.14D-11 4.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.13D-15 4.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 515 with 105 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 185.31 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">193.013 -19.593 182.753 2.144 -8.750 180.153</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.468 -68.811 324.366 1.836 -33.997 411.284</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">PT3009.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T02:44:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.83150 -18.78846 -14.07701 -14.04522 -14.04424 -14.00709 -14.00404 -10.05680 -10.00634 -9.98480 -9.97328 -9.96888 -9.94349 -9.93064 -9.92459 -9.92185 -9.90940 -9.90876 -9.90800 -9.90765 -9.90463 -1.03835 -0.97575 -0.95912 -0.91939 -0.88188 -0.81496 -0.78216 -0.76140 -0.74756 -0.72184 -0.68557 -0.67610 -0.62416 -0.61910 -0.60542 -0.57146 -0.56534 -0.55068 -0.54333 -0.53046 -0.48606 -0.48213 -0.46161 -0.45698 -0.44721 -0.43398 -0.42627 -0.42100 -0.41881 -0.40736 -0.40181 -0.39614 -0.39058 -0.38163 -0.37472 -0.36956 -0.36530 -0.35312 -0.33912 -0.32098 -0.31699 -0.30502 -0.29894 -0.29629 -0.26232 -0.25654 -0.25449 -0.24563 -0.24408 -0.22824 -0.22275 -0.21441 -0.20513</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.07621 -0.07257 -0.04509 -0.03908 -0.03865 -0.00988 0.01983 0.04233 0.06203 0.08652 0.08864 0.09349 0.09662 0.09998 0.10520 0.11335 0.11908 0.12751 0.13143 0.13556 0.13748 0.15435 0.15758 0.15997 0.16443 0.17676 0.18123 0.19002 0.19812 0.20954 0.22008 0.22364 0.23175 0.23849 0.24177 0.24877 0.25437 0.25660 0.27054 0.27737 0.28153 0.28233 0.28922 0.29637 0.29987 0.30119 0.31195 0.31759 0.32720 0.33436 0.34212 0.34408 0.35401 0.35907 0.36331 0.37346 0.37859 0.38550 0.39263 0.39964 0.40288 0.40832 0.40940 0.41516 0.41815 0.42176 0.43403 0.44580 0.44876 0.46273 0.46369 0.46838 0.49017 0.49620 0.50239 0.51165 0.51488 0.53176 0.54016 0.55587 0.56346 0.57116 0.58231 0.58627 0.59623 0.60843 0.61875 0.62497 0.63680 0.64368 0.65974 0.66802 0.68133 0.69208 0.70043 0.71179 0.72685 0.73350 0.73947 0.75562 0.77447 0.78618 0.80964 0.81559 0.82547 0.83406 0.85173 0.87408 0.89112 0.90520 0.91543 0.91893 0.92920 0.95070 0.95783 0.97142 1.01236 1.01694 1.03500 1.04794 1.07264 1.08927 1.11086 1.12853 1.15930 1.16991 1.17923 1.18632 1.21909 1.26994 1.31059 1.31949 1.33770 1.39099 1.42116 1.45630 1.47635 1.52310 1.56675 1.59692 1.68316 22.29215 22.33748 22.42489 22.47327 22.53147 22.55203 22.55626 22.59558 22.60063 22.63461 22.67105 22.68082 22.70879 22.77707 31.41229 31.46772 31.50224 31.53131 31.56680 41.44135 41.50922</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.405889 -0.226041 -0.394920 -0.134220 -0.383363 -0.032168 -0.000120 -0.164689 -0.568563 0.536759 0.301483 0.021919 0.144015 -0.443726 -0.363591 0.099197 -0.407989 -0.223446 -0.247474 -0.245865 -0.355720 0.309115 0.211915 0.254135 0.319581 0.229317 0.246324 0.262333 0.226423 0.229576 0.344213 0.229818 0.244320 0.387343</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.018546 -0.226041 -0.075339 -0.134220 -0.039150 -0.032168 -0.000120 0.144425 -0.102514 0.536759 0.301483 0.021919 0.144015 -0.214409 -0.117267 0.099197 -0.145656 0.002976 -0.017898 -0.016047 -0.111399</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.11408435e+00 2.79495245e-01 -2.18888750e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.93013477e+02 -1.95933605e+01 1.82752742e+02 2.14391529e+00 -8.75009645e+00 1.80152814e+02</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">-7.5297 -5.3646 -0.0004 0.0003 0.0005 6.2818 7.5549 24.9798 34.4613</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">3.9257 24.9052 34.3766 44.5666 57.3262 81.8849 109.6365 129.1725 151.5187 202.7131 228.2807 245.9462 272.1719 291.9270 329.1499 401.8529 402.5994 424.4149 469.6910 512.8229 521.4098 525.9895 546.9970 562.3367 595.0869 616.1047 617.5778 618.4262 646.7886 657.8298 669.5734 694.6326 700.8299 737.3286 744.2118 790.7096 809.0873 834.0418 850.4567 854.3227 875.4312 910.3365 924.9551 927.3763 934.7026 974.7156 990.6732 995.0712 1006.1117 1026.6064 1031.6296 1037.9272 1066.9420 1090.1817 1139.1687 1156.2301 1173.4184 1193.8815 1210.1416 1214.9822 1230.8233 1246.3359 1272.0394 1299.7551 1308.2505 1318.1839 1330.6491 1342.5742 1351.5830 1358.2654 1383.7723 1390.1832 1410.2804 1440.8330 1444.9303 1468.0503 1487.9836 1498.7730 1553.2561 1594.1216 1599.8726 1615.8293 1658.1934 2982.1437 3033.2293 3054.2473 3113.9640 3126.1440 3137.5474 3148.0578 3162.5991 3164.1283 3217.2444 3510.9598 3559.5319 3619.7697</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.4707 6.0182 5.5880 10.3271 5.9369 5.9189 4.7882 5.8456 5.4342 5.1925 6.1977 6.6360 5.3851 3.7696 2.6806 3.2769 2.8172 5.8630 3.0595 2.0442 4.4704 3.9606 3.4509 4.3847 1.4367 2.2545 5.5629 4.1170 7.2453 1.6429 9.0551 4.1282 1.9947 4.6657 1.7503 3.1111 4.6179 1.8116 1.2528 3.6426 2.6501 3.8112 1.7769 3.5455 1.4431 1.4217 4.4639 1.4736 2.7896 3.1500 2.6141 4.2524 2.7256 1.7199 2.1958 4.9153 1.0579 1.1558 1.7842 1.7764 1.6984 1.4665 2.7470 1.4355 1.3964 2.8142 2.0882 3.0080 1.3610 3.1936 6.1058 3.4993 1.8898 2.0502 2.2931 1.1649 2.2451 2.7051 6.3529 5.9244 5.4614 5.9569 8.7922 1.0593 1.0983 1.0872 1.0874 1.0860 1.0914 1.0959 1.0922 1.1015 1.0977 1.0642 1.0769 1.0825</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0000 0.0022 0.0039 0.0121 0.0115 0.0234 0.0339 0.0575 0.0735 0.1257 0.1903 0.2365 0.2350 0.1893 0.1711 0.3118 0.2690 0.6222 0.3977 0.3168 0.7161 0.6456 0.6084 0.8169 0.2998 0.5042 1.2501 0.9277 1.7858 0.4189 2.3919 1.1736 0.5772 1.4945 0.5711 1.1460 1.7811 0.7425 0.5339 1.5664 1.1966 1.8609 0.8957 1.7966 0.7428 0.7958 2.5812 0.8597 1.6637 1.9560 1.6391 2.6991 1.8281 1.2044 1.6789 3.8716 0.8582 0.9706 1.5395 1.5450 1.5159 1.3421 2.6189 1.4288 1.4082 2.8811 2.1784 3.1945 1.4649 3.4714 6.8885 3.9845 2.2144 2.5077 2.8207 1.4792 2.9288 3.5802 9.0304 8.8703 8.2362 9.1635 14.2435 5.5504 5.9539 5.9753 6.2124 6.2534 6.3302 6.3990 6.4365 6.4972 6.6940 7.7290 8.0393 8.3568</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0706 0.2218 1.1300 1.0565 0.5833 0.7927 0.9835 0.2881 0.8340 2.9423 1.4461 3.9063 1.7339 1.8966 5.5140 9.2039 1.1452 18.0738 9.9917 42.7086 62.7274 13.7488 2.4250 2.9302 171.9622 29.2268 8.6186 35.0234 10.9630 70.8658 26.2794 25.0006 48.7593 9.4702 44.2134 35.7876 3.4596 13.0218 1.2450 22.9891 18.7833 42.8778 2.2248 5.4450 11.2292 0.2133 0.1866 2.1873 56.4245 87.1776 14.9165 54.1662 128.3308 10.0586 6.5988 35.8909 0.0582 5.8899 7.4419 8.8079 14.7313 2.9778 34.7536 17.3933 11.8744 79.0224 31.4758 47.7674 11.6006 19.6662 0.2846 19.2314 10.3302 9.4687 61.1986 28.6640 13.5082 11.3299 208.7131 2.2294 516.4309 14.4401 216.7588 24.8143 10.8288 21.2787 8.1399 0.1045 16.5176 32.0319 16.5350 19.9849 1.6886 29.3541 53.6404 103.3107</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="g:irspectrum">000243944</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9720</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.824E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N5O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.004832 0.3982558 -0.446003</array>
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