<?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-KIMIK2151</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006547</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.5214"
                        y3="0.3402"
                        z3="-0.0002"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.5241"
                        y3="-0.3376"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.7763"
                        y3="1.1199"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.7753"
                        y3="-1.1209"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7136"
                        y3="-0.5134"
                        z3="0.0001"/>
                  <atom elementType="C" id="a6" x3="1.7132" y3="0.5130" z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7023"
                        y3="-1.3737"
                        z3="1.2604"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7027"
                        y3="-1.3740"
                        z3="-1.2600"/>
                  <atom elementType="C" id="a9" x3="1.7020" y3="1.3732" z3="1.2604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7024"
                        y3="1.3737"
                        z3="-1.2599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8655"
                        y3="0.4006"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8647"
                        y3="-0.4012"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.8690"
                        y3="-2.0856"
                        z3="1.2722"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.6191"
                        y3="-0.7572"
                        z3="2.1641"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6278"
                        y3="-1.9556"
                        z3="1.3473"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8694"
                        y3="-2.0858"
                        z3="-1.2720"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.6199"
                        y3="-0.7577"
                        z3="-2.1638"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6282"
                        y3="-1.9560"
                        z3="-1.3464"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8694"
                        y3="2.0859"
                        z3="1.2723"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6183"
                        y3="0.7568"
                        z3="2.1641"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6280"
                        y3="1.9544"
                        z3="1.3475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8697"
                        y3="2.0864"
                        z3="-1.2718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6190"
                        y3="0.7577"
                        z3="-2.1639"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6283"
                        y3="1.9550"
                        z3="-1.3464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</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/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-17141.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=000006547.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006547</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 5 6 11 12 7 8 11 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.246 1.4663 1.462 1.1606 1.1607 1.526 1.526 1.4705 1.5259 1.5259 1.4703 1.0961 1.0971 1.0967 1.096 1.0971 1.0967 1.096 1.0971 1.0967 1.0961 1.0971 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">2 1 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 6 7 8 11 8 11 11 9 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">111.4424 111.4673 108.8051 108.8044 105.9668 111.3459 110.8685 110.8634 108.798 108.7947 105.9759 111.3439 110.8711 110.8705 112.3769 111.3497 110.9978 107.3649 107.2246 107.2707 112.3799 111.347 110.9969 107.3642 107.2241 107.2724 112.4022 111.3562 110.9855 107.364 107.2132 107.2617 112.4008 111.3597 110.9853 107.3604 107.2105 107.2659</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">11 12 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">22 16 22 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1158</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1103</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0741</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.072</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 2 2 2 1 1 1 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">6 7 8 11 9 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-179.9706 60.7391 -60.7381 -179.9963 60.7245 -60.7401 179.9934 -65.517 54.9783 174.4151 54.3954 174.8907 -65.6725 178.3273 -61.1775 58.2593 65.5106 -54.984 -174.4206 -54.4022 -174.8968 65.6666 -178.3369 61.1685 -58.2681 -65.5445 54.9718 174.3934 54.35 174.8664 -65.7121 178.2914 -61.1922 58.2293 65.5427 -54.9705 -174.3996 -54.3538 -174.867 65.7039 -178.2955 61.1913 -58.2378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4431 LenP2D= 15418.</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= 144 RedAO= T EigKep= 2.46D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 8 out of a maximum of 118</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="66">0.00378 0.00422 0.00423 0.00423 0.00815 0.00872 0.01158 0.01159 0.03302 0.04800 0.05233 0.05625 0.05671 0.05672 0.05677 0.05818 0.05841 0.05863 0.05863 0.05864 0.06384 0.06665 0.07630 0.10365 0.10739 0.14661 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16061 0.16296 0.18320 0.18678 0.21105 0.21366 0.21671 0.25031 0.29799 0.29801 0.29823 0.30126 0.33992 0.34004 0.34005 0.34009 0.34046 0.34051 0.34053 0.34104 0.34118 0.34123 0.34129 0.34431 0.34950 0.35696 0.36450 0.41394 0.86997 1.19379 1.27384</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.26089880D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00234969 0.00000367 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000344 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">2.41914 2.91843 2.91816 2.25219 2.25219 2.93691 2.93688 2.80307 2.93696 2.93695 2.80309 2.08332 2.08452 2.08342 2.08331 2.08452 2.08342 2.08331 2.08452 2.08342 2.08330 2.08452 2.08342 1.94330 1.94354 1.91436 1.91437 1.84048 1.94910 1.92122 1.92123 1.91450 1.91442 1.84061 1.94904 1.92110 1.92111 1.89624 1.93792 1.91837 1.90528 1.91117 1.89473 1.89622 1.93793 1.91836 1.90528 1.91118 1.89474 1.89620 1.93790 1.91835 1.90529 1.91122 1.89476 1.89618 1.93791 1.91834 1.90529 1.91123 1.89476 3.16939 3.16875 3.15039 3.15072 -3.14130 1.07285 -1.07387 3.14108 1.07262 -1.07415 3.14084 -1.09494 1.00058 3.09732 1.03112 3.12665 -1.05979 -3.11249 -1.01697 1.07978 1.09485 -1.00067 -3.09742 -1.03122 -3.12673 1.05970 3.11240 1.01688 -1.07987 -1.09497 1.00052 3.09727 1.03122 3.12670 -1.05973 -3.11268 -1.01719 1.07956 1.09498 -1.00051 -3.09726 -1.03126 -3.12675 1.05969 3.11265 1.01716 -1.07959</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">-0.00099 0.00027 0.00028 0.00042 0.00042 -0.00018 -0.00017 0.00001 -0.00018 -0.00017 0.00001 0.00008 0.00010 0.00014 0.00009 0.00010 0.00014 0.00008 0.00010 0.00014 0.00009 0.00010 0.00014 0.00022 0.00015 0.00002 0.00000 -0.00004 -0.00006 0.00003 0.00006 0.00002 0.00000 -0.00005 -0.00007 0.00004 0.00006 0.00008 0.00007 0.00013 -0.00006 -0.00012 -0.00011 0.00009 0.00007 0.00013 -0.00007 -0.00012 -0.00011 0.00009 0.00007 0.00013 -0.00007 -0.00012 -0.00011 0.00009 0.00007 0.00013 -0.00007 -0.00013 -0.00011 -0.00014 -0.00008 0.00007 0.00005 -0.00003 -0.00002 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">-0.00002 0.00010 0.00011 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00005 0.00003 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00007 0.00008 0.00010 0.00005 0.00007 0.00009 0.00013 0.00015 0.00017 -0.00007 -0.00008 -0.00011 -0.00005 -0.00007 -0.00009 -0.00013 -0.00015 -0.00017 0.00007 0.00008 0.00011 0.00006 0.00007 0.00009 0.00013 0.00015 0.00017 -0.00007 -0.00008 -0.00011 -0.00006 -0.00007 -0.00009 -0.00014 -0.00015 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">-0.00123 0.00072 0.00073 0.00024 0.00024 -0.00068 -0.00066 -0.00004 -0.00068 -0.00067 -0.00004 0.00022 0.00026 0.00039 0.00023 0.00026 0.00039 0.00023 0.00026 0.00039 0.00024 0.00026 0.00039 0.00081 0.00052 -0.00014 -0.00023 -0.00040 -0.00025 0.00048 0.00053 -0.00022 -0.00031 -0.00051 -0.00022 0.00064 0.00060 0.00058 0.00047 0.00074 -0.00030 -0.00085 -0.00066 0.00059 0.00047 0.00076 -0.00030 -0.00088 -0.00067 0.00066 0.00047 0.00074 -0.00032 -0.00089 -0.00068 0.00062 0.00048 0.00076 -0.00031 -0.00091 -0.00068 -0.00368 0.00102 0.00167 -0.00033 -0.00123 0.00023 0.00078 0.00050 0.00016 0.00079 0.00052 -0.00269 -0.00241 -0.00245 -0.00324 -0.00296 -0.00300 -0.00240 -0.00212 -0.00216 0.00281 0.00251 0.00255 0.00331 0.00301 0.00305 0.00250 0.00220 0.00223 -0.00263 -0.00231 -0.00238 -0.00332 -0.00300 -0.00307 -0.00225 -0.00194 -0.00200 0.00277 0.00245 0.00249 0.00341 0.00309 0.00313 0.00232 0.00200 0.00204</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">-0.00125 0.00082 0.00085 0.00023 0.00023 -0.00067 -0.00065 -0.00007 -0.00068 -0.00067 -0.00007 0.00022 0.00026 0.00040 0.00023 0.00026 0.00040 0.00023 0.00026 0.00040 0.00024 0.00026 0.00040 0.00078 0.00050 -0.00016 -0.00025 -0.00046 -0.00023 0.00051 0.00056 -0.00023 -0.00033 -0.00057 -0.00020 0.00067 0.00064 0.00058 0.00050 0.00075 -0.00031 -0.00088 -0.00067 0.00058 0.00051 0.00077 -0.00030 -0.00091 -0.00067 0.00065 0.00050 0.00075 -0.00033 -0.00093 -0.00069 0.00062 0.00051 0.00078 -0.00031 -0.00095 -0.00068 -0.00363 0.00106 0.00162 -0.00037 -0.00122 0.00022 0.00077 0.00049 0.00015 0.00077 0.00051 -0.00262 -0.00233 -0.00235 -0.00319 -0.00289 -0.00292 -0.00227 -0.00197 -0.00199 0.00274 0.00243 0.00244 0.00326 0.00294 0.00296 0.00236 0.00205 0.00206 -0.00256 -0.00223 -0.00227 -0.00326 -0.00294 -0.00298 -0.00211 -0.00179 -0.00183 0.00270 0.00237 0.00238 0.00335 0.00302 0.00303 0.00218 0.00185 0.00187</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.41788 2.91925 2.91901 2.25242 2.25242 2.93624 2.93624 2.80300 2.93629 2.93628 2.80302 2.08354 2.08478 2.08382 2.08354 2.08478 2.08382 2.08354 2.08478 2.08382 2.08355 2.08478 2.08381 1.94407 1.94403 1.91421 1.91413 1.84002 1.94888 1.92174 1.92179 1.91427 1.91410 1.84003 1.94884 1.92177 1.92175 1.89682 1.93843 1.91912 1.90498 1.91028 1.89406 1.89680 1.93844 1.91913 1.90498 1.91027 1.89406 1.89685 1.93841 1.91910 1.90496 1.91029 1.89407 1.89680 1.93843 1.91912 1.90498 1.91028 1.89407 3.16576 3.16981 3.15201 3.15035 3.14066 1.07307 -1.07310 3.14157 1.07277 -1.07338 3.14135 -1.09757 0.99825 3.09497 1.02793 3.12375 -1.06271 -3.11476 -1.01894 1.07778 1.09759 -0.99824 -3.09498 -1.02796 -3.12379 1.06266 3.11476 1.01893 -1.07781 -1.09753 0.99829 3.09499 1.02795 3.12377 -1.06271 -3.11479 -1.01898 1.07773 1.09768 -0.99814 -3.09488 -1.02791 -3.12373 1.06272 3.11483 1.01901 -1.07773</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">0.000988 0.000141 0.008820 0.002350</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.423421e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 5 6 11 12 7 8 11 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2802 1.5444 1.5442 1.1918 1.1918 1.5541 1.5541 1.4833 1.5542 1.5542 1.4833 1.1024 1.1031 1.1025 1.1024 1.1031 1.1025 1.1024 1.1031 1.1025 1.1024 1.1031 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">2 1 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 6 7 8 11 8 11 11 9 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">111.3428 111.3564 109.685 109.6854 105.4515 111.6753 110.0781 110.0782 109.693 109.6883 105.459 111.6716 110.0707 110.0716 108.6464 111.0349 109.9144 109.1647 109.5018 108.5601 108.6453 111.0354 109.914 109.1647 109.5027 108.5603 108.6441 111.0336 109.9134 109.165 109.5048 108.5616 108.6432 111.0342 109.9128 109.1653 109.5054 108.5615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">11 12 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">22 16 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5927</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5562</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5042</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 2 2 2 1 1 1 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 7 8 11 9 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">180.0166 61.4699 -61.5283 179.9706 61.4565 -61.5443 179.9568 -62.7357 57.3289 177.4635 59.0791 179.1436 -60.7217 -178.3324 -58.2678 61.8668 62.7301 -57.334 -177.4689 -59.0844 -179.1486 60.7165 178.3271 58.263 -61.8719 -62.7372 57.3253 177.4603 59.0843 179.1469 -60.7181 -178.3433 -58.2808 61.8542 62.7377 -57.3251 -177.46 -59.0866 -179.1494 60.7158 178.3416 58.2788</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</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="-0.5214"
                                 y3="0.3402"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.5241"
                                 y3="-0.3376"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.7763"
                                 y3="1.1199"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.7753"
                                 y3="-1.1209"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7136"
                                 y3="-0.5134"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.7132" y3="0.5130" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7023"
                                 y3="-1.3737"
                                 z3="1.2604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7027"
                                 y3="-1.3740"
                                 z3="-1.2600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.7020" y3="1.3732" z3="1.2604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7024"
                                 y3="1.3737"
                                 z3="-1.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8655"
                                 y3="0.4006"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8647"
                                 y3="-0.4012"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.8690"
                                 y3="-2.0856"
                                 z3="1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.6191"
                                 y3="-0.7572"
                                 z3="2.1641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6278"
                                 y3="-1.9556"
                                 z3="1.3473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.8694"
                                 y3="-2.0858"
                                 z3="-1.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.6199"
                                 y3="-0.7577"
                                 z3="-2.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.6282"
                                 y3="-1.9560"
                                 z3="-1.3464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8694"
                                 y3="2.0859"
                                 z3="1.2723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.6183"
                                 y3="0.7568"
                                 z3="2.1641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6280"
                                 y3="1.9544"
                                 z3="1.3475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.8697"
                                 y3="2.0864"
                                 z3="-1.2718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.6190"
                                 y3="0.7577"
                                 z3="-2.1639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.6283"
                                 y3="1.9550"
                                 z3="-1.3464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.245987 0.000000 3.346985 4.540677 0.000000 4.538331 3.344228 7.877046 0.000000 1.466279 2.244595 2.631046 5.522416 0.000000 2.241271 1.462012 5.522947 2.630948 3.577213 0.000000 2.433329 2.760385 3.479818 5.626511 1.525975 4.100443 0.000000 2.433320 2.760364 3.479360 5.626645 1.525976 4.100853 2.520400 0.000000 2.756757 2.429743 5.627215 3.479759 4.100480 1.525918 4.374325 5.048911 0.000000 2.756856 2.429718 5.627336 3.479409 4.100951 1.525949 5.048970 4.375450 2.520300 0.000000 2.344878 3.469053 1.160581 6.812869 1.470466 4.580079 2.467697 2.467623 4.836979 4.837379 0.000000 3.466316 2.341464 6.812975 1.160673 4.579675 1.470277 4.836486 4.836872 2.467534 2.467552 5.786024 0.000000 2.761220 2.572059 4.510780 4.911179 2.191666 3.877978 1.096052 2.759251 4.309696 4.999038 3.432993 4.289051 0.000000 2.663349 3.074735 3.586374 5.823821 2.179740 4.171394 1.097118 3.480214 4.047837 5.224641 2.752619 4.991402 1.767140 0.000000 3.394610 3.790570 3.548809 6.596416 2.175006 5.172351 1.096681 2.827027 5.462200 6.052467 2.724542 5.865037 1.765196 1.766579 0.000000 2.761169 2.572016 4.510382 4.911338 2.191655 3.878379 2.759322 1.095989 4.998983 4.310736 3.432905 4.289478 2.544200 3.759523 3.157476 0.000000 2.663316 3.074728 3.585491 5.824122 2.179662 4.172133 3.480142 1.097058 5.225026 4.049392 2.752388 4.992113 3.759424 4.327900 3.844301 1.767033 0.000000 3.394613 3.790541 3.548381 6.596508 2.175006 5.172695 2.826972 1.096695 6.052240 5.463376 2.724507 5.865357 3.157316 3.844348 2.693700 1.765152 1.766560 0.000000 2.569251 2.759003 4.912784 4.510830 3.879013 2.191918 4.310756 4.999915 1.096041 2.759195 4.290479 3.432984 4.519231 3.882159 5.345068 5.186518 5.107784 5.952122 0.000000 3.071818 2.660754 5.823969 3.586568 4.171074 2.179757 4.047479 5.224348 1.097100 3.480146 4.991416 2.752703 3.880900 3.573927 5.104277 5.106448 5.613410 6.141307 1.767106 0.000000 3.786906 3.390608 6.597597 3.548324 5.172525 2.174852 5.462173 6.052459 1.096748 2.827098 5.865861 2.724035 5.343808 5.104652 6.550690 5.951202 6.142424 7.083499 1.765112 1.766515 0.000000 2.569307 2.758972 4.912830 4.510626 3.879450 2.191988 4.999951 4.311815 2.759242 1.096117 4.290847 3.433061 5.186579 5.107406 5.952307 4.520146 3.883642 5.346201 2.544100 3.759474 3.157495 0.000000 3.072005 2.660762 5.824189 3.586014 4.171908 2.179827 5.224914 4.049058 3.480167 1.097100 4.992109 2.752765 5.106984 5.613537 6.142136 3.882411 3.575879 5.105995 3.759453 4.328000 3.844490 1.767127 0.000000 3.786878 3.390525 6.597576 3.548026 5.172829 2.174818 6.052251 5.463265 2.827000 1.096669 5.866094 2.724083 5.951019 6.141665 7.083460 5.344858 5.106279 6.551848 3.157286 3.844398 2.693900 1.765079 1.766499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7858963 0.5241201 0.4909713</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.99629 -9.95166 -9.95163 -9.91543 -9.91542 -9.91536 -9.91534 -1.01990 -0.86621 -0.86139 -0.82048 -0.76259 -0.66297 -0.65986 -0.65899 -0.61770 -0.57102 -0.48099 -0.47455 -0.45723 -0.45341 -0.42494 -0.40499 -0.38824 -0.37825 -0.37142 -0.37038 -0.36559 -0.35066 -0.34250 -0.33812 -0.32493 -0.31906 -0.31303 -0.30925 -0.30783 -0.30756 -0.30168 -0.21074</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.12344 -0.02698 -0.01556 -0.01106 -0.00920 0.06180 0.06210 0.09889 0.10189 0.10904 0.11468 0.12059 0.12080 0.12117 0.12883 0.13533 0.14186 0.15355 0.16866 0.17535 0.17985 0.18578 0.19793 0.19933 0.20092 0.23243 0.23902 0.25162 0.25664 0.26266 0.28337 0.28963 0.29603 0.29881 0.30050 0.33854 0.33914 0.35184 0.36181 0.36354 0.37000 0.38465 0.38510 0.39013 0.39793 0.41332 0.45330 0.46671 0.50349 0.50438 0.52718 0.52992 0.55861 0.61628 0.61976 0.65387 0.65414 0.66489 0.67036 0.68429 0.70952 0.74345 0.84967 0.86247 0.88050 0.88361 0.92724 0.93791 0.94544 1.02903 1.04540 1.05153 1.07103 1.09390 1.09851 1.10840 1.11642 1.12711 1.13835 1.13910 1.19433 1.23862 1.25727 1.26286 1.31281 1.34229 1.34913 1.51576 22.43282 22.47718 22.59380 22.59949 22.60486 22.60573 22.63594 22.64330 31.35023 31.48086 31.48673 31.58322</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-14.07582 -14.07556 -14.02267 -14.02261 -9.99631 -9.99629 -9.95166 -9.95163 -9.91543 -9.91542 -9.91536 -9.91534 -1.01990 -0.86621 -0.86139 -0.82048 -0.76259 -0.66297 -0.65986 -0.65899 -0.61770 -0.57102 -0.48099 -0.47455 -0.45723 -0.45341 -0.42494 -0.40499 -0.38824 -0.37825 -0.37142 -0.37038 -0.36559 -0.35066 -0.34250 -0.33812 -0.32493 -0.31906 -0.31303 -0.30925 -0.30783 -0.30756 -0.30168 -0.21074 -0.12344 -0.02698 -0.01556 -0.01106 -0.00920 0.06180 0.06210 0.09889 0.10189 0.10904 0.11468 0.12059 0.12080 0.12117 0.12883 0.13533 0.14186 0.15355 0.16866 0.17535 0.17985 0.18578 0.19793 0.19933 0.20092 0.23243 0.23902 0.25162 0.25664 0.26266 0.28337 0.28963 0.29603 0.29881 0.30050 0.33854 0.33914 0.35184 0.36181 0.36354 0.37000 0.38465 0.38510 0.39013 0.39793 0.41332 0.45330 0.46671 0.50349 0.50438 0.52718 0.52992 0.55861 0.61628 0.61976 0.65387 0.65414 0.66489 0.67036 0.68429 0.70952 0.74345 0.84967 0.86247 0.88050 0.88361 0.92724 0.93791 0.94544 1.02903 1.04540 1.05153 1.07103 1.09390 1.09851 1.10840 1.11642 1.12711 1.13835 1.13910 1.19433 1.23862 1.25727 1.26286 1.31281 1.34229 1.34913 1.51576 22.43282 22.47718 22.59380 22.59949 22.60486 22.60573 22.63594 22.64330 31.35023 31.48086 31.48673 31.58322</array>
                     <matrix cols="144"
                             dataType="xsd:double"
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                            delimiter="|"
                            dictRef="x:label"
                            size="144">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   C  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.15994 0.82998 0.90324 0.89734 0.91272 1.16137 0.77981 -0.06833 0.23196 0.23907 1.15994 0.82998 0.90300 0.89490 0.91344 1.16282 0.78013 -0.06991 0.23143 0.23929 1.16038 0.82963 0.94986 0.73557 0.98747 0.92026 0.82888 0.17093 0.18530 0.20786 1.16038 0.82963 0.94988 0.73570 0.98729 0.92042 0.82879 0.17094 0.18532 0.20782 1.17432 0.81387 0.75010 0.46563 0.81005 0.86445 0.93061 -0.01711 0.01776 -0.03247 1.17432 0.81387 0.75030 0.46431 0.81103 0.86515 0.93093 -0.01751 0.01809 -0.03239 1.17420 0.81429 0.72763 0.70702 0.95426 0.90749 0.87104 0.23555 0.20457 0.13462 1.17420 0.81429 0.72763 0.70699 0.95428 0.90749 0.87107 0.23555 0.20455 0.13464 1.17420 0.81429 0.72765 0.70708 0.95437 0.90747 0.87094 0.23566 0.20465 0.13458 1.17420 0.81429 0.72765 0.70708 0.95438 0.90741 0.87097 0.23565 0.20462 0.13464 1.17459 0.81357 0.78356 0.31193 0.89828 0.85468 0.78915 0.17786 0.17961 0.22889 1.17459 0.81357 0.78362 0.31168 0.89818 0.85473 0.78918 0.17809 0.17959 0.22893 0.50814 0.22898 0.51102 0.25160 0.51036 0.25318 0.50816 0.22893 0.51104 0.25155 0.51036 0.25320 0.50813 0.22884 0.51102 0.25156 0.51036 0.25323 0.50810 0.22889 0.51102 0.25155 0.51039 0.25318</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0044 0.0018 0.0017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0050</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.0829 -72.7178 -66.3396</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.6088 0.0002 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.7028 6.6623 13.0405 20.6088 0.0002 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0797 0.0178 -0.0063 -0.0138 -0.0068 0.0191 0.0070 0.0114 0.0011 -0.0062</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2916.7288 -562.1254 -387.1750 228.5346 -0.0031 -7.6652 0.0021 -0.0049 0.0019 -530.9693 -437.0202 -157.1342 0.0006 -0.0019 -10.8001</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.53772"
                                 y3="0.347621"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.537338"
                                 y3="-0.347388"
                                 z3="-0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.89743"
                                 y3="1.092948"
                                 z3="0.003512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.896615"
                                 y3="-1.093812"
                                 z3="0.003003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.79069"
                                 y3="-0.555222"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.79041"
                                 y3="0.555075"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.806697"
                                 y3="-1.428336"
                                 z3="1.285667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.807755"
                                 y3="-1.427216"
                                 z3="-1.286278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.806716"
                                 y3="1.428169"
                                 z3="1.285754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.80788"
                                 y3="1.427191"
                                 z3="-1.286183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.94713"
                                 y3="0.373696"
                                 z3="0.000939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.946756"
                                 y3="-0.373973"
                                 z3="0.000994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.922908"
                                 y3="-2.08727"
                                 z3="1.275268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.779012"
                                 y3="-0.79964"
                                 z3="2.191627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.722624"
                                 y3="-2.041444"
                                 z3="1.311845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.923905"
                                 y3="-2.086078"
                                 z3="-1.277204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.780904"
                                 y3="-0.797741"
                                 z3="-2.191723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.72366"
                                 y3="-2.040366"
                                 z3="-1.312179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.923134"
                                 y3="2.087372"
                                 z3="1.275339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.778799"
                                 y3="0.799443"
                                 z3="2.191686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.72286"
                                 y3="2.040946"
                                 z3="1.311934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.924265"
                                 y3="2.086364"
                                 z3="-1.277073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.780828"
                                 y3="0.797786"
                                 z3="-2.191672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.72403"
                                 y3="2.039974"
                                 z3="-1.311967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.280151 0.000000 3.441392 4.662805 0.000000 4.662732 3.441207 8.095002 0.000000 1.544364 2.337287 2.674851 5.712752 0.000000 2.337354 1.544225 5.713217 2.674871 3.749272 0.000000 2.533263 2.883813 3.517379 5.855331 1.554147 4.304157 0.000000 2.533257 2.884355 3.518739 5.857750 1.554133 4.304771 2.571946 0.000000 2.883970 2.533295 5.856091 3.517601 4.304438 1.554173 4.606124 5.275697 0.000000 2.884688 2.533216 5.858805 3.518562 4.305124 1.554165 5.275757 4.606566 2.571938 0.000000 2.409551 3.558297 1.191806 6.999316 1.483321 4.741011 2.489665 2.489656 5.036042 5.037525 0.000000 3.558409 2.409565 6.999625 1.191807 4.740913 1.483330 5.035612 5.037039 2.489582 2.489590 5.941120 0.000000 2.775523 2.605053 4.536401 5.082658 2.174023 3.996263 1.102445 2.789291 4.450761 5.135141 3.431872 4.419667 0.000000 2.767762 3.220882 3.585726 6.090103 2.205186 4.402136 1.103081 3.534190 4.317544 5.469894 2.745966 5.226180 1.797393 0.000000 3.493213 3.901104 3.593928 6.813618 2.190466 5.369362 1.102501 2.822146 5.705595 6.269501 2.757132 6.053153 1.800671 1.790669 0.000000 2.775451 2.605577 4.537433 5.085364 2.173992 3.996838 2.789310 1.102440 5.135658 4.450370 3.431847 4.421211 2.552472 3.797225 3.152865 0.000000 2.767806 3.221781 3.587959 6.094153 2.205180 4.403238 3.534198 1.103082 5.469785 4.318530 2.745927 5.228610 3.797245 4.383351 3.835182 1.797389 0.000000 3.493204 3.901486 3.595335 6.815696 2.190446 5.369845 2.822093 1.102500 6.269315 5.706092 2.757157 6.054330 3.152743 3.835155 2.624025 1.800676 1.790671 0.000000 2.605277 2.775586 5.083725 4.536558 3.996809 2.174011 4.451099 5.135364 1.102440 2.789267 4.420376 3.431796 4.564593 4.059066 5.508176 5.229217 5.258918 6.085440 0.000000 3.220893 2.767811 6.090470 3.586069 4.402227 2.205193 4.317366 5.469700 1.103081 3.534188 5.226379 2.745936 4.058590 3.900652 5.395143 5.259661 5.868284 6.372890 1.797391 0.000000 3.901289 3.493182 6.814610 3.594121 5.369659 2.190472 5.705567 6.269396 1.102497 2.822073 6.053694 2.756905 5.507734 5.395335 6.805821 6.085627 6.373198 7.294358 1.800697 1.790682 0.000000 2.606029 2.775480 5.086798 4.537288 3.997503 2.173992 5.136040 4.450760 2.789270 1.102437 4.422018 3.431791 5.229313 5.260096 6.086140 4.563443 4.058644 5.508039 2.552413 3.797194 3.152771 0.000000 3.222029 2.767720 6.094962 3.587659 4.403414 2.205195 5.469720 4.318368 3.534196 1.103082 5.228860 2.745941 5.258651 5.868351 6.373142 4.058141 3.902774 5.396205 3.797214 4.383358 3.835117 1.797393 0.000000 3.901815 3.493118 6.816969 3.595096 5.370209 2.190457 6.269319 5.706061 2.822042 1.102496 6.054936 2.756921 6.085070 6.373065 7.294408 5.507535 5.396390 6.806357 3.152717 3.835096 2.623901 1.800700 1.790681 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7237640 0.4881208 0.4577526</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= 140 140 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15212.</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= 144 RedAO= T EigKep= 2.90D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 140 140 140 140 141 MxSgAt= 24 MxSgA2= 24.</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">-529.989484795710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.072052419717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082567624007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.129372362086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057319942368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-529.728268066410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.401104295675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.190752941037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.462484874627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227166175931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036413234894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227330356929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164180998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227341401444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011044515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227342619908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001218463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224806831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000117813076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224859173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224844845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224972692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224976157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224976776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224976799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.227224976824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-530.227224977</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">5.284468834033e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.575880975282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.457514127124e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109658.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83398 IEndB=       83398 NGot=  2818572288 MDV=  2763986871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2763986871 LenY=  2763965694</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.73276647e-03 6.92720289e-04 6.66849507e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015397584 0.034008298 0.000025224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013089647 -0.035363008 0.000014355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054194352 0.042136658 -0.000013630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053965886 -0.041995806 -0.000012704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011919105 -0.011793640 -0.000008866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013315773 0.012787469 -0.000018464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007892738 -0.009929265 0.016403339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007947341 -0.009939211 -0.016374032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008210055 0.010218703 0.016562715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008145228 0.010234589 -0.016543580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044411832 -0.038107802 0.000002235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043811195 0.037932347 -0.000005008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005017022 0.000196012 -0.005255883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394983 0.003889808 0.003586679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005076592 -0.001128452 -0.000749372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005050859 0.000171728 0.005259350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000396739 0.003908763 -0.003620727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005068359 -0.001124345 0.000749008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005023758 -0.000226036 -0.005292047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381385 -0.003919171 0.003575662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005047530 0.001099999 -0.000731672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004991549 -0.000261117 0.005294823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387478 -0.003921213 -0.003572617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005091600 0.001124692 0.000725211</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054194352</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017398729</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-530.240337391292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243692185954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003354794663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243737575785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045389831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243751730214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014154429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243757028739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005298525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666082341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090946398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666130665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666119846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666199726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666211288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666211388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666211527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666211528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243666211533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-530.243666212</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.275303472497e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.540048202364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.284825974030e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109658.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83398 IEndB=       83398 NGot=  2818572288 MDV=  2763986871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2763986871 LenY=  2763965694</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-14.082927 -14.082768 -14.027399 -14.027394 -10.003182 -10.003172 -9.957235 -9.957228 -9.920607 -9.920596 -9.920589 -9.920584 -0.988919 -0.852302 -0.848961 -0.798549 -0.756098 -0.657525 -0.655154 -0.648477 -0.609378 -0.563488 -0.470145 -0.467015 -0.450979 -0.436754 -0.414125 -0.408136 -0.385821 -0.376520 -0.374232 -0.368790 -0.366789 -0.352500 -0.345892 -0.341348 -0.327185 -0.314693 -0.309506 -0.308103 -0.305958 -0.301705 -0.297376 -0.214121 -0.129916 -0.043316 -0.023563 -0.021727 -0.020327 0.054443 0.055409 0.093942 0.095346 0.097846 0.108092 0.108610 0.111630 0.113921 0.117722 0.135110 0.139202 0.149038 0.158484 0.172075 0.175007 0.179706 0.184975 0.188295 0.195401 0.211477 0.221726 0.247842 0.252255 0.263755 0.264015 0.274171 0.279684 0.282725 0.295193 0.333235 0.336403 0.345600 0.346994 0.350049 0.352400 0.363163 0.377139 0.380325 0.397208 0.402328 0.437822 0.459281 0.486227 0.493640 0.514213 0.521149 0.546484 0.583869 0.613805 0.635272 0.641049 0.651879 0.666957 0.670940 0.702232 0.733422 0.823771 0.825263 0.861769 0.864946 0.913411 0.927066 0.927923 1.011798 1.019661 1.036453 1.057596 1.094147 1.095598 1.100495 1.113331 1.120993 1.138211 1.139272 1.179002 1.209941 1.229657 1.253403 1.300481 1.323292 1.326204 1.482906 22.416786 22.463596 22.583130 22.584910 22.587325 22.595664 22.625179 22.625970 31.335244 31.466896 31.474479 31.543142</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">22.047409 22.044801 22.047827 22.047827 15.959157 15.959398 15.947386 15.947907 15.955692 15.955574 15.956595 15.956787 2.110418 2.131112 2.219176 1.648820 1.595167 1.346069 1.364383 1.617112 1.471102 1.622799 1.526663 1.365047 1.208416 1.210570 1.106779 1.305006 1.067814 1.166354 1.020540 1.226716 1.367259 1.157447 1.155247 1.584300 1.510241 1.706864 1.883017 1.711775 1.583137 1.490452 1.534649 1.924361 2.092253 1.947939 1.788757 1.921777 1.833041 1.422221 1.333491 1.936304 1.277888 1.194158 1.154303 1.344724 1.478224 1.156418 1.157143 1.176374 1.078390 1.002622 1.258705 1.083142 1.009004 1.479313 1.191751 1.250405 1.393938 1.789181 2.195965 1.099811 1.137567 2.316053 1.529595 1.684456 1.970200 1.227703 1.012489 1.136403 1.473648 2.291843 1.737538 2.144732 2.431752 2.640716 1.668337 1.630754 1.452515 1.574009 1.871172 1.730931 1.776685 1.735826 1.961922 1.920199 2.008021 2.665741 2.304405 2.317588 1.983939 1.796768 1.966558 2.043230 2.130139 2.065611 4.156113 4.089868 3.193756 2.757470 3.116752 3.191477 2.994066 2.792581 2.671872 3.299045 2.709753 2.594438 2.579654 2.995573 2.620875 2.679495 2.679075 2.588971 3.159048 2.556529 2.527237 3.464255 3.879930 3.939718 3.681146 4.129982 57.419810 57.418358 57.397662 57.404796 57.390722 57.398592 57.382846 57.389682 80.097358 80.058978 80.060960 80.043634</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.275303472497D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT984.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T08:47:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.047111 -0.044997 0.023843 0.023828 0.222777 0.221905 -0.730679 -0.730699 -0.730895 -0.730897 -0.212130 -0.212166 0.262882 0.237377 0.236462 0.262912 0.237402 0.236447 0.263031 0.237417 0.236415 0.263008 0.237435 0.236433</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-10.00317 -9.95724 -9.95723 -9.92061 -9.92060 -9.92059 -9.92058 -0.98892 -0.85230 -0.84896 -0.79855 -0.75610 -0.65752 -0.65515 -0.64848 -0.60938 -0.56349 -0.47015 -0.46701 -0.45098 -0.43675 -0.41412 -0.40814 -0.38582 -0.37652 -0.37423 -0.36879 -0.36679 -0.35250 -0.34589 -0.34135 -0.32719 -0.31469 -0.30951 -0.30810 -0.30596 -0.30170 -0.29738 -0.21412</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.12992 -0.04332 -0.02356 -0.02173 -0.02033 0.05444 0.05541 0.09394 0.09535 0.09785 0.10809 0.10861 0.11163 0.11392 0.11772 0.13511 0.13920 0.14904 0.15848 0.17207 0.17501 0.17971 0.18497 0.18830 0.19540 0.21148 0.22173 0.24784 0.25226 0.26376 0.26402 0.27417 0.27968 0.28272 0.29519 0.33323 0.33640 0.34560 0.34699 0.35005 0.35240 0.36316 0.37714 0.38032 0.39721 0.40233 0.43782 0.45928 0.48623 0.49364 0.51421 0.52115 0.54648 0.58387 0.61381 0.63527 0.64105 0.65188 0.66696 0.67094 0.70223 0.73342 0.82377 0.82526 0.86177 0.86495 0.91341 0.92707 0.92792 1.01180 1.01966 1.03645 1.05760 1.09415 1.09560 1.10050 1.11333 1.12099 1.13821 1.13927 1.17900 1.20994 1.22966 1.25340 1.30048 1.32329 1.32620 1.48291 22.41679 22.46360 22.58313 22.58491 22.58733 22.59566 22.62518 22.62597 31.33524 31.46690 31.47448 31.54314</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-14.08293 -14.08277 -14.02740 -14.02739 -10.00318 -10.00317 -9.95724 -9.95723 -9.92061 -9.92060 -9.92059 -9.92058 -0.98892 -0.85230 -0.84896 -0.79855 -0.75610 -0.65752 -0.65515 -0.64848 -0.60938 -0.56349 -0.47015 -0.46701 -0.45098 -0.43675 -0.41412 -0.40814 -0.38582 -0.37652 -0.37423 -0.36879 -0.36679 -0.35250 -0.34589 -0.34135 -0.32719 -0.31469 -0.30951 -0.30810 -0.30596 -0.30170 -0.29738 -0.21412 -0.12992 -0.04332 -0.02356 -0.02173 -0.02033 0.05444 0.05541 0.09394 0.09535 0.09785 0.10809 0.10861 0.11163 0.11392 0.11772 0.13511 0.13920 0.14904 0.15848 0.17207 0.17501 0.17971 0.18497 0.18830 0.19540 0.21148 0.22173 0.24784 0.25226 0.26376 0.26402 0.27417 0.27968 0.28272 0.29519 0.33323 0.33640 0.34560 0.34699 0.35005 0.35240 0.36316 0.37714 0.38032 0.39721 0.40233 0.43782 0.45928 0.48623 0.49364 0.51421 0.52115 0.54648 0.58387 0.61381 0.63527 0.64105 0.65188 0.66696 0.67094 0.70223 0.73342 0.82377 0.82526 0.86177 0.86495 0.91341 0.92707 0.92792 1.01180 1.01966 1.03645 1.05760 1.09415 1.09560 1.10050 1.11333 1.12099 1.13821 1.13927 1.17900 1.20994 1.22966 1.25340 1.30048 1.32329 1.32620 1.48291 22.41679 22.46360 22.58313 22.58491 22.58733 22.59566 22.62518 22.62597 31.33524 31.46690 31.47448 31.54314</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="144">0.43123 -0.40703 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.09428 0.01098 0.00758 0.03218 0.02180 0.00000 0.00001 -0.05315 -0.00265 -0.03543 0.00126 -0.03897 0.01151 0.00001 0.00002 0.04272 -0.00001 0.01759 0.00000 0.00245 0.00719 0.00000 -0.00003 -0.02845 0.00000 0.01590 0.00184 0.00127 0.01030 -0.00002 -0.00001 0.03024 0.00001 -0.03251 -0.00018 -0.01373 0.00006 0.00917 0.01934 0.02164 0.00612 -0.00495 0.00032 0.00204 -0.02370 -0.00365 0.00001 -0.00036 0.00000 0.01068 0.00000 0.00004 -0.00325 0.01818 0.00004 -0.00001 -0.00001 -0.02553 -0.04382 0.01142 -0.00747 0.01037 0.00103 -0.02321 0.03421 0.00029 -0.00001 0.00005 0.00023 -0.00043 -0.02450 0.00017 0.00614 -0.00773 -0.00001 0.00000 -0.00692 0.00224 0.01156 0.01024 -0.00293 -0.01365 -0.00011 -0.00002 -0.01200 0.00718 0.03101 -0.00862 0.00002 0.00010 0.00898 -0.00006 -0.00675 -0.00006 -0.01268 -0.00478 -0.00916 0.00712 0.00003 -0.00002 -0.00840 0.02102 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                                dictRef="g:totaloccup"
                                rows="144">1.16014 0.82987 0.91279 0.92289 0.89042 1.12910 0.76358 -0.03576 0.25355 0.24702 1.16014 0.82988 0.91277 0.92278 0.89044 1.12918 0.76360 -0.03582 0.25356 0.24705 1.16046 0.82960 0.95536 0.75403 0.97460 0.90273 0.82647 0.18072 0.19522 0.22184 1.16046 0.82960 0.95536 0.75403 0.97451 0.90281 0.82648 0.18074 0.19519 0.22184 1.17446 0.81388 0.74529 0.51178 0.78350 0.84499 0.91600 0.00738 0.02695 -0.01788 1.17446 0.81388 0.74529 0.51176 0.78352 0.84502 0.91599 0.00738 0.02701 -0.01785 1.17424 0.81432 0.72763 0.71308 0.94941 0.89918 0.86260 0.22167 0.19514 0.13376 1.17424 0.81432 0.72762 0.71307 0.94940 0.89929 0.86252 0.22166 0.19520 0.13368 1.17424 0.81432 0.72763 0.71308 0.94941 0.89919 0.86259 0.22165 0.19513 0.13376 1.17424 0.81432 0.72762 0.71306 0.94940 0.89928 0.86252 0.22165 0.19517 0.13369 1.17465 0.81363 0.78723 0.33430 0.88854 0.84097 0.77529 0.16455 0.17620 0.23093 1.17465 0.81363 0.78722 0.33428 0.88848 0.84103 0.77529 0.16462 0.17614 0.23094 0.50588 0.23906 0.50819 0.25424 0.50760 0.26033 0.50590 0.23909 0.50819 0.25426 0.50760 0.26033 0.50589 0.23907 0.50819 0.25425 0.50761 0.26033 0.50590 0.23911 0.50819 0.25426 0.50761 0.26032</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.073602 -0.073566 -0.001027 -0.001014 0.193634 0.193540 -0.691037 -0.691007 -0.690996 -0.690953 -0.186292 -0.186281 0.255051 0.237569 0.232066 0.255013 0.237551 0.232066 0.255041 0.237561 0.232063 0.254991 0.237557 0.232072</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">5.46840907e-04 2.57792816e-04 -3.03304146e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0014 0.0007 -0.0077</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.0095 -72.6843 -66.7081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.4553 0.0027 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.2089 7.1163 13.0926 21.4553 0.0027 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0853 0.0254 -0.1108 -0.0037 0.0141 -0.2015 0.0082 0.0065 -0.0520 0.0548</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3166.9992 -587.7875 -395.1673 225.3997 0.0772 -29.7280 -0.0151 0.0248 -0.0132 -558.7536 -467.0555 -165.6738 -0.0220 0.0138 -19.0295</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">-530.2436662</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.036E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.696E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.0248148,5.2908222,9.7339926,15.9515271,0.0020394,-0.0012004</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0005468 0.0002578 -0.003033</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="-0.53771959"
                        y3="0.34762146"
                        z3="-0.00006014">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000989106 -0.000537404 0.000004728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000980809 0.000511161 0.000005003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000306857 0.000300543 -0.000053180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000315030 -0.000283324 -0.000036303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000343654 -0.000256257 -0.000057306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000391014 0.000309542 -0.000038058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000115206 0.000319411 -0.000450559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000139085 0.000313936 0.000449635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134769 -0.000325480 -0.000460232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000151356 -0.000324815 0.000457035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000309126 -0.000276366 0.000112398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000339361 0.000230764 0.000075448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005679 -0.000116901 0.000042725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006651 -0.000001023 0.000123291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000093341 -0.000112227 0.000109589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007100 -0.000125979 -0.000047315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006226 -0.000001255 -0.000123842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000092261 -0.000114001 -0.000110370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006061 0.000123362 0.000048917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007231 0.000002289 0.000124088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000092181 0.000114473 0.000110477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007352 0.000130344 -0.000050714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006687 0.000002640 -0.000124027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000091254 0.000116566 -0.000111428</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.53733795"
                        y3="-0.34738843"
                        z3="-0.00019206"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.89742975"
                        y3="1.09294829"
                        z3="0.00351214"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.89661518"
                        y3="-1.09381249"
                        z3="0.00300333"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79069041"
                        y3="-0.55522152"
                        z3="0.00005881"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.79041035"
                        y3="0.55507494"
                        z3="0.00010498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80669693"
                        y3="-1.42833585"
                        z3="1.28566693"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8077547"
                        y3="-1.42721561"
                        z3="-1.28627831"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80671627"
                        y3="1.42816939"
                        z3="1.28575419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.80788023"
                        y3="1.42719111"
                        z3="-1.28618344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.94712956"
                        y3="0.37369595"
                        z3="0.00093876"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.94675649"
                        y3="-0.37397325"
                        z3="0.00099381"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.92290766"
                        y3="-2.08727013"
                        z3="1.27526756"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7790123"
                        y3="-0.7996397"
                        z3="2.19162688"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.72262362"
                        y3="-2.04144385"
                        z3="1.31184512"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9239046"
                        y3="-2.08607838"
                        z3="-1.27720351"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78090376"
                        y3="-0.79774136"
                        z3="-2.1917233"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.72366019"
                        y3="-2.04036605"
                        z3="-1.31217903"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.92313419"
                        y3="2.08737201"
                        z3="1.27533897"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.77879912"
                        y3="0.79944329"
                        z3="2.19168591"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.72286015"
                        y3="2.04094566"
                        z3="1.31193397"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.92426521"
                        y3="2.0863644"
                        z3="-1.27707325"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78082816"
                        y3="0.79778648"
                        z3="-2.19167161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.72402976"
                        y3="2.03997364"
                        z3="-1.31196669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006547</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12N4)]</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="-0.53772"
                        y3="0.34762"
                        z3="-0.00006"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.53734"
                        y3="-0.34739"
                        z3="-0.00019"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.89743"
                        y3="1.09295"
                        z3="0.00351"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.89662"
                        y3="-1.09381"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79069"
                        y3="-0.55522"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.79041"
                        y3="0.55508"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8067"
                        y3="-1.42834"
                        z3="1.28567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.80776"
                        y3="-1.42722"
                        z3="-1.28628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80672"
                        y3="1.42817"
                        z3="1.28575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.80788"
                        y3="1.42719"
                        z3="-1.28618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.94713"
                        y3="0.3737"
                        z3="0.00094"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.94676"
                        y3="-0.37397"
                        z3="0.00099"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.92291"
                        y3="-2.08727"
                        z3="1.27527"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.77901"
                        y3="-0.79964"
                        z3="2.19163"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.72262"
                        y3="-2.04144"
                        z3="1.31185"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.92391"
                        y3="-2.08608"
                        z3="-1.2772"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.7809"
                        y3="-0.79774"
                        z3="-2.19172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.72366"
                        y3="-2.04037"
                        z3="-1.31218"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.92313"
                        y3="2.08737"
                        z3="1.27534"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7788"
                        y3="0.79944"
                        z3="2.19169"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.72286"
                        y3="2.04095"
                        z3="1.31193"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.92427"
                        y3="2.08636"
                        z3="-1.27707"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78083"
                        y3="0.79779"
                        z3="-2.19167"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.72403"
                        y3="2.03997"
                        z3="-1.31197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</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/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-10604.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=000006547-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000006547</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000954 0.000257 0.014305 0.004879</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.890070e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">653.7916281901</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-0.53772"
                                 y3="0.347621"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.537338"
                                 y3="-0.347388"
                                 z3="-0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.89743"
                                 y3="1.092948"
                                 z3="0.003512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.896615"
                                 y3="-1.093812"
                                 z3="0.003003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.79069"
                                 y3="-0.555222"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.79041"
                                 y3="0.555075"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.806697"
                                 y3="-1.428336"
                                 z3="1.285667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.807755"
                                 y3="-1.427216"
                                 z3="-1.286278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.806716"
                                 y3="1.428169"
                                 z3="1.285754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.80788"
                                 y3="1.427191"
                                 z3="-1.286183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.94713"
                                 y3="0.373696"
                                 z3="0.000939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.946756"
                                 y3="-0.373973"
                                 z3="0.000994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.922908"
                                 y3="-2.08727"
                                 z3="1.275268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.779012"
                                 y3="-0.79964"
                                 z3="2.191627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.722624"
                                 y3="-2.041444"
                                 z3="1.311845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.923905"
                                 y3="-2.086078"
                                 z3="-1.277204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.780904"
                                 y3="-0.797741"
                                 z3="-2.191723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.72366"
                                 y3="-2.040366"
                                 z3="-1.312179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.923134"
                                 y3="2.087372"
                                 z3="1.275339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.778799"
                                 y3="0.799443"
                                 z3="2.191686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.72286"
                                 y3="2.040946"
                                 z3="1.311934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.924265"
                                 y3="2.086364"
                                 z3="-1.277073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.780828"
                                 y3="0.797786"
                                 z3="-2.191672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.72403"
                                 y3="2.039974"
                                 z3="-1.311967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.280151 0.000000 3.441392 4.662805 0.000000 4.662732 3.441206 8.095002 0.000000 1.544364 2.337287 2.674851 5.712751 0.000000 2.337355 1.544224 5.713217 2.674871 3.749271 0.000000 2.533263 2.883814 3.517380 5.855331 1.554147 4.304157 0.000000 2.533257 2.884356 3.518739 5.857750 1.554132 4.304771 2.571945 0.000000 2.883970 2.533294 5.856091 3.517601 4.304437 1.554173 4.606124 5.275696 0.000000 2.884688 2.533215 5.858805 3.518561 4.305123 1.554165 5.275757 4.606567 2.571937 0.000000 2.409551 3.558297 1.191805 6.999316 1.483322 4.741011 2.489665 2.489656 5.036042 5.037525 0.000000 3.558409 2.409565 6.999625 1.191807 4.740912 1.483330 5.035611 5.037039 2.489581 2.489589 5.941120 0.000000 2.775523 2.605054 4.536401 5.082659 2.174023 3.996264 1.102445 2.789291 4.450760 5.135141 3.431872 4.419667 0.000000 2.767762 3.220882 3.585726 6.090103 2.205186 4.402135 1.103081 3.534190 4.317544 5.469893 2.745966 5.226179 1.797392 0.000000 3.493212 3.901105 3.593928 6.813619 2.190466 5.369362 1.102501 2.822145 5.705595 6.269501 2.757132 6.053153 1.800671 1.790669 0.000000 2.775451 2.605577 4.537432 5.085365 2.173991 3.996838 2.789311 1.102439 5.135657 4.450370 3.431847 4.421211 2.552472 3.797225 3.152865 0.000000 2.767805 3.221781 3.587958 6.094153 2.205180 4.403238 3.534198 1.103082 5.469784 4.318529 2.745927 5.228609 3.797245 4.383351 3.835182 1.797388 0.000000 3.493204 3.901486 3.595335 6.815696 2.190446 5.369845 2.822092 1.102500 6.269314 5.706092 2.757157 6.054330 3.152743 3.835155 2.624024 1.800675 1.790671 0.000000 2.605277 2.775585 5.083725 4.536558 3.996809 2.174011 4.451099 5.135364 1.102440 2.789267 4.420376 3.431796 4.564593 4.059066 5.508176 5.229217 5.258918 6.085440 0.000000 3.220893 2.767811 6.090470 3.586069 4.402226 2.205193 4.317366 5.469700 1.103081 3.534188 5.226379 2.745935 4.058590 3.900652 5.395143 5.259661 5.868284 6.372890 1.797391 0.000000 3.901289 3.493182 6.814610 3.594121 5.369659 2.190473 5.705567 6.269396 1.102498 2.822073 6.053694 2.756905 5.507734 5.395335 6.805821 6.085627 6.373198 7.294358 1.800697 1.790683 0.000000 2.606029 2.775479 5.086798 4.537288 3.997502 2.173991 5.136040 4.450760 2.789269 1.102437 4.422018 3.431790 5.229313 5.260096 6.086140 4.563442 4.058643 5.508039 2.552412 3.797194 3.152771 0.000000 3.222030 2.767720 6.094962 3.587659 4.403414 2.205195 5.469720 4.318368 3.534196 1.103083 5.228861 2.745941 5.258651 5.868351 6.373142 4.058140 3.902774 5.396205 3.797214 4.383359 3.835117 1.797394 0.000000 3.901816 3.493118 6.816970 3.595096 5.370210 2.190458 6.269319 5.706062 2.822043 1.102497 6.054937 2.756921 6.085071 6.373066 7.294409 5.507535 5.396390 6.806357 3.152717 3.835096 2.623901 1.800701 1.790682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12N4</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="-0.504222"
                                 y3="-0.394568"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.504119"
                                 y3="0.394125"
                                 z3="0.000715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.783478"
                                 y3="-1.438428"
                                 z3="-0.002989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.782845"
                                 y3="1.439039"
                                 z3="-0.00248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.833167"
                                 y3="0.392174"
                                 z3="0.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.833132"
                                 y3="-0.39223"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.927474"
                                 y3="1.260328"
                                 z3="-1.285144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.928427"
                                 y3="1.259117"
                                 z3="1.286801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.927734"
                                 y3="-1.260337"
                                 z3="-1.285231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.928805"
                                 y3="-1.259258"
                                 z3="1.286706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.901568"
                                 y3="-0.636788"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.901427"
                                 y3="0.636853"
                                 z3="-0.000471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.106392"
                                 y3="1.995925"
                                 z3="-1.274745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.843473"
                                 y3="0.636654"
                                 z3="-2.191104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.894732"
                                 y3="1.788755"
                                 z3="-1.311322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.107278"
                                 y3="1.994648"
                                 z3="1.277727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.845187"
                                 y3="0.634593"
                                 z3="2.192246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.895667"
                                 y3="1.787588"
                                 z3="1.312702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.106883"
                                 y3="-1.996183"
                                 z3="-1.274816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.8435"
                                 y3="-0.636654"
                                 z3="-2.191163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.895178"
                                 y3="-1.788415"
                                 z3="-1.311411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.107919"
                                 y3="-1.995077"
                                 z3="1.277596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.845372"
                                 y3="-0.634821"
                                 z3="2.192195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.896257"
                                 y3="-1.787342"
                                 z3="1.31249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7237643 0.4881208 0.4577527</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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15212.</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= 144 RedAO= T EigKep= 2.90D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24.</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">-530.009660207051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.087171521209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077511314159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.120326074614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033154553404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-529.782890082940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.337435991674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.215943638948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433053556008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243300672700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027357033751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243573161306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000272488606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243584277844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011116538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243586978791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002700947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243741833321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154854530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243741112272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000721048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742044537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000932265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742050487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742054250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742054677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742054754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742054771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.243742054773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-530.243742055</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.275299576538e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.540047549829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.284822219305e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109322.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83062 IEndB=       83062 NGot=  2818572288 MDV=  2763987207</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2763987207 LenY=  2763966030</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 2818571900 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=56033394.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 1.82D+02 4.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.09D+02 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 4.71D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 5.65D-04 3.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 7.22D-08 3.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 5.45D-12 3.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 5.87D-16 3.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 338 with 75 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 108.58 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">140.736 11.476 99.902 0.005 0.004 85.117</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">236.258 53.635 183.666 0.020 0.017 126.947</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">PT656.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T12:04:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.08294 -14.08279 -14.02740 -14.02740 -10.00319 -10.00318 -9.95724 -9.95724 -9.92061 -9.92060 -9.92060 -9.92059 -0.98893 -0.85230 -0.84896 -0.79856 -0.75610 -0.65753 -0.65516 -0.64848 -0.60938 -0.56350 -0.47016 -0.46702 -0.45098 -0.43677 -0.41413 -0.40814 -0.38583 -0.37653 -0.37424 -0.36879 -0.36679 -0.35250 -0.34589 -0.34135 -0.32719 -0.31469 -0.30951 -0.30810 -0.30596 -0.30170 -0.29738 -0.21413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.12992 -0.04332 -0.02356 -0.02173 -0.02033 0.05443 0.05541 0.09393 0.09535 0.09784 0.10807 0.10860 0.11160 0.11390 0.11772 0.13508 0.13918 0.14903 0.15848 0.17204 0.17497 0.17969 0.18496 0.18829 0.19539 0.21147 0.22170 0.24782 0.25224 0.26374 0.26397 0.27415 0.27967 0.28271 0.29517 0.33321 0.33636 0.34560 0.34695 0.35005 0.35240 0.36316 0.37716 0.38034 0.39720 0.40234 0.43777 0.45924 0.48624 0.49364 0.51420 0.52113 0.54647 0.58386 0.61378 0.63525 0.64106 0.65189 0.66694 0.67093 0.70220 0.73341 0.82376 0.82525 0.86177 0.86494 0.91338 0.92704 0.92794 1.01179 1.01965 1.03644 1.05759 1.09414 1.09559 1.10049 1.11333 1.12100 1.13821 1.13927 1.17899 1.20993 1.22966 1.25339 1.30049 1.32327 1.32619 1.48289 22.41678 22.46359 22.58314 22.58491 22.58733 22.59567 22.62517 22.62596 31.33523 31.46688 31.47447 31.54312</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.073607 -0.073572 -0.001022 -0.001010 0.193761 0.193669 -0.691262 -0.691232 -0.691221 -0.691179 -0.186263 -0.186251 0.255101 0.237626 0.232106 0.255063 0.237608 0.232106 0.255091 0.237618 0.232103 0.255041 0.237614 0.232112</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.073607 -0.073572 -0.001022 -0.001010 0.193761 0.193669 0.033572 0.033546 0.033590 0.033588 -0.186263 -0.186251</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">5.67416492e-04 -2.07614285e-04 3.03425315e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40736055e+02 1.14762195e+01 9.99016605e+01 5.16540336e-03 3.96216672e-03 8.51171985e+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">-56.2267 0.0005 0.0008 0.0008 5.5197 6.0450 12.2867 12.8070 81.6628</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">-55.8578 6.0443 81.6628 96.3851 132.6776 179.6517 185.4085 218.3521 222.9464 228.7605 230.6497 264.1639 279.3713 290.5879 338.3422 350.8796 411.2290 443.4874 456.6641 559.6160 566.2596 578.1250 591.4432 680.8705 766.9013 822.8990 825.0491 929.5746 938.2070 938.8316 959.1337 1005.7821 1008.9660 1125.9429 1139.8434 1144.3100 1157.0589 1226.9523 1241.7688 1368.5262 1368.9935 1386.6224 1388.2583 1452.5409 1454.6676 1455.2784 1464.1547 1466.5748 1471.8467 1472.1781 1485.0637 1487.8807 2201.6492 2201.8569 3002.8268 3003.0373 3003.4252 3003.9656 3108.3107 3109.0328 3111.7727 3112.0285 3115.2153 3115.3254 3118.7848 3119.2604</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">9.5303 4.1629 7.6077 3.6518 7.5259 3.9650 3.5093 1.0847 2.1775 1.0550 3.0518 1.0302 1.3830 2.8199 2.4236 2.5477 6.2299 4.6212 5.5345 5.9190 5.1350 5.3846 8.1603 5.5133 3.0327 6.0156 2.9632 2.2203 1.5054 1.4871 2.3573 1.2881 1.2904 3.8180 1.8303 1.9460 4.2224 2.8723 3.0388 1.1717 1.1712 1.2224 1.1804 9.3258 1.0480 1.0471 1.0475 1.0473 1.0516 1.0585 1.0531 1.0575 12.6436 12.6416 1.0336 1.0336 1.0340 1.0341 1.1013 1.1012 1.1010 1.1010 1.1023 1.1023 1.1014 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0175 0.0001 0.0299 0.0200 0.0781 0.0754 0.0711 0.0305 0.0638 0.0325 0.0957 0.0424 0.0636 0.1403 0.1635 0.1848 0.6207 0.5355 0.6800 1.0921 0.9701 1.0604 1.6818 1.5059 1.0509 2.4000 1.1884 1.1304 0.7807 0.7723 1.2777 0.7677 0.7740 2.8518 1.4010 1.5013 3.3306 2.5477 2.7607 1.2930 1.2933 1.3848 1.3404 11.5930 1.3065 1.3065 1.3231 1.3271 1.3422 1.3517 1.3684 1.3793 36.1092 36.1102 5.4911 5.4919 5.4957 5.4979 6.2688 6.2716 6.2814 6.2824 6.3025 6.3030 6.3121 6.3126</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.0001 7.5073 11.7788 0.2696 0.0000 0.0000 2.2007 0.0008 4.8070 0.0053 0.0000 0.0000 0.5307 0.0000 1.4738 0.0000 0.0000 0.7757 5.1655 0.0000 0.0000 6.1581 5.2589 3.9746 0.0000 0.0075 12.3031 0.4735 0.0006 2.3301 0.0000 0.0000 0.0455 0.0001 0.0016 47.9995 21.3589 113.7821 0.0000 0.0353 33.5681 0.0021 25.3242 0.0003 16.5945 0.0023 0.0000 0.0068 27.9868 0.0165 34.4504 0.0000 5.9701 0.0071 0.0069 24.6709 16.4209 0.0005 0.0016 23.1490 38.6667 0.0173 1.9385 0.0554 35.1310 0.0586</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 0.54 0.00 0.00 -0.54 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.06 0.11 -0.01 0.05 -0.11 0.01 0.05 0.11 -0.01 -0.05 -0.11 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.10 0.03 0.05 -0.04 0.06 0.16 0.08 0.04 -0.18 0.10 0.03 -0.05 0.04 0.06 -0.16 -0.08 0.04 0.18 -0.10 -0.03 0.05 -0.04 -0.06 0.16 0.08 -0.04 -0.18 0.10 -0.03 -0.05 0.04 -0.06 -0.16 -0.08 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.03 -0.14 -0.12 0.03 0.14 -0.12 0.03 0.14 -0.12 -0.03 -0.14 -0.12 0.00 0.00 0.11 0.00 0.00 0.11 -0.04 -0.13 -0.21 -0.03 -0.24 -0.06 -0.04 -0.16 -0.17 0.05 0.13 -0.21 0.03 0.24 -0.06 0.04 0.16 -0.17 0.04 0.13 -0.21 0.03 0.24 -0.06 0.04 0.16 -0.17 -0.04 -0.13 -0.21 -0.03 -0.24 -0.06 -0.04 -0.16 -0.17 0.01 -0.17 0.00 0.01 -0.17 0.00 -0.28 0.29 0.00 -0.28 0.29 0.00 0.05 -0.07 0.00 0.05 -0.07 0.00 0.14 -0.06 0.00 0.14 -0.06 0.00 0.14 -0.06 0.00 0.14 -0.06 0.00 -0.09 0.08 0.00 -0.09 0.08 0.00 0.21 -0.14 0.00 0.08 -0.07 0.00 0.19 0.03 -0.01 0.21 -0.14 0.00 0.08 -0.07 0.00 0.19 0.03 0.01 0.21 -0.14 0.00 0.08 -0.07 0.00 0.19 0.03 0.01 0.21 -0.14 0.00 0.08 -0.07 0.00 0.19 0.03 -0.01 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.05 0.14 -0.10 -0.03 -0.14 0.10 -0.03 -0.14 0.10 -0.03 0.14 -0.10 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.11 -0.08 0.02 0.27 -0.17 0.03 0.12 -0.13 -0.20 -0.12 0.08 0.02 -0.27 0.17 0.03 -0.12 0.13 -0.20 -0.12 0.08 0.02 -0.27 0.17 0.03 -0.12 0.13 -0.20 0.12 -0.08 0.02 0.27 -0.17 0.03 0.12 -0.13 -0.20 -0.03 0.04 0.00 0.03 -0.04 0.00 0.35 -0.21 0.00 -0.35 0.21 0.00 0.03 0.14 0.00 -0.03 -0.14 0.00 0.08 0.16 0.01 0.08 0.16 -0.01 -0.08 -0.16 0.01 -0.08 -0.16 -0.01 0.10 0.07 0.00 -0.10 -0.07 0.00 0.12 0.11 0.02 0.04 0.17 0.00 0.11 0.22 0.02 0.12 0.11 -0.02 0.04 0.17 0.00 0.11 0.22 -0.02 -0.12 -0.11 0.02 -0.04 -0.17 0.00 -0.11 -0.22 0.02 -0.12 -0.11 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000121864 0.000259877 0.000442307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000117868 -0.000269560 -0.000452641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000133901 -0.000270043 0.000449376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000317925 -0.000303211 0.000112625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000347018 0.000256821 0.000075489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000038523 -0.000058907 -0.000007256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000020461 -0.000003129 0.000128107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000094238 -0.000109746 0.000128532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000039682 -0.000068995 0.000001818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000019646 -0.000003578 -0.000128448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000093728 -0.000111932 -0.000129536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000038767 0.000064802 -0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000021109 0.000004493 0.000128854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000093016 0.000111916 0.000129394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000039868 0.000072698 -0.000001622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000020180 0.000005108 -0.000128440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000092092 0.000114069 -0.000130555</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.537338"
                        y3="-0.347388"
                        z3="-0.000192"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.89743"
                        y3="1.092948"
                        z3="0.003512"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.896615"
                        y3="-1.093812"
                        z3="0.003003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79069"
                        y3="-0.555222"
                        z3="0.000059"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.79041"
                        y3="0.555075"
                        z3="0.000105"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.806697"
                        y3="-1.428336"
                        z3="1.285667"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.807755"
                        y3="-1.427216"
                        z3="-1.286278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.806716"
                        y3="1.428169"
                        z3="1.285754"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.80788"
                        y3="1.427191"
                        z3="-1.286183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.94713"
                        y3="0.373696"
                        z3="0.000939"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.946756"
                        y3="-0.373973"
                        z3="0.000994"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.922908"
                        y3="-2.08727"
                        z3="1.275268"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.779012"
                        y3="-0.79964"
                        z3="2.191627"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.722624"
                        y3="-2.041444"
                        z3="1.311845"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.923905"
                        y3="-2.086078"
                        z3="-1.277204"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.780904"
                        y3="-0.797741"
                        z3="-2.191723"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.72366"
                        y3="-2.040366"
                        z3="-1.312179"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.923134"
                        y3="2.087372"
                        z3="1.275339"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.778799"
                        y3="0.799443"
                        z3="2.191686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.72286"
                        y3="2.040946"
                        z3="1.311934"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.924265"
                        y3="2.086364"
                        z3="-1.277073"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.780828"
                        y3="0.797786"
                        z3="-2.191672"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.72403"
                        y3="2.039974"
                        z3="-1.311967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1,11.2,12.2/rA:24N2N2N1N1CCCCCCC2C2HHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
