<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.89238"
                        y3="0.02344"
                        z3="0.80355"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.41104"
                        y3="1.51446"
                        z3="0.08679"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.66959"
                        y3="-0.56857"
                        z3="-0.37647"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.66827"
                        y3="-2.6904"
                        z3="-0.16408"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.68804"
                        y3="1.55132"
                        z3="-0.57087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04214"
                        y3="-1.19905"
                        z3="0.52045"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03735"
                        y3="1.25683"
                        z3="0.67532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31833"
                        y3="-0.6654"
                        z3="0.19988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3290"
                        y3="0.74515"
                        z3="0.29899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2071"
                        y3="0.05896"
                        z3="0.25654"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52588"
                        y3="-1.30888"
                        z3="-0.12913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92923"
                        y3="-1.14655"
                        z3="0.09369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85778"
                        y3="1.28793"
                        z3="0.0044"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5677"
                        y3="0.80252"
                        z3="-0.26376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.26176"
                        y3="-1.10991"
                        z3="-0.3139"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.19152"
                        y3="1.30053"
                        z3="-0.40165"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.90104"
                        y3="0.10751"
                        z3="-0.56804"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03791"
                        y3="-1.81212"
                        z3="1.44964"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.44817"
                        y3="-1.81532"
                        z3="-0.30837"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.41621"
                        y3="1.99263"
                        z3="-0.06833"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02163"
                        y3="1.76473"
                        z3="1.66824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.46415"
                        y3="-2.10465"
                        z3="0.3045"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.33227"
                        y3="2.2307"
                        z3="0.13245"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.84826"
                        y3="-3.26137"
                        z3="-0.27798"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.52889"
                        y3="-3.07555"
                        z3="-0.53077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.81082"
                        y3="-2.04375"
                        z3="-0.43382"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.68415"
                        y3="2.25411"
                        z3="-0.59181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.93858"
                        y3="0.12613"
                        z3="-0.8873"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.69282"
                        y3="2.53797"
                        z3="-0.36003"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.57725"
                        y3="1.0883"
                        z3="-0.67924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C12H13N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1618999999999</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/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11956.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=000272226.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">000272226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 14 14 14 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="30">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 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="30">2 2 2 2 2 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 12 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 7 10 9 14 11 14 11 24 25 14 29 30 8 18 19 9 20 21 9 11 12 13 15 22 16 23 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.5158 1.5062 1.4244 1.3445 1.4027 1.3847 1.3795 1.3893 1.0057 1.0117 1.3821 1.0089 1.0084 1.4961 1.1132 1.1098 1.5068 1.1126 1.1154 1.4141 1.4073 1.4147 1.4133 1.394 1.0857 1.3942 1.0869 1.3983 1.0899 1.398 1.09 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 6 7 9 11 11 11 24 14 14 29 1 1 1 8 8 18 1 1 1 9 9 20 6 6 9 2 2 7 1 1 12 3 3 4 10 10 15 10 10 16 2 2 3 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 10 10 14 14 24 25 25 29 30 30 8 18 19 18 19 19 9 20 21 20 21 21 9 11 11 7 8 8 12 13 13 4 8 8 15 22 22 16 23 23 3 5 5 17 26 26 17 27 27 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">109.0321 117.7828 118.0884 114.3716 117.1163 118.9371 118.3523 115.8766 119.1581 119.335 117.8604 105.2133 106.8821 112.4654 111.8282 111.7614 108.5989 104.9484 113.8987 107.7628 111.4949 111.3578 107.3768 110.3434 131.8558 117.7756 125.0927 124.4565 110.4508 119.6108 121.0071 119.0439 116.2643 120.4006 123.265 119.9487 120.7309 119.3059 120.0165 120.7077 119.2733 125.8578 116.6778 117.4172 120.8672 119.4205 119.7123 120.827 119.4094 119.7635 119.2952 120.3483 120.356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 14 14 9 9 14 14 11 11 24 24 25 25 29 29 30 30 1 1 18 18 19 19 1 1 20 20 21 21 6 6 11 11 6 6 9 9 1 1 13 13 1 1 12 12 10 10 22 22 10 10 23 23 12 12 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 9 9 14 14 11 11 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">8 18 19 8 18 19 9 20 21 9 20 21 12 13 12 13 7 8 3 5 4 8 2 5 3 8 3 8 2 3 2 3 9 11 9 11 9 11 2 8 2 8 2 8 2 7 2 7 3 4 3 4 15 22 15 22 16 23 16 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.9924 -118.0339 122.877 -137.1407 103.8329 -15.2562 -0.5229 -122.7395 118.2504 137.4647 15.2481 -103.7621 -31.9348 154.8061 -166.2796 20.4614 179.4961 -0.5656 1.1718 -176.2516 176.0472 -1.0066 -0.4016 177.0048 161.1442 -21.895 11.2598 -171.7794 -11.9514 170.4009 -169.9822 12.3701 -1.1221 -179.2101 114.5436 -63.5444 -123.4624 58.4496 179.7622 -0.1835 -56.4724 123.5819 63.4379 -116.5078 -179.1107 0.8353 -0.7202 179.2259 179.5096 2.6696 1.5358 -175.3042 -173.5801 5.024 -0.1882 178.4158 173.4482 -5.9691 0.1516 -179.2657 -0.0808 179.8218 -178.7048 1.1978 0.1549 -179.8988 179.5806 -0.4731 0.3852 -179.8609 -179.5171 0.2368 -0.4224 179.8236 179.6315 -0.1225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7379 LenP2D= 24548.</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= 196 RedAO= T EigKep= 7.47D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 171</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00207 0.00423 0.01121 0.01213 0.01433 0.01508 0.01699 0.01772 0.01836 0.01855 0.01876 0.01906 0.01934 0.01989 0.02030 0.02040 0.02079 0.02123 0.02139 0.02143 0.02145 0.02176 0.04134 0.05066 0.05652 0.06913 0.07117 0.08342 0.08521 0.09142 0.09938 0.15319 0.15921 0.15999 0.16000 0.16000 0.16001 0.16011 0.16023 0.16100 0.21978 0.22009 0.23100 0.24185 0.24508 0.24795 0.24848 0.24955 0.25005 0.25065 0.25258 0.28571 0.29715 0.30343 0.31753 0.32119 0.32243 0.32309 0.32643 0.32859 0.34816 0.34846 0.35315 0.35369 0.35576 0.39514 0.40069 0.41645 0.41937 0.44514 0.44804 0.44971 0.45427 0.45727 0.46000 0.46174 0.46317 0.46641 0.47067 0.47398 0.47948 0.48838 0.49761 0.54657</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06321092D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070368 0.00000073</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000902 0.00000900</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.80101 2.79248 2.63188 2.56526 2.61154 2.59122 2.59025 2.60805 1.91874 1.92355 2.60182 1.91988 1.91928 2.85487 2.10603 2.10586 2.85946 2.09858 2.09871 2.65667 2.68685 2.70261 2.70280 2.66271 2.06902 2.66182 2.06855 2.67328 2.07227 2.67406 2.07209 2.06894 1.98310 2.14761 2.15248 1.97938 2.04899 2.12660 2.06099 2.09554 2.07385 2.08392 2.12541 1.78464 1.93860 1.93871 1.96795 1.96792 1.86733 1.79119 1.95968 1.95919 1.94167 1.94150 1.87187 1.93856 2.30889 2.03573 2.16895 2.18694 1.92729 2.11254 2.10961 2.06104 2.03210 2.10153 2.14956 2.10440 2.09696 2.08182 2.10408 2.09537 2.08373 2.21379 2.03111 2.03829 2.11276 2.07801 2.09242 2.11326 2.07749 2.09244 2.07084 2.10623 2.10612 -0.00189 -2.10539 2.10162 -3.14060 1.03909 -1.03709 0.00205 -2.08449 2.08815 3.14075 1.05421 -1.05634 -0.00096 3.14029 -3.13939 0.00186 3.14062 0.00071 0.00030 -3.14147 -3.14110 0.00046 -0.00087 3.14090 -3.13246 0.00916 -0.00210 3.13953 0.00149 -3.14026 3.13989 -0.00187 0.00093 -3.14083 2.08392 -1.05784 -2.08218 1.05925 -3.14151 -0.00138 -1.04247 2.09766 1.04329 -2.09976 3.14040 0.00029 -0.00105 -3.14117 -3.14101 0.00054 0.00041 -3.14122 -3.14122 0.00111 0.00070 -3.14015 3.14128 -0.00051 -0.00064 3.14075 -0.00021 -3.14156 3.14065 -0.00070 0.00009 -3.14156 -3.14130 0.00022 -0.00035 3.14074 3.14100 -0.00110 0.00041 -3.14068 -3.14112 0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00002 0.00000 -0.00003 0.00008 0.00002 -0.00007 0.00005 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00005 0.00005 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00015 0.00007 0.00010 0.00008 0.00001 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00008 -0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00007 -0.00003 -0.00001 -0.00007 0.00009 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 -0.00011 -0.00003 -0.00005 0.00002 0.00007 0.00006 -0.00013 0.00002 -0.00008 0.00001 0.00007 0.00003 -0.00013 -0.00007 -0.00010 0.00016 0.00010 0.00000 -0.00010 0.00002 -0.00001 -0.00006 0.00014 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00002 0.00008 -0.00010 0.00000 -0.00003 0.00003 0.00007 0.00001 -0.00008 0.00004 0.00007 -0.00011 -0.00006 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00002 -0.00095 -0.00078 -0.00078 0.00055 0.00072 0.00073 0.00066 0.00072 0.00059 -0.00085 -0.00079 -0.00091 -0.00096 -0.00064 0.00069 0.00101 0.00017 -0.00057 0.00025 -0.00032 0.00007 0.00006 -0.00002 0.00056 -0.00105 -0.00103 0.00035 0.00037 -0.00022 -0.00074 0.00064 0.00013 0.00089 0.00027 0.00070 0.00007 0.00088 0.00026 -0.00070 -0.00006 -0.00082 -0.00018 -0.00069 -0.00005 0.00011 -0.00054 0.00062 -0.00003 0.00032 0.00030 -0.00033 -0.00035 -0.00013 -0.00061 -0.00044 -0.00092 0.00021 0.00056 0.00052 0.00087 -0.00002 0.00004 0.00046 0.00052 -0.00015 -0.00008 -0.00050 -0.00042 0.00039 0.00009 0.00034 0.00003 -0.00031 0.00000 -0.00039 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00000 -0.00001 -0.00025 0.00009 0.00003 -0.00012 0.00005 -0.00005 -0.00006 -0.00003 -0.00006 0.00000 -0.00003 -0.00005 -0.00007 0.00005 0.00000 0.00005 -0.00003 -0.00007 0.00004 -0.00001 -0.00009 -0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00006 -0.00002 -0.00004 -0.00008 0.00005 0.00001 -0.00008 0.00010 -0.00012 -0.00004 0.00017 -0.00006 -0.00003 0.00002 0.00024 -0.00028 0.00011 -0.00006 -0.00025 0.00014 0.00001 0.00011 0.00004 0.00005 -0.00006 0.00001 -0.00006 0.00004 0.00001 0.00009 -0.00016 0.00007 0.00009 -0.00002 -0.00007 -0.00004 0.00000 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00006 -0.00006 0.00001 -0.00005 0.00005 0.00001 -0.00009 0.00009 -0.00001 0.00000 0.00001 0.00195 0.00172 0.00159 -0.00084 -0.00107 -0.00120 -0.00216 -0.00201 -0.00199 0.00064 0.00079 0.00081 0.00089 0.00125 -0.00217 -0.00181 0.00033 -0.00026 -0.00003 0.00063 0.00036 -0.00069 0.00051 -0.00016 -0.00270 -0.00161 -0.00018 0.00091 -0.00074 -0.00015 0.00039 0.00098 -0.00091 -0.00081 -0.00087 -0.00077 -0.00076 -0.00066 0.00097 0.00149 0.00065 0.00117 0.00079 0.00130 0.00015 -0.00038 0.00007 -0.00046 0.00033 -0.00079 0.00043 -0.00069 0.00006 -0.00013 -0.00030 -0.00048 -0.00015 0.00001 0.00021 0.00036 0.00018 0.00000 0.00037 0.00019 0.00000 0.00001 -0.00015 -0.00014 0.00003 0.00058 0.00021 0.00076 -0.00012 -0.00067 -0.00013 -0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">0.00015 0.00005 -0.00015 0.00017 0.00003 -0.00017 0.00006 -0.00002 -0.00009 -0.00002 0.00003 -0.00003 -0.00006 -0.00004 -0.00011 0.00001 0.00007 0.00002 -0.00004 -0.00013 0.00013 -0.00001 -0.00011 -0.00007 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00009 -0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00006 0.00012 0.00008 -0.00019 0.00014 -0.00020 -0.00003 0.00024 -0.00004 -0.00016 -0.00005 0.00014 -0.00012 0.00021 -0.00007 -0.00035 0.00017 0.00000 0.00005 0.00018 0.00005 -0.00006 0.00000 -0.00010 0.00004 0.00006 0.00011 -0.00008 -0.00003 0.00009 -0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00007 -0.00008 -0.00006 0.00009 -0.00003 0.00001 -0.00008 0.00007 0.00003 -0.00014 0.00012 -0.00004 0.00001 0.00003 0.00100 0.00094 0.00081 -0.00029 -0.00035 -0.00048 -0.00150 -0.00129 -0.00140 -0.00021 0.00000 -0.00010 -0.00007 0.00061 -0.00148 -0.00080 0.00050 -0.00083 0.00022 0.00031 0.00043 -0.00064 0.00049 0.00040 -0.00375 -0.00265 0.00017 0.00128 -0.00097 -0.00089 0.00103 0.00111 -0.00002 -0.00055 -0.00017 -0.00070 0.00012 -0.00040 0.00028 0.00144 -0.00017 0.00099 0.00010 0.00125 0.00026 -0.00092 0.00069 -0.00048 0.00065 -0.00049 0.00010 -0.00104 -0.00007 -0.00074 -0.00073 -0.00141 0.00007 0.00057 0.00073 0.00123 0.00016 0.00004 0.00083 0.00071 -0.00015 -0.00006 -0.00065 -0.00056 0.00043 0.00067 0.00055 0.00080 -0.00043 -0.00068 -0.00052 -0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.80115 2.79253 2.63174 2.56543 2.61158 2.59105 2.59031 2.60803 1.91865 1.92353 2.60185 1.91985 1.91922 2.85484 2.10592 2.10586 2.85953 2.09860 2.09867 2.65654 2.68698 2.70261 2.70269 2.66264 2.06901 2.66182 2.06856 2.67328 2.07224 2.67397 2.07208 2.06890 1.98310 2.14763 2.15246 1.97933 2.04911 2.12668 2.06080 2.09568 2.07365 2.08389 2.12565 1.78459 1.93844 1.93866 1.96809 1.96780 1.86754 1.79112 1.95933 1.95936 1.94167 1.94155 1.87205 1.93861 2.30884 2.03574 2.16885 2.18699 1.92735 2.11265 2.10953 2.06101 2.03219 2.10148 2.14952 2.10442 2.09697 2.08179 2.10409 2.09544 2.08365 2.21373 2.03119 2.03826 2.11277 2.07793 2.09249 2.11328 2.07735 2.09255 2.07080 2.10625 2.10614 -0.00089 -2.10445 2.10243 -3.14089 1.03874 -1.03757 0.00056 -2.08578 2.08675 3.14054 1.05421 -1.05645 -0.00103 3.14090 -3.14087 0.00106 3.14112 -0.00012 0.00052 -3.14116 -3.14067 -0.00018 -0.00038 3.14130 -3.13621 0.00652 -0.00192 3.14081 0.00053 -3.14115 3.14092 -0.00076 0.00091 -3.14138 2.08375 -1.05854 -2.08206 1.05885 -3.14123 0.00006 -1.04264 2.09865 1.04339 -2.09850 3.14066 -0.00063 -0.00036 3.14154 -3.14036 0.00005 0.00051 3.14092 -3.14129 0.00036 -0.00003 -3.14156 3.14135 0.00006 0.00008 -3.14121 -0.00005 -3.14152 3.14148 0.00000 -0.00006 3.14156 3.14123 -0.00034 0.00008 3.14141 3.14155 -0.00030 -0.00002 -3.14136 3.14155 0.00021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000021 0.005063 0.000704</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.187314e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 12 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 7 10 9 14 11 14 11 24 25 14 29 30 8 18 19 9 20 21 9 11 12 13 15 22 16 23 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4822 1.4777 1.3927 1.3575 1.382 1.3712 1.3707 1.3801 1.0154 1.0179 1.3768 1.016 1.0156 1.5107 1.1145 1.1144 1.5132 1.1105 1.1106 1.4058 1.4218 1.4302 1.4303 1.409 1.0949 1.4086 1.0946 1.4146 1.0966 1.4151 1.0965 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 6 7 9 11 11 11 24 14 14 29 1 1 1 8 8 18 1 1 1 9 9 20 6 6 9 2 2 7 1 1 12 3 3 4 10 10 15 10 10 16 2 2 3 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 10 10 14 14 24 25 25 29 30 30 8 18 19 18 19 19 9 20 21 20 21 21 9 11 11 7 8 8 12 13 13 4 8 8 15 22 22 16 23 23 3 5 5 17 26 26 17 27 27 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">113.623 123.0489 123.3279 113.4104 117.3986 121.845 118.0862 120.0657 118.8229 119.3999 121.777 102.2521 111.0736 111.0801 112.7553 112.7532 106.99 102.6277 112.2815 112.2533 111.2496 111.2395 107.2501 111.0713 132.2899 116.6389 124.2715 125.3026 110.4258 121.0396 120.8717 118.0887 116.4307 120.4087 123.1606 120.5733 120.1472 119.2795 120.555 120.0558 119.3892 126.8408 116.3739 116.7852 121.0521 119.0611 119.8868 121.0806 119.0317 119.8877 118.6503 120.6782 120.6715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 14 14 9 9 14 14 11 11 24 24 25 25 29 29 30 30 1 1 18 18 19 19 1 1 20 20 21 21 6 6 11 11 6 6 9 9 1 1 13 13 1 1 12 12 10 10 22 22 10 10 23 23 12 12 26 26 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 9 9 14 14 11 11 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">8 18 19 8 18 19 9 20 21 9 20 21 12 13 12 13 7 8 3 5 4 8 2 5 3 8 3 8 2 3 2 3 9 11 9 11 9 11 2 8 2 8 2 8 2 7 2 7 3 4 3 4 15 22 15 22 16 23 16 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-0.1084 -120.6298 120.4138 -179.9429 59.5357 -59.4208 0.1177 -119.4324 119.6421 179.9518 60.4017 -60.5239 -0.055 179.9254 -179.8735 0.1068 179.9443 0.0404 0.0172 -179.9931 -179.9718 0.0262 -0.0498 179.9605 -179.477 0.5251 -0.1203 179.8818 0.0856 -179.9237 179.9022 -0.1071 0.0532 -179.9563 119.3997 -60.6098 -119.3 60.6905 -179.9954 -0.0791 -59.729 120.1873 59.7764 -120.3073 179.9319 0.0166 -0.0603 180.0245 -179.9667 0.0311 0.0234 180.0212 -179.9788 0.0635 0.0403 -179.9174 179.9822 -0.0291 -0.0369 -180.0482 -0.0122 -179.9983 179.9459 -0.0402 0.0053 180.0016 180.0166 0.0128 -0.02 179.9513 179.9659 -0.0628 0.0235 -179.9478 180.0272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="0.892383"
                                 y3="0.023444"
                                 z3="0.803547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.411043"
                                 y3="1.514461"
                                 z3="0.086788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.669585"
                                 y3="-0.568567"
                                 z3="-0.376469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.668273"
                                 y3="-2.690401"
                                 z3="-0.164075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.688044"
                                 y3="1.551323"
                                 z3="-0.570868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.042136"
                                 y3="-1.199052"
                                 z3="0.520452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.037347"
                                 y3="1.256832"
                                 z3="0.67532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.318326"
                                 y3="-0.665404"
                                 z3="0.19988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.329002"
                                 y3="0.745151"
                                 z3="0.298994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.207105"
                                 y3="0.058961"
                                 z3="0.256535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.52588"
                                 y3="-1.308877"
                                 z3="-0.129132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.929227"
                                 y3="-1.14655"
                                 z3="0.093688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.85778"
                                 y3="1.287928"
                                 z3="0.004399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.567702"
                                 y3="0.802524"
                                 z3="-0.263759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.261759"
                                 y3="-1.109906"
                                 z3="-0.313903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.191519"
                                 y3="1.300533"
                                 z3="-0.401653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.901036"
                                 y3="0.10751"
                                 z3="-0.568039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.037907"
                                 y3="-1.812122"
                                 z3="1.449639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.448167"
                                 y3="-1.815322"
                                 z3="-0.308365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.416206"
                                 y3="1.992628"
                                 z3="-0.068332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.021633"
                                 y3="1.764726"
                                 z3="1.668243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.464153"
                                 y3="-2.104653"
                                 z3="0.304504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.332272"
                                 y3="2.230704"
                                 z3="0.132446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.848264"
                                 y3="-3.261369"
                                 z3="-0.277984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.528886"
                                 y3="-3.075551"
                                 z3="-0.53077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.810824"
                                 y3="-2.043754"
                                 z3="-0.433817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.684147"
                                 y3="2.254113"
                                 z3="-0.591813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.938575"
                                 y3="0.126126"
                                 z3="-0.887295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.692822"
                                 y3="2.537966"
                                 z3="-0.360027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.577248"
                                 y3="1.088297"
                                 z3="-0.679236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1618999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="-3.306959"
                                 z3="-0.061077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.713879"
                                 y3="-3.073051"
                                 z3="-0.066517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.941504"
                                 y3="-2.072006"
                                 z3="-0.040747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.899748"
                                 y3="2.270901"
                                 z3="0.030864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.198276"
                                 y3="0.111522"
                                 z3="-0.001739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.800974"
                                 y3="2.518901"
                                 z3="0.015418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.738666"
                                 y3="1.012072"
                                 z3="-0.010385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1618999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.651867 0.000000 4.682449 2.461758 0.000000 4.543837 4.211172 2.338732 0.000000 5.874511 2.344348 2.339958 4.678518 0.000000 1.482228 3.716190 3.886229 3.193498 5.586825 0.000000 1.477715 2.538852 4.251433 4.862312 4.877915 2.477102 0.000000 2.330176 2.454561 2.423932 2.464344 4.098470 1.510735 2.398101 0.000000 2.334728 1.357476 2.747210 3.700976 3.544353 2.405393 1.513162 1.405850 0.000000 1.392733 4.957461 6.066049 5.720271 7.230507 2.527510 2.526830 3.681704 3.687131 0.000000 3.740429 2.832519 1.371214 1.380121 3.586236 2.682271 3.720552 1.421819 2.406330 5.064338 0.000000 2.457472 6.101233 6.800778 5.959675 8.270733 2.938557 3.835062 4.381699 4.763882 1.430162 5.620008 0.000000 2.455521 5.471375 7.014063 6.988141 7.814225 3.836023 2.938535 4.757908 4.385876 1.430262 6.178292 2.453002 0.000000 4.579297 1.381970 1.370702 3.586260 1.376823 4.212222 3.735464 2.721671 2.289825 5.957371 2.342838 6.935625 6.659891 0.000000 3.741563 7.386507 8.204125 7.334440 9.609715 4.347602 4.992740 5.782161 6.075804 2.465921 7.028947 1.409048 2.820702 8.292964 0.000000 3.739715 6.879033 8.379874 8.185237 9.222343 4.992874 4.347104 6.069462 5.785970 2.465373 7.478873 2.820128 1.408574 8.065068 2.433749 0.000000 4.258979 7.739812 8.922713 8.354670 10.052229 5.218335 5.218107 6.518395 6.523579 2.866248 7.864787 2.458247 2.458537 8.807637 1.414640 1.415051 0.000000 2.151038 4.425778 4.342119 3.295337 6.168685 1.114465 3.236547 2.197002 3.176452 2.862863 3.082684 2.929732 4.210507 4.810888 4.270108 5.225164 5.268942 0.000000 2.151047 4.424573 4.341976 3.296539 6.167429 1.114371 3.235127 2.196904 3.175714 2.862188 3.083033 2.929014 4.209419 4.809939 4.269339 5.224040 5.268032 1.791550 0.000000 2.159009 2.888227 4.806293 5.562492 5.155442 3.238114 1.110522 3.157287 2.177379 2.885428 4.399669 4.231438 2.957794 4.148714 5.250531 4.298650 5.297251 4.138440 3.729552 0.000000 2.158716 2.888390 4.806884 5.563393 5.156078 3.239260 1.110591 3.158021 2.177304 2.885797 4.400434 4.232647 2.957644 4.149265 5.251674 4.298793 5.297890 3.732829 4.138196 1.788336 0.000000 2.709410 6.151471 6.440783 5.268558 8.158491 2.588435 4.185871 4.099126 4.794613 2.194753 5.158994 1.094879 3.452347 6.788804 2.166377 3.914869 3.441945 2.384969 2.383893 4.703900 4.705774 0.000000 2.704527 4.983865 6.834390 7.173258 7.311408 4.185369 2.587216 4.786562 4.100276 2.193654 6.190920 3.451498 1.094631 6.276027 3.915218 2.166935 3.442746 4.686602 4.685330 2.409948 2.409075 4.369048 0.000000 4.389972 4.852667 3.278929 1.015355 5.608833 2.925610 5.011172 2.713446 4.093775 5.396402 2.101050 5.404047 6.752694 4.432983 6.726263 7.842325 7.850124 2.839840 2.846691 5.736452 5.734957 4.591861 7.090064 0.000000 5.533495 4.745259 2.491626 1.017901 4.716747 4.207509 5.745954 3.363790 4.471157 6.732493 2.064857 6.970525 7.984710 3.856394 8.338812 9.196489 9.371487 4.279119 4.280996 6.415453 6.415820 6.253362 8.129977 1.761434 0.000000 4.619940 8.266590 8.860460 7.738086 10.424543 4.974834 5.958673 6.467681 6.928420 3.452524 7.612215 2.165419 3.917267 9.079741 1.096598 3.431385 2.179383 4.759033 4.758311 6.256021 6.257489 2.477186 5.011807 7.019082 8.713118 0.000000 4.617282 7.444233 9.149360 9.134833 9.780205 5.958723 4.974296 6.921604 6.470517 3.451801 8.342463 3.916598 2.164596 8.705699 3.431238 1.096504 2.179686 6.231669 6.230409 4.786982 4.786849 5.011366 2.477883 8.848032 10.137153 4.343698 0.000000 5.353817 8.816756 10.015352 9.396916 11.136028 6.287277 6.287013 7.607818 7.612903 3.961085 8.945540 3.450708 3.450784 9.898786 2.186394 2.186695 1.094838 6.290592 6.289913 6.319539 6.319960 4.343988 4.344803 8.853162 10.411365 2.519681 2.519952 0.000000 6.156683 2.504824 3.261851 5.587710 1.015956 6.100883 4.977694 4.677578 3.846238 7.450843 4.403935 8.604707 7.856347 2.067977 9.889258 9.250170 10.195336 6.730967 6.729060 5.124463 5.125443 8.614157 7.227520 6.478576 5.697229 10.770119 9.703904 11.259631 0.000000 6.651386 3.271646 2.516021 4.741887 1.015642 6.188342 5.768389 4.677673 4.358640 8.030980 3.880375 8.986009 8.705136 2.073664 10.354491 10.113107 10.880367 6.703165 6.701668 6.083499 6.084702 8.776774 8.255490 5.733596 4.559731 11.116587 10.712712 11.970867 1.774955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3189573 0.2247570 0.1925060</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= 189 190 191 191 191 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8256 NPrTT= 42591 LenC2= 7335 LenP2D= 24400.</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= 196 RedAO= T EigKep= 7.35D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-737.612826626679</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.681515674591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068689047912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.852785447588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171269772997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.857597629609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004812182021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.874501292792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016903663183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875968519938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001467227146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.876003632423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035112486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.876018299484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014667061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875890609419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127690065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875890029870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000579549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891171938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001142068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891294263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891326642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891327163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891327295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891327295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.875891327314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-737.875891327</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.345331301895e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.952125872962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.362442316004e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</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=  19306 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">-7.51173006e-01 -7.72540060e-01 -2.59879092e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 7 7 7 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">-0.009217257 0.003191825 -0.028276639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019384521 0.004630394 -0.004513419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004235082 0.005699590 0.002085737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661310 0.007987935 -0.004311290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004573881 -0.003835971 0.006227014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006887641 -0.005749198 0.013107567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005260048 0.004351181 0.013404795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005848571 0.011431416 0.003114629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001212214 -0.013407072 -0.001274080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014974190 -0.001952450 0.016618333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016595722 0.001663584 0.000348153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001890858 -0.002673899 -0.000193275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003341300 0.004121190 0.001093719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013177020 -0.003809091 -0.000748466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004391172 -0.009076982 -0.002577799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535569 0.008458574 -0.003076161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010669290 0.000498094 -0.003101212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786423 -0.004204073 -0.004189252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003021539 0.000949983 0.000375894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367342 -0.004744831 0.000785412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002467989 0.002052593 -0.005640053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002372934 -0.004620962 0.002339895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729294 0.003791789 0.001927186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010712579 -0.006687121 0.002483262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008999268 0.001136267 -0.000495545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001976008 -0.003924442 -0.000421960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586276 0.003846694 -0.000805763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006291956 0.000129130 -0.001548061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004765160 0.008002084 0.000357422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005253792 -0.007256230 -0.003096043</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028276639</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006976018</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890452083213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890483877676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031794463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890483732087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484264821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484437526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484446625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484446917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484446978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484446981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-737.890484447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.343133781309e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.940124735113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.356569520451e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="196">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.343133781308D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1856.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 11:09:59 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N 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="30">-0.195935 -0.070481 -0.117852 -0.611476 -0.574906 -0.489736 -0.457942 0.102928 0.030007 0.444948 0.117410 -0.375770 -0.366591 -0.042308 -0.235382 -0.241174 -0.265140 0.241006 0.216569 0.228847 0.249492 0.236092 0.224866 0.309060 0.322871 0.222884 0.224200 0.229661 0.323622 0.320233</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.15907 0.83119 0.80675 0.70653 0.94773 0.91218 1.23905 0.10417 0.05405 0.43995 1.15969 0.83038 0.88005 0.74212 0.90250 1.12404 0.92075 -0.10761 0.30605 0.30645 1.15963 0.83050 0.87446 0.71799 1.07828 0.94512 0.94158 0.24301 -0.00157 0.32929 1.15906 0.83134 0.81802 0.74226 0.99393 0.95467 1.20644 0.20469 0.18321 0.54615 1.15906 0.83136 0.82160 0.72436 0.96529 0.98760 1.20414 0.18023 0.17863 0.54002 1.17428 0.81418 0.72704 0.67996 0.84793 0.84702 0.95243 0.10785 0.11955 0.20284 1.17427 0.81417 0.73086 0.66263 0.84389 0.85083 0.96147 0.09924 0.09801 0.21592 1.17418 0.81398 0.73879 0.39724 0.88231 0.90373 0.87062 -0.07085 -0.05577 0.25902 1.17441 0.81383 0.76586 0.42168 0.89655 0.91316 0.75240 -0.09022 0.14408 0.21876 1.17439 0.81415 0.76858 0.28861 0.83506 0.95208 0.79044 -0.07678 -0.15784 0.19370 1.17442 0.81404 0.77456 0.26985 0.91998 0.85057 0.77512 0.11342 -0.01385 0.17849 1.17431 0.81416 0.74498 0.53678 0.92027 0.90670 0.81083 0.00319 0.15069 0.28922 1.17431 0.81415 0.74545 0.53845 0.92168 0.90766 0.80793 -0.00094 0.15141 0.28475 1.17444 0.81426 0.78358 0.24172 0.86925 0.87420 0.78368 0.09670 0.21149 0.18845 1.17442 0.81411 0.75417 0.53210 0.91880 0.93188 0.74974 0.02699 0.08666 0.24889 1.17442 0.81411 0.75420 0.53424 0.91908 0.93250 0.74871 0.02624 0.08746 0.24842 1.17437 0.81422 0.74955 0.52568 0.92937 0.90072 0.78806 0.15149 -0.03191 0.26398 0.51095 0.26330 0.51095 0.26291 0.50941 0.24644 0.50940 0.24650 0.51966 0.24704 0.51901 0.23977 0.49455 0.18188 0.48731 0.18306 0.51709 0.26684 0.51695 0.26537 0.51629 0.26026 0.48897 0.18232 0.48982 0.18503</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N 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="30">-0.200670 -0.064419 -0.118288 -0.639773 -0.592289 -0.473077 -0.451282 0.086751 -0.010497 0.417605 0.143410 -0.351124 -0.344855 -0.037765 -0.237778 -0.239371 -0.265517 0.225751 0.226139 0.244146 0.244107 0.233305 0.241228 0.323573 0.329624 0.216072 0.217683 0.223450 0.328705 0.325157</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.83534867e-01 -8.93329946e-01 -1.32705545e-02</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">-2.4999 -2.2706 -0.0337</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4450 -81.2725 -106.1649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7319 0.0696 0.3548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1825 11.3549 -13.5374 0.7319 0.0696 0.3548</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.9876 -35.5907 4.3763 -26.3555 27.4509 1.3640 -9.1495 2.5384 0.5924 0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5051.1574 -898.3346 -126.5393 -222.1768 -3.7039 63.0885 -3.8465 -5.4489 -8.7402 -935.0107 -1143.0663 -222.8153 1.9269 0.0528 -7.9634</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">-737.8904844</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.025E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.427E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6226384,8.4421214,-10.0647598,0.5441367,0.0517301,0.2637501</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9835349 -0.8933299 -0.0132706</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.84468376"
                        y3="0.06315987"
                        z3="-0.00949945">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000070600 0.000042348 -0.000042036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036517 0.000055067 0.000041948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000075491 -0.000069779 -0.000055236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046912 -0.000051591 0.000071430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000078763 0.000002732 -0.000031080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022627 -0.000031816 0.000060095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012766 0.000024608 0.000152982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042731 0.000067971 0.000014421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043708 -0.000119308 -0.000133056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019223 -0.000005019 -0.000036949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000136088 -0.000016854 0.000066879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051937 -0.000011442 -0.000013842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024305 -0.000027027 -0.000011679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016050 0.000072061 0.000005151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017398 0.000007287 0.000002350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027148 -0.000046364 -0.000003822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010449 0.000026240 0.000040272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019273 0.000036314 -0.000024128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000030466 -0.000005985 -0.000031020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020061 -0.000000984 -0.000033027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001539 -0.000008250 -0.000015656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013831 0.000016187 0.000027630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001452 -0.000000777 0.000015448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000035397 0.000036855 -0.000065339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014463 0.000023954 -0.000012906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011878 0.000007333 0.000005852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017774 -0.000001335 0.000009765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000021333 -0.000001557 -0.000034369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000027734 -0.000017735 0.000014659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000037059 -0.000003134 0.000015259</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.5060016"
                        y3="1.51532461"
                        z3="0.00646787"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.79293148"
                        y3="-0.58296202"
                        z3="-0.02896889"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.77208698"
                        y3="-2.68689841"
                        z3="-0.06055564"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.85031705"
                        y3="1.50424903"
                        z3="0.00084731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04630668"
                        y3="-1.18546988"
                        z3="-0.03227933"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02293829"
                        y3="1.29120272"
                        z3="0.00746"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37023902"
                        y3="-0.66042134"
                        z3="-0.02584513"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38821386"
                        y3="0.74512869"
                        z3="-0.00306614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.23737111"
                        y3="0.07427319"
                        z3="-0.00797321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63287572"
                        y3="-1.31399401"
                        z3="-0.03848201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98458107"
                        y3="-1.14501209"
                        z3="-0.02758389"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96142276"
                        y3="1.30754722"
                        z3="0.01286546"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.67772577"
                        y3="0.78272382"
                        z3="-0.00765266"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.39344445"
                        y3="-1.12231035"
                        z3="-0.02540036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.36999099"
                        y3="1.31099629"
                        z3="0.01465881"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.10349114"
                        y3="0.10103996"
                        z3="-0.00411748"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.27383327"
                        y3="-1.82279929"
                        z3="0.85320127"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2769546"
                        y3="-1.79221557"
                        z3="-0.93808447"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.21149991"
                        y3="1.9362558"
                        z3="-0.87662745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.20853905"
                        y3="1.90900358"
                        z3="0.91149883"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.46458861"
                        y3="-2.10836927"
                        z3="-0.04519612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.42189187"
                        y3="2.25986643"
                        z3="0.02741476"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.96805347"
                        y3="-3.3069594"
                        z3="-0.06107725"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.71387928"
                        y3="-3.07305105"
                        z3="-0.06651699"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.94150415"
                        y3="-2.07200629"
                        z3="-0.04074698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.89974754"
                        y3="2.27090103"
                        z3="0.03086368"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.19827629"
                        y3="0.11152222"
                        z3="-0.00173878"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.80097432"
                        y3="2.51890105"
                        z3="0.01541754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.73866599"
                        y3="1.01207246"
                        z3="-0.01038529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1618999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.84468"
                        y3="0.06316"
                        z3="-0.0095"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.5060"
                        y3="1.51533"
                        z3="0.00647"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.79293"
                        y3="-0.58296"
                        z3="-0.02897"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.77209"
                        y3="-2.6869"
                        z3="-0.06056"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.85032"
                        y3="1.50425"
                        z3="0.00085"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04631"
                        y3="-1.18547"
                        z3="-0.03228"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02294"
                        y3="1.2912"
                        z3="0.00746"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37024"
                        y3="-0.66042"
                        z3="-0.02585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38821"
                        y3="0.74513"
                        z3="-0.00307"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.23737"
                        y3="0.07427"
                        z3="-0.00797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63288"
                        y3="-1.31399"
                        z3="-0.03848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98458"
                        y3="-1.14501"
                        z3="-0.02758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96142"
                        y3="1.30755"
                        z3="0.01287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.67773"
                        y3="0.78272"
                        z3="-0.00765"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.39344"
                        y3="-1.12231"
                        z3="-0.0254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.36999"
                        y3="1.3110"
                        z3="0.01466"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.10349"
                        y3="0.10104"
                        z3="-0.00412"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.27383"
                        y3="-1.8228"
                        z3="0.8532"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.27696"
                        y3="-1.79222"
                        z3="-0.93808"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2115"
                        y3="1.93626"
                        z3="-0.87663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.20854"
                        y3="1.9090"
                        z3="0.9115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.46459"
                        y3="-2.10837"
                        z3="-0.0452"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.42189"
                        y3="2.25987"
                        z3="0.02742"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.96805"
                        y3="-3.30696"
                        z3="-0.06108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.71388"
                        y3="-3.07305"
                        z3="-0.06652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9415"
                        y3="-2.07201"
                        z3="-0.04075"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.89975"
                        y3="2.2709"
                        z3="0.03086"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.19828"
                        y3="0.11152"
                        z3="-0.00174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.80097"
                        y3="2.5189"
                        z3="0.01542"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.73867"
                        y3="1.01207"
                        z3="-0.01039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C12H13N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1618999999999</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/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12537.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=000272226-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">000272226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 14 14 14 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="30">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 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="30">2 2 2 2 2 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000156 0.000045 0.014137 0.002103</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.824901e-07</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">1111.3513829467</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.844684"
                                 y3="0.06316"
                                 z3="-0.009499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.506002"
                                 y3="1.515325"
                                 z3="0.006468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.792931"
                                 y3="-0.582962"
                                 z3="-0.028969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.772087"
                                 y3="-2.686898"
                                 z3="-0.060556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.850317"
                                 y3="1.504249"
                                 z3="0.000847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.046307"
                                 y3="-1.18547"
                                 z3="-0.032279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.022938"
                                 y3="1.291203"
                                 z3="0.00746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.370239"
                                 y3="-0.660421"
                                 z3="-0.025845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.388214"
                                 y3="0.745129"
                                 z3="-0.003066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.237371"
                                 y3="0.074273"
                                 z3="-0.007973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.632876"
                                 y3="-1.313994"
                                 z3="-0.038482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.984581"
                                 y3="-1.145012"
                                 z3="-0.027584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.961423"
                                 y3="1.307547"
                                 z3="0.012865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.677726"
                                 y3="0.782724"
                                 z3="-0.007653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.393444"
                                 y3="-1.12231"
                                 z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.369991"
                                 y3="1.310996"
                                 z3="0.014659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.103491"
                                 y3="0.10104"
                                 z3="-0.004117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.273833"
                                 y3="-1.822799"
                                 z3="0.853201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.276955"
                                 y3="-1.792216"
                                 z3="-0.938084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2115"
                                 y3="1.936256"
                                 z3="-0.876627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.208539"
                                 y3="1.909004"
                                 z3="0.911499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.464589"
                                 y3="-2.108369"
                                 z3="-0.045196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.421892"
                                 y3="2.259866"
                                 z3="0.027415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.968053"
                                 y3="-3.306959"
                                 z3="-0.061077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.713879"
                                 y3="-3.073051"
                                 z3="-0.066517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.941504"
                                 y3="-2.072006"
                                 z3="-0.040747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.899748"
                                 y3="2.270901"
                                 z3="0.030864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.198276"
                                 y3="0.111522"
                                 z3="-0.001739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.800974"
                                 y3="2.518901"
                                 z3="0.015418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.738666"
                                 y3="1.012072"
                                 z3="-0.010385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1618999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.651867 0.000000 4.682449 2.461758 0.000000 4.543837 4.211172 2.338732 0.000000 5.874511 2.344348 2.339958 4.678517 0.000000 1.482229 3.716191 3.886229 3.193498 5.586825 0.000000 1.477716 2.538852 4.251432 4.862312 4.877914 2.477102 0.000000 2.330176 2.454562 2.423932 2.464344 4.098469 1.510735 2.398101 0.000000 2.334728 1.357477 2.747210 3.700975 3.544353 2.405393 1.513161 1.405849 0.000000 1.392732 4.957462 6.066048 5.720271 7.230507 2.527510 2.526830 3.681704 3.687131 0.000000 3.740430 2.832519 1.371213 1.380120 3.586235 2.682271 3.720552 1.421819 2.406330 5.064338 0.000000 2.457471 6.101234 6.800777 5.959675 8.270733 2.938556 3.835062 4.381699 4.763882 1.430162 5.620009 0.000000 2.455521 5.471375 7.014062 6.988141 7.814225 3.836023 2.938535 4.757908 4.385876 1.430262 6.178292 2.453002 0.000000 4.579298 1.381970 1.370702 3.586260 1.376823 4.212222 3.735464 2.721671 2.289825 5.957372 2.342838 6.935625 6.659892 0.000000 3.741562 7.386507 8.204124 7.334440 9.609715 4.347601 4.992739 5.782161 6.075804 2.465921 7.028946 1.409048 2.820701 8.292964 0.000000 3.739715 6.879033 8.379873 8.185236 9.222343 4.992874 4.347104 6.069462 5.785970 2.465373 7.478873 2.820128 1.408573 8.065068 2.433749 0.000000 4.258979 7.739813 8.922713 8.354670 10.052229 5.218334 5.218107 6.518395 6.523579 2.866248 7.864787 2.458247 2.458537 8.807637 1.414640 1.415051 0.000000 2.151038 4.425778 4.342118 3.295337 6.168685 1.114465 3.236547 2.197002 3.176452 2.862863 3.082684 2.929732 4.210507 4.810887 4.270108 5.225164 5.268942 0.000000 2.151048 4.424574 4.341976 3.296539 6.167430 1.114371 3.235128 2.196904 3.175715 2.862188 3.083034 2.929014 4.209418 4.809940 4.269338 5.224039 5.268032 1.791549 0.000000 2.159009 2.888227 4.806293 5.562492 5.155442 3.238114 1.110522 3.157287 2.177379 2.885428 4.399669 4.231438 2.957794 4.148714 5.250530 4.298650 5.297251 4.138440 3.729553 0.000000 2.158717 2.888390 4.806884 5.563393 5.156078 3.239260 1.110591 3.158021 2.177304 2.885797 4.400434 4.232647 2.957645 4.149265 5.251673 4.298793 5.297890 3.732829 4.138196 1.788336 0.000000 2.709410 6.151472 6.440783 5.268558 8.158491 2.588435 4.185872 4.099126 4.794613 2.194753 5.158995 1.094878 3.452347 6.788804 2.166376 3.914869 3.441944 2.384969 2.383893 4.703900 4.705774 0.000000 2.704527 4.983866 6.834389 7.173258 7.311408 4.185368 2.587216 4.786561 4.100276 2.193654 6.190921 3.451498 1.094631 6.276027 3.915217 2.166935 3.442746 4.686601 4.685329 2.409948 2.409075 4.369047 0.000000 4.389972 4.852667 3.278928 1.015355 5.608833 2.925610 5.011171 2.713445 4.093775 5.396401 2.101050 5.404047 6.752693 4.432984 6.726263 7.842324 7.850123 2.839839 2.846691 5.736452 5.734957 4.591861 7.090063 0.000000 5.533495 4.745260 2.491626 1.017901 4.716747 4.207509 5.745954 3.363790 4.471157 6.732492 2.064857 6.970525 7.984710 3.856394 8.338811 9.196489 9.371487 4.279119 4.280996 6.415453 6.415820 6.253362 8.129976 1.761434 0.000000 4.619940 8.266591 8.860460 7.738086 10.424543 4.974834 5.958674 6.467681 6.928420 3.452524 7.612215 2.165419 3.917266 9.079741 1.096598 3.431384 2.179383 4.759033 4.758310 6.256021 6.257489 2.477186 5.011807 7.019081 8.713117 0.000000 4.617282 7.444234 9.149360 9.134833 9.780206 5.958723 4.974297 6.921604 6.470518 3.451802 8.342464 3.916598 2.164597 8.705700 3.431237 1.096505 2.179686 6.231670 6.230409 4.786982 4.786850 5.011366 2.477883 8.848032 10.137153 4.343698 0.000000 5.353816 8.816756 10.015352 9.396916 11.136027 6.287276 6.287013 7.607818 7.612903 3.961085 8.945540 3.450707 3.450783 9.898786 2.186394 2.186694 1.094838 6.290592 6.289913 6.319539 6.319960 4.343987 4.344802 8.853161 10.411365 2.519681 2.519952 0.000000 6.156682 2.504824 3.261851 5.587710 1.015956 6.100883 4.977694 4.677578 3.846237 7.450842 4.403934 8.604707 7.856347 2.067977 9.889257 9.250169 10.195335 6.730966 6.729061 5.124462 5.125442 8.614157 7.227519 6.478575 5.697229 10.770119 9.703904 11.259630 0.000000 6.651386 3.271645 2.516021 4.741886 1.015642 6.188342 5.768389 4.677673 4.358640 8.030980 3.880374 8.986008 8.705136 2.073664 10.354490 10.113107 10.880367 6.703165 6.701668 6.083500 6.084702 8.776774 8.255491 5.733596 4.559731 11.116586 10.712712 11.970867 1.774955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13N5</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="N"
                                 id="a1"
                                 x3="0.908166"
                                 y3="-0.077246"
                                 z3="-0.001598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.433542"
                                 y3="-1.55004"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.733341"
                                 y3="0.540599"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.725443"
                                 y3="2.651004"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.777887"
                                 y3="-1.553279"
                                 z3="0.001348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.102128"
                                 y3="1.16666"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.093978"
                                 y3="-1.310429"
                                 z3="-0.000562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.311167"
                                 y3="0.632882"
                                 z3="-0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.320504"
                                 y3="-0.772936"
                                 z3="-0.000977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.300895"
                                 y3="-0.079825"
                                 z3="-0.000646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.577798"
                                 y3="1.278803"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.040598"
                                 y3="1.144185"
                                 z3="0.000984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.032513"
                                 y3="-1.308803"
                                 z3="-0.000848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.609748"
                                 y3="-0.824519"
                                 z3="0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.449575"
                                 y3="1.130107"
                                 z3="0.001488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.441077"
                                 y3="-1.303626"
                                 z3="-0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.167128"
                                 y3="-0.089041"
                                 z3="0.000661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.327301"
                                 y3="1.79135"
                                 z3="-0.894855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.327474"
                                 y3="1.789001"
                                 z3="0.896692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.284934"
                                 y3="-1.940308"
                                 z3="0.893892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.284937"
                                 y3="-1.941239"
                                 z3="-0.894444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.514693"
                                 y3="2.104487"
                                 z3="0.002552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.498843"
                                 y3="-2.264529"
                                 z3="-0.001281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.925218"
                                 y3="3.275924"
                                 z3="-0.007789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.669588"
                                 y3="3.031409"
                                 z3="-0.001551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.991788"
                                 y3="2.083276"
                                 z3="0.002774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.976723"
                                 y3="-2.260394"
                                 z3="-0.000457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.261959"
                                 y3="-0.092833"
                                 z3="0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.722313"
                                 y3="-2.567712"
                                 z3="0.00285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.669248"
                                 y3="-1.066453"
                                 z3="0.003353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1618999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3189574 0.2247570 0.1925060</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= 8256 NPrTT= 42591 LenC2= 7335 LenP2D= 24400.</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= 196 RedAO= T EigKep= 7.35D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-737.631928849229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.697143890779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065215041549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.863582775174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166438884396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.865180184601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001597409427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.889130471007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023950286406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890507567897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001377096890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890551764597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044196701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890573258635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021494038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890483727171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089531464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890483449100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000278071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484181393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000732293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484269211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484297961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484298609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484298719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.890484298764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-737.890484299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.343133837646e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.940124806558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.356569555548e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   939524096 MDV=   753017092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017092 LenY=   752978235</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523596 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=190202029.</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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.72D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.14D+02 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 5.01D-01 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.41D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 5.14D-08 2.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 5.57D-12 1.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 9.55D-16 3.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.99D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 447 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 169.01 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">255.270 7.372 179.116 -0.002 0.018 72.631</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.948 18.331 398.277 0.015 0.104 113.312</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">PT1720.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 11:17:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-14.02385 -14.01661 -14.01004 -13.98963 -13.98725 -9.99976 -9.99210 -9.94852 -9.94761 -9.93778 -9.93732 -9.91077 -9.89406 -9.89346 -9.88978 -9.88871 -9.88378 -0.91919 -0.87630 -0.86311 -0.81898 -0.79070 -0.76107 -0.71915 -0.68334 -0.66048 -0.65356 -0.60721 -0.57726 -0.56540 -0.53242 -0.52896 -0.50929 -0.49862 -0.47315 -0.46242 -0.43575 -0.43385 -0.42524 -0.41376 -0.40398 -0.38683 -0.38366 -0.37860 -0.37114 -0.36535 -0.35883 -0.34597 -0.32249 -0.31884 -0.30448 -0.28703 -0.27277 -0.25054 -0.24240 -0.21537 -0.21279 -0.19971 -0.18624 -0.15763</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.04655 -0.02675 -0.02074 -0.00636 0.03694 0.07219 0.08618 0.08930 0.09214 0.09612 0.10373 0.11778 0.11813 0.12358 0.13026 0.14372 0.14973 0.15123 0.15965 0.17812 0.18811 0.19717 0.20335 0.20632 0.21723 0.21869 0.22683 0.23628 0.23658 0.23844 0.25665 0.26734 0.26869 0.28269 0.29477 0.29981 0.31211 0.31967 0.33371 0.33845 0.33910 0.34656 0.34745 0.36321 0.36325 0.37245 0.37809 0.38260 0.38874 0.38966 0.39781 0.40271 0.40922 0.42420 0.42907 0.43475 0.43954 0.44273 0.45314 0.45395 0.45651 0.47855 0.48598 0.50332 0.51616 0.52654 0.53624 0.55172 0.56001 0.57886 0.59877 0.60010 0.60872 0.63010 0.63946 0.65604 0.66083 0.67628 0.69262 0.71081 0.71598 0.73409 0.74360 0.76740 0.79689 0.79743 0.84528 0.85917 0.88831 0.89684 0.92023 0.92625 0.93373 0.95152 0.96464 0.97495 0.98691 1.01698 1.02476 1.04422 1.06929 1.07787 1.09064 1.11968 1.12938 1.15922 1.16244 1.21701 1.23551 1.27148 1.30016 1.32142 1.32782 1.37394 1.46110 1.49554 1.50884 1.55536 1.58836 22.30006 22.38757 22.46720 22.56489 22.57002 22.57204 22.61730 22.64727 22.65033 22.70341 22.74884 22.78883 31.45477 31.47044 31.55629 31.56234 31.56965</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N 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="30">-0.200687 -0.064426 -0.118293 -0.639774 -0.592291 -0.473059 -0.451274 0.086715 -0.010480 0.417606 0.143416 -0.351125 -0.344846 -0.037751 -0.237772 -0.239378 -0.265519 0.225750 0.226144 0.244143 0.244106 0.233308 0.241220 0.323573 0.329624 0.216070 0.217684 0.223451 0.328706 0.325157</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.200687 -0.064426 -0.118293 0.013422 0.061572 -0.021165 0.036975 0.086715 -0.010480 0.417606 0.143416 -0.117817 -0.103626 -0.037751 -0.021701 -0.021694 -0.042069</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.89008402e-01 8.87355789e-01 -2.46831106e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55269875e+02 7.37179146e+00 1.79115806e+02 -1.61351690e-03 1.80894859e-02 7.26312894e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.9649 -8.6446 -0.5908 -0.0008 -0.0006 -0.0005 38.3153 61.8237 99.0408</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">38.3071 61.8236 99.0355 120.9529 148.4781 205.2722 227.7077 235.7648 238.2152 265.1290 290.0503 322.7766 379.6432 414.4886 439.1342 445.7204 504.2030 507.3412 517.4952 531.8723 537.3959 584.5964 585.6012 600.5277 615.0076 685.3591 690.4481 696.3910 752.1544 775.0536 775.1069 807.2878 830.2686 861.8745 913.0407 952.4199 966.3860 972.2667 981.9153 990.2908 1000.6879 1029.8613 1032.3027 1082.6086 1087.6984 1124.9196 1155.2963 1165.3412 1171.6361 1174.0930 1194.7961 1219.7130 1295.1296 1301.4176 1332.2086 1344.3482 1377.2006 1386.7056 1405.0142 1440.4565 1450.6500 1480.6116 1484.9397 1493.9965 1508.2785 1572.7944 1576.0984 1587.3853 1602.9346 1621.6273 1630.9545 2892.9828 2918.3473 2939.4860 2977.3586 3119.5396 3125.8830 3146.2628 3151.4589 3165.8913 3550.8143 3564.2947 3706.8310 3724.3142</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.3288 3.8433 4.7616 4.5609 3.3001 3.2950 3.6043 4.3820 4.7219 4.8101 3.0983 3.2327 1.2239 2.9491 3.8597 1.2040 2.6305 6.1914 1.1362 1.0665 3.9647 3.4688 4.8757 6.1898 6.3726 5.0216 1.8722 7.5360 1.8565 5.9465 7.7678 1.2796 5.6734 1.5167 2.8126 1.3575 4.2485 1.2953 5.5069 3.0388 1.6071 2.0200 1.7037 2.0943 2.3192 2.0955 1.0918 2.7204 1.1491 1.0508 1.1351 3.8766 3.0022 1.5931 1.4858 2.1064 3.3748 5.4318 5.5854 5.5411 2.5826 1.1960 2.4579 1.2418 2.3542 3.6930 5.7888 4.4585 1.6037 2.5451 2.8313 1.0557 1.1043 1.0574 1.1037 1.0842 1.0878 1.0915 1.0947 1.1008 1.0451 1.0440 1.1044 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0046 0.0087 0.0275 0.0393 0.0429 0.0818 0.1101 0.1435 0.1579 0.1992 0.1536 0.1984 0.1039 0.2985 0.4385 0.1409 0.3940 0.9389 0.1793 0.1778 0.6746 0.6985 0.9851 1.3152 1.4201 1.3897 0.5258 2.1533 0.6188 2.1046 2.7496 0.4913 2.3043 0.6638 1.3815 0.7255 2.3377 0.7214 3.1283 1.7558 0.9482 1.2623 1.0697 1.4462 1.6166 1.5623 0.8586 2.1766 0.9293 0.8535 0.9547 3.3979 2.9670 1.5897 1.5537 2.2429 3.7713 6.1540 6.4963 6.7740 3.2021 1.5448 3.1933 1.6330 3.1554 5.3824 8.4723 6.6192 2.4277 3.9433 4.4373 5.2058 5.5411 5.3832 5.7647 6.2164 6.2627 6.3657 6.4056 6.5008 7.7639 7.8145 8.9405 9.0378</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1616 0.2971 0.3872 0.0314 1.0119 24.7407 0.0557 2.2360 0.0812 0.6978 4.7363 7.3774 174.7125 0.0011 6.0065 292.6671 18.8585 2.8865 76.2420 27.6542 2.6797 25.5705 1.5050 1.3278 0.0623 0.0874 40.3655 0.7611 87.8878 2.7106 20.4551 0.4212 1.4536 7.8764 1.0395 0.0145 0.0544 0.2608 7.2633 17.1639 0.1133 11.6496 0.3253 3.7716 17.6495 0.9373 0.0734 10.2752 5.6093 0.2661 11.8002 0.8384 6.7734 10.0649 0.0898 10.7154 218.4997 17.2663 0.9863 253.8203 2.6567 19.9806 112.6771 73.9434 142.7369 207.5217 0.9729 131.8705 714.6847 503.8908 89.1174 65.5303 42.4535 45.1473 26.8412 12.0150 8.7719 36.6597 37.4300 11.9231 80.5660 119.1467 31.6754 45.5064</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">7 7 7 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 0.25 -0.05 0.02 -0.18 0.05 -0.02 -0.18 0.05 -0.01 -0.24 -0.05 0.01 -0.24 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 0.26 0.00 0.00 0.17 0.00 0.00 0.39 0.00 0.00 0.21 0.00 0.00 0.32 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 0.22 0.00 0.00 0.03 -0.04 -0.02 -0.08 0.04 0.02 -0.08 -0.01 0.04 0.03 0.01 -0.04 0.03 0.00 0.00 -0.40 0.00 0.00 0.33 0.00 0.00 0.27 0.00 0.00 0.26 0.00 0.00 -0.35 0.00 0.00 0.39 0.00 0.00 0.06 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               <property>
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                        id="a7"
                        x3="0.022938"
                        y3="1.291203"
                        z3="0.00746"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.370239"
                        y3="-0.660421"
                        z3="-0.025845"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.388214"
                        y3="0.745129"
                        z3="-0.003066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.237371"
                        y3="0.074273"
                        z3="-0.007973"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.632876"
                        y3="-1.313994"
                        z3="-0.038482"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.984581"
                        y3="-1.145012"
                        z3="-0.027584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.961423"
                        y3="1.307547"
                        z3="0.012865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.677726"
                        y3="0.782724"
                        z3="-0.007653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.393444"
                        y3="-1.12231"
                        z3="-0.0254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.369991"
                        y3="1.310996"
                        z3="0.014659"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.103491"
                        y3="0.10104"
                        z3="-0.004117"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.273833"
                        y3="-1.822799"
                        z3="0.853201"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.276955"
                        y3="-1.792216"
                        z3="-0.938084"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2115"
                        y3="1.936256"
                        z3="-0.876627"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.208539"
                        y3="1.909004"
                        z3="0.911499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.464589"
                        y3="-2.108369"
                        z3="-0.045196"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.421892"
                        y3="2.259866"
                        z3="0.027415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.968053"
                        y3="-3.306959"
                        z3="-0.061077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.713879"
                        y3="-3.073051"
                        z3="-0.066517"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.941504"
                        y3="-2.072006"
                        z3="-0.040747"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.899748"
                        y3="2.270901"
                        z3="0.030864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.198276"
                        y3="0.111522"
                        z3="-0.001739"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.800974"
                        y3="2.518901"
                        z3="0.015418"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.738666"
                        y3="1.012072"
                        z3="-0.010385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1618999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N5/c13-11-9-6-17(8-4-2-1-3-5-8)7-10(9)15-12(14)16-11/h1-5H,6-7,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,6,7,10,8,9,11,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:30NN2N2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s2s7s8;s1;s3s4s8;s10;s10;s2s3s5;s12;s13;s15s16;s6;s6;s7;s7;s12;s13;s4;s4;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
