<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241933</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.23764"
                        y3="-1.24459"
                        z3="0.04498"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.87931"
                        y3="0.86244"
                        z3="0.0915"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.3286"
                        y3="1.00098"
                        z3="-0.09159"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.37895"
                        y3="-2.60071"
                        z3="-0.3706"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.64011"
                        y3="-0.93211"
                        z3="-0.22326"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.98802"
                        y3="2.9468"
                        z3="0.00069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.57674"
                        y3="-0.73564"
                        z3="0.1160"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95166"
                        y3="-0.50283"
                        z3="-0.01302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.30317"
                        y3="0.87934"
                        z3="-0.41218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95827"
                        y3="0.48468"
                        z3="-0.45712"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19529"
                        y3="-1.18311"
                        z3="-0.17348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53532"
                        y3="-1.57257"
                        z3="0.7291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.26051"
                        y3="0.0501"
                        z3="0.19423"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86899"
                        y3="-1.16592"
                        z3="0.75868"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.37858"
                        y3="-0.37816"
                        z3="-0.1797"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.71424"
                        y3="2.17555"
                        z3="-1.03242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.07437"
                        y3="1.5593"
                        z3="0.01409"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1422"
                        y3="-2.24261"
                        z3="0.23339"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.21464"
                        y3="1.13253"
                        z3="-0.92583"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.24865"
                        y3="-2.51551"
                        z3="1.18287"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.3032"
                        y3="0.35273"
                        z3="0.22637"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.61385"
                        y3="-1.8061"
                        z3="1.23167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94028"
                        y3="2.94823"
                        z3="-0.92414"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.89464"
                        y3="2.04871"
                        z3="-2.11049"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.63582"
                        y3="2.57857"
                        z3="-0.59315"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.10341"
                        y3="-3.1181"
                        z3="0.45988"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.81836"
                        y3="-2.92717"
                        z3="-1.15406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.4418"
                        y3="-0.33657"
                        z3="-0.36107"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.73785"
                        y3="-1.91393"
                        z3="-0.44371"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.12192"
                        y3="3.37255"
                        z3="0.29848"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.83224"
                        y3="3.47701"
                        z3="0.1636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C11H14N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</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/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3936.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=000241933.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241933</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 8 18 8 17 15 17 11 26 27 15 28 29 17 30 31 10 12 11 10 13 16 19 15 14 20 14 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4343 1.4029 1.0201 1.3712 1.3856 1.3829 1.3769 1.443 1.0165 1.0172 1.3785 1.0082 1.011 1.3902 1.01 1.0101 1.4011 1.4125 1.4266 1.4023 1.4042 1.4946 1.092 1.4311 1.3946 1.085 1.3966 1.0862 1.0901 1.099 1.1004 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 7 8 8 15 11 11 26 15 15 28 17 17 30 1 1 10 1 1 2 10 10 13 7 7 9 4 4 8 7 7 14 9 9 14 12 12 13 3 3 5 9 9 9 23 23 24 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 18 18 17 17 26 27 27 28 29 29 30 31 31 10 12 12 2 11 11 13 16 16 9 19 19 8 15 15 14 20 20 14 21 21 13 22 22 5 11 11 23 24 25 24 25 25 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">127.2946 115.1735 116.4622 116.8084 116.2441 110.7274 110.5102 108.4526 119.6483 119.0528 117.8398 118.1077 118.0599 116.6068 122.8892 116.4119 120.5835 118.5935 119.4428 121.9635 120.0975 119.64 120.255 119.548 120.4544 119.9934 126.4981 116.5344 116.9399 119.0399 121.1423 119.8148 119.8399 120.1782 119.9819 120.8895 119.4326 119.6778 115.8401 122.0586 122.0582 112.0357 110.5905 112.538 107.0389 107.0813 107.2634 125.8736 116.6742 117.42</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 8 18 18 7 7 18 18 17 17 8 8 17 17 15 15 26 26 27 27 28 28 29 29 30 30 31 31 1 1 12 12 1 1 10 10 1 1 2 2 13 13 16 16 10 10 16 16 10 10 10 13 13 13 4 4 8 8 7 7 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">7 7 7 7 8 8 8 8 8 8 17 17 15 15 17 17 11 11 11 11 15 15 15 15 17 17 17 17 10 10 10 10 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 12 10 12 2 11 2 11 1 11 3 6 5 11 2 6 8 15 8 15 3 11 3 11 2 3 2 3 9 19 9 19 14 20 14 20 4 15 4 15 7 19 7 19 14 21 14 21 23 24 25 23 24 25 3 5 3 5 13 22 13 22 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">30.4994 -153.3912 -161.8411 14.2683 4.5185 -175.6841 -163.0039 16.7935 -179.2789 0.9291 -3.4174 174.4566 -177.1337 0.5237 2.6816 -175.1782 -66.8157 115.1673 53.3756 -124.6414 -11.1938 171.1487 -169.7685 12.5741 16.5353 -165.4054 165.8625 -16.0782 176.3635 -4.3758 0.4112 179.6719 -176.3282 4.3048 -0.123 -179.4899 4.0824 -177.9077 -176.1273 1.8826 -0.5101 -179.7742 -179.5166 1.2193 0.3231 -179.7633 179.3234 -0.763 -35.0041 84.3196 -155.7376 145.991 -94.6853 25.2576 175.5594 -6.9283 -2.6525 174.8597 -0.0681 -179.8993 179.3074 -0.5238 -0.0317 179.7991 -179.9455 -0.1147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7638 LenP2D= 25014.</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= 198 RedAO= T EigKep= 7.19D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 27 out of a maximum of 158</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="87">0.00015 0.00421 0.00551 0.00998 0.01147 0.01451 0.01540 0.01563 0.01568 0.01731 0.01795 0.01832 0.01870 0.01950 0.01996 0.02016 0.02032 0.02042 0.02080 0.02098 0.02114 0.02148 0.02191 0.02639 0.03266 0.04638 0.07156 0.07254 0.12434 0.14350 0.15407 0.15975 0.15993 0.16000 0.16001 0.16002 0.16005 0.16021 0.16032 0.16055 0.16136 0.16525 0.22009 0.22729 0.23125 0.23485 0.23735 0.24631 0.24949 0.24996 0.25076 0.25321 0.25469 0.26518 0.32692 0.33660 0.33832 0.34010 0.34157 0.34842 0.35241 0.35316 0.36191 0.39730 0.40877 0.41101 0.41501 0.43763 0.44197 0.44512 0.44813 0.44893 0.45030 0.45744 0.45859 0.45963 0.46135 0.46153 0.46390 0.47186 0.47639 0.48544 0.49220 0.50403 0.51355 0.57067 0.64907</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.69109391D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00092026 0.00000111 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000185 0.00000154 0.00000154</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.67004 2.61782 1.94724 2.58650 2.59425 2.59632 2.58442 2.72001 1.93296 1.93290 2.61150 1.92124 1.91868 2.60629 1.91863 1.91887 2.68281 2.69421 2.71399 2.67752 2.67782 2.87381 2.06400 2.68974 2.65804 2.07435 2.67416 2.07138 2.07135 2.09002 2.09145 2.08598 2.30691 2.05216 1.92411 2.01870 2.01859 2.06036 2.06051 2.00174 2.06331 2.10810 2.11177 2.07997 2.07761 2.12561 2.16173 2.03915 2.08230 2.12336 2.02452 2.13530 2.08764 2.08827 2.10727 2.10414 2.06327 2.11578 2.08483 2.16827 2.03008 2.09441 2.09075 2.09803 2.09380 2.09293 2.09646 2.10409 2.08585 2.09325 2.02595 2.13860 2.11864 1.94181 1.93997 1.94629 1.86842 1.88358 1.88048 2.22510 2.02702 2.03106 -0.01072 3.13378 3.12902 -0.00967 -0.00531 3.13623 3.13804 -0.00361 -3.13990 0.00175 -0.00242 3.13891 -3.14020 0.00097 0.00108 -3.14025 -1.87004 1.27073 1.88029 -1.26212 -0.00158 3.14043 3.14150 0.00033 -0.00093 3.14044 3.14090 -0.00092 -3.13869 0.00299 -0.00007 -3.14157 3.13806 -0.00266 -0.00077 -3.14148 -0.00070 -3.14154 3.14084 0.00000 0.00128 -3.14040 -3.13594 0.00556 -0.00166 3.14009 3.13551 -0.00592 -0.95716 1.12333 -3.06112 2.18885 -2.01385 0.08489 3.14093 -0.00111 -0.00145 3.13969 0.00039 -3.14036 3.14110 0.00035 0.00083 3.14159 -3.14092 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00006 0.00007 0.00007 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00002 0.00002 -0.00001 0.00003 -0.00005 -0.00007 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00006 -0.00002 -0.00005 -0.00006 0.00005 -0.00001 -0.00001 0.00007 0.00003 -0.00001 -0.00005 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00018 0.00020 -0.00007 0.00008 -0.00004 -0.00003 0.00006 -0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00007 0.00003 0.00004 0.00002 0.00008 -0.00010 -0.00001 -0.00007 0.00009 0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00005 0.00003 -0.00008 0.00004 0.00003 0.00002 0.00005 -0.00001 -0.00012 0.00000 0.00004 -0.00004 0.00068 0.00049 -0.00027 -0.00047 -0.00103 -0.00092 -0.00013 -0.00002 0.00003 -0.00009 0.00014 0.00004 -0.00051 -0.00002 -0.00009 0.00001 0.00046 0.00056 -0.00003 0.00006 0.00175 0.00126 -0.00135 -0.00184 -0.00031 -0.00040 0.00075 0.00066 -0.00020 -0.00011 0.00000 0.00008 0.00017 0.00014 -0.00001 -0.00004 -0.00002 -0.00011 0.00009 0.00000 0.00005 -0.00004 0.00030 0.00021 -0.00008 -0.00003 -0.00033 -0.00028 0.00399 0.00409 0.00397 0.00424 0.00434 0.00421 -0.00004 0.00048 0.00005 0.00057 -0.00003 0.00001 0.00001 0.00005 0.00007 0.00003 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00005 0.00006 0.00007 0.00000 0.00004 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00008 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00001 0.00007 -0.00005 0.00010 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00061 0.00094 0.00005 0.00038 -0.00031 0.00016 0.00022 0.00069 0.00030 -0.00020 0.00019 0.00035 -0.00009 -0.00007 -0.00006 -0.00022 0.00014 0.00037 -0.00011 0.00013 0.00017 0.00014 -0.00077 -0.00079 -0.00072 -0.00058 0.00039 0.00053 0.00026 0.00005 -0.00008 -0.00029 -0.00022 -0.00013 0.00010 0.00018 -0.00016 -0.00038 0.00031 0.00010 -0.00002 0.00020 -0.00019 0.00003 0.00010 -0.00002 0.00027 0.00015 -0.00178 -0.00179 -0.00176 -0.00195 -0.00196 -0.00194 -0.00018 -0.00015 0.00005 0.00007 -0.00002 0.00002 -0.00010 -0.00006 -0.00008 -0.00012 0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00004 0.00002 -0.00003 0.00006 -0.00008 -0.00005 0.00007 0.00004 0.00005 0.00006 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00007 -0.00004 -0.00013 -0.00005 0.00008 -0.00001 -0.00001 0.00005 0.00007 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00010 0.00007 0.00002 -0.00002 0.00025 0.00015 0.00003 0.00003 0.00000 -0.00003 0.00008 -0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00011 -0.00011 -0.00001 -0.00006 0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00008 0.00000 -0.00008 0.00005 -0.00001 0.00002 0.00005 -0.00003 -0.00008 0.00000 0.00008 -0.00007 0.00129 0.00143 -0.00022 -0.00008 -0.00134 -0.00076 0.00009 0.00067 0.00033 -0.00030 0.00034 0.00039 -0.00060 -0.00008 -0.00015 -0.00021 0.00060 0.00092 -0.00014 0.00019 0.00191 0.00140 -0.00211 -0.00263 -0.00103 -0.00098 0.00114 0.00119 0.00006 -0.00006 -0.00008 -0.00021 -0.00004 0.00001 0.00009 0.00014 -0.00019 -0.00049 0.00040 0.00010 0.00003 0.00016 0.00011 0.00023 0.00001 -0.00005 -0.00006 -0.00013 0.00221 0.00231 0.00220 0.00229 0.00238 0.00228 -0.00022 0.00033 0.00010 0.00065 -0.00005 0.00004 -0.00010 -0.00001 -0.00001 -0.00009 0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.67008 2.61783 1.94721 2.58656 2.59417 2.59627 2.58449 2.72005 1.93301 1.93296 2.61149 1.92126 1.91869 2.60628 1.91864 1.91889 2.68287 2.69417 2.71386 2.67748 2.67790 2.87380 2.06399 2.68979 2.65812 2.07436 2.67412 2.07140 2.07136 2.09001 2.09146 2.08602 2.30693 2.05207 1.92419 2.01871 2.01857 2.06060 2.06066 2.00177 2.06335 2.10810 2.11174 2.08004 2.07759 2.12555 2.16171 2.03916 2.08231 2.12336 2.02454 2.13529 2.08764 2.08838 2.10716 2.10413 2.06321 2.11584 2.08484 2.16824 2.03010 2.09440 2.09078 2.09801 2.09380 2.09290 2.09649 2.10409 2.08582 2.09327 2.02603 2.13860 2.11856 1.94187 1.93995 1.94630 1.86847 1.88355 1.88040 2.22510 2.02710 2.03099 -0.00943 3.13521 3.12879 -0.00975 -0.00665 3.13547 3.13813 -0.00294 -3.13957 0.00146 -0.00209 3.13931 -3.14080 0.00089 0.00093 -3.14046 -1.86945 1.27166 1.88015 -1.26193 0.00033 -3.14135 3.13938 -0.00230 -0.00196 3.13946 -3.14114 0.00027 -3.13863 0.00293 -0.00015 3.14141 3.13801 -0.00265 -0.00068 -3.14134 -0.00088 3.14116 3.14124 0.00010 0.00131 -3.14024 -3.13583 0.00579 -0.00165 3.14003 3.13545 -0.00606 -0.95495 1.12563 -3.05892 2.19114 -2.01146 0.08717 3.14072 -0.00078 -0.00135 3.14034 0.00034 -3.14033 3.14101 0.00033 0.00083 3.14150 -3.14085 -0.00019</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">0.000069 0.000013 0.004975 0.000920</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.294793e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 8 18 8 17 15 17 11 26 27 15 28 29 17 30 31 10 12 11 10 13 16 19 15 14 20 14 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4129 1.3853 1.0304 1.3687 1.3728 1.3739 1.3676 1.4394 1.0229 1.0228 1.3819 1.0167 1.0153 1.3792 1.0153 1.0154 1.4197 1.4257 1.4362 1.4169 1.417 1.5208 1.0922 1.4234 1.4066 1.0977 1.4151 1.0961 1.0961 1.106 1.1067 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 7 8 8 15 11 11 26 15 15 28 17 17 30 1 1 10 1 1 2 10 10 13 7 7 9 4 4 8 7 7 14 9 9 14 12 12 13 3 3 5 9 9 9 23 23 24 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 18 18 17 17 26 27 27 28 29 29 30 31 31 10 12 12 2 11 11 13 16 16 9 19 19 8 15 15 14 20 20 14 21 21 13 22 22 5 11 11 23 24 25 24 25 25 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">132.1761 117.5803 110.2436 115.6627 115.6568 118.0497 118.0584 114.6914 118.2191 120.7855 120.9953 119.1733 119.0383 121.7884 123.8579 116.8348 119.3071 121.6598 115.9963 122.3438 119.6128 119.6489 120.7378 120.5581 118.2165 121.2254 119.4519 124.2329 116.3151 120.0006 119.7913 120.208 119.9659 119.916 120.1181 120.5555 119.5104 119.9341 116.0785 122.5325 121.389 111.2576 111.152 111.5139 107.0524 107.9214 107.7434 127.4889 116.1398 116.3713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 8 18 18 7 7 18 18 17 17 8 8 17 17 15 15 26 26 27 27 28 28 29 29 30 30 31 31 1 1 12 12 1 1 10 10 1 1 2 2 13 13 16 16 10 10 16 16 10 10 10 13 13 13 4 4 8 8 7 7 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 7 7 7 8 8 8 8 8 8 17 17 15 15 17 17 11 11 11 11 15 15 15 15 17 17 17 17 10 10 10 10 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 12 10 12 2 11 2 11 1 11 3 6 5 11 2 6 8 15 8 15 3 11 3 11 2 3 2 3 9 19 9 19 14 20 14 20 4 15 4 15 7 19 7 19 14 21 14 21 23 24 25 23 24 25 3 5 3 5 13 22 13 22 12 22 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.614 179.5524 179.2794 -0.5542 -0.3043 179.6925 179.7963 -0.2069 -179.9029 0.1005 -0.1388 179.8464 -179.9199 0.0555 0.062 -179.9233 -107.1457 72.8077 107.7324 -72.3142 -0.0907 -180.0664 179.9947 0.0189 -0.0532 179.9338 -180.0397 -0.0527 -179.8337 0.1715 -0.0039 180.0013 179.7973 -0.1522 -0.0442 -179.9938 -0.0399 180.0031 179.9569 -0.0001 0.0736 -179.9318 -179.6761 0.3186 -0.0954 179.9137 179.6515 -0.3395 -54.8413 64.3618 -175.3892 125.4119 -115.3849 4.8641 179.9623 -0.0635 -0.083 179.8912 0.0224 -179.9296 179.9718 0.0198 0.0478 179.9996 -179.9612</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.237643"
                                 y3="-1.244592"
                                 z3="0.044975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.879308"
                                 y3="0.862443"
                                 z3="0.091501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.328603"
                                 y3="1.000982"
                                 z3="-0.091588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.378948"
                                 y3="-2.600711"
                                 z3="-0.370603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.640113"
                                 y3="-0.932113"
                                 z3="-0.223264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.988022"
                                 y3="2.946796"
                                 z3="0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.576741"
                                 y3="-0.735636"
                                 z3="0.116001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.951657"
                                 y3="-0.502829"
                                 z3="-0.013015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.303172"
                                 y3="0.879343"
                                 z3="-0.412182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.958273"
                                 y3="0.484683"
                                 z3="-0.457116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.19529"
                                 y3="-1.183114"
                                 z3="-0.17348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.535315"
                                 y3="-1.572569"
                                 z3="0.7291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.260511"
                                 y3="0.050097"
                                 z3="0.194226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.868993"
                                 y3="-1.165923"
                                 z3="0.758682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.378579"
                                 y3="-0.378162"
                                 z3="-0.179704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.714237"
                                 y3="2.175553"
                                 z3="-1.032415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.074371"
                                 y3="1.559302"
                                 z3="0.014086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.142195"
                                 y3="-2.242611"
                                 z3="0.233388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.214638"
                                 y3="1.132531"
                                 z3="-0.925826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.248653"
                                 y3="-2.515506"
                                 z3="1.182874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.303201"
                                 y3="0.35273"
                                 z3="0.226367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.613852"
                                 y3="-1.8061"
                                 z3="1.231672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.940282"
                                 y3="2.948232"
                                 z3="-0.924141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.894637"
                                 y3="2.048712"
                                 z3="-2.110494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.635816"
                                 y3="2.578566"
                                 z3="-0.593152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.103406"
                                 y3="-3.1181"
                                 z3="0.459879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.818356"
                                 y3="-2.927167"
                                 z3="-1.154058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.441804"
                                 y3="-0.33657"
                                 z3="-0.361066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.737847"
                                 y3="-1.91393"
                                 z3="-0.443707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.121917"
                                 y3="3.372552"
                                 z3="0.29848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.832239"
                                 y3="3.477011"
                                 z3="0.163595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8878400 0.2632196 0.2095949</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="198">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.15909 0.83118 0.81414 0.76678 0.95355 0.98086 1.19099 0.13934 0.15946 0.50121 1.15962 0.83046 0.87119 0.73974 1.07074 0.94330 0.94966 0.22305 0.02018 0.34160 1.15966 0.83047 0.87528 0.72821 1.04748 0.96163 0.94462 0.19377 0.05565 0.33035 1.15936 0.83098 0.84184 0.78757 1.18974 0.92248 0.96342 0.54233 0.19370 0.18624 1.15907 0.83130 0.82329 0.73701 0.95855 1.00682 1.18996 0.19220 0.17916 0.53394 1.15912 0.83128 0.82804 0.73232 1.00115 0.94987 1.19283 0.15174 0.18768 0.53797 1.17440 0.81407 0.76839 0.29120 0.81392 0.92215 0.83688 -0.09380 -0.11719 0.07803 1.17440 0.81408 0.77223 0.26373 0.87858 0.87893 0.79254 0.03589 -0.02043 0.18972 1.17439 0.81398 0.75995 0.36359 0.92257 0.87759 0.79115 -0.24298 -0.07519 0.12631 1.17430 0.81395 0.74991 0.54995 0.93594 0.89812 0.81341 0.11227 0.20828 0.24069 1.17413 0.81421 0.73141 0.37848 0.89931 0.80442 0.93180 0.06648 0.04443 0.29018 1.17430 0.81411 0.74586 0.54416 0.91980 0.90041 0.82930 0.12200 0.21442 0.23700 1.17434 0.81407 0.74953 0.53862 0.93026 0.88950 0.81808 0.19815 0.12845 0.21251 1.17439 0.81412 0.75682 0.49321 0.92399 0.89684 0.80094 0.03353 0.08252 0.21197 1.17447 0.81406 0.77897 0.26707 0.88170 0.88185 0.76324 0.05275 -0.00149 0.18777 1.17416 0.81429 0.72466 0.72454 0.93290 0.89389 0.92255 0.24461 0.17395 0.22306 1.17446 0.81434 0.78263 0.24963 0.87649 0.85618 0.78069 0.29454 0.00144 0.19626 0.49941 0.22485 0.50888 0.20085 0.52122 0.24889 0.52086 0.24195 0.51980 0.25755 0.51230 0.25951 0.51025 0.25403 0.51350 0.26367 0.50639 0.21261 0.50386 0.21170 0.49551 0.18894 0.49009 0.17640 0.49641 0.19090 0.49631 0.18950</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1345 -1.7880 0.1191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7970</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.6759 -78.8037 -103.1479</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6913 -1.1710 -0.4990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4667 12.4055 -11.9387 -3.6913 -1.1710 -0.4990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.7918 16.3305 17.4613 14.2425 -3.1371 -0.9493 -0.9180 -5.1545 23.2419 18.4436</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4352.2745 -1209.6406 -244.9947 -4.0283 -85.3222 188.2752 98.4910 56.5529 80.2243 -1018.6875 -921.0417 -284.3836 13.8994 26.7367 29.4821</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="-0.237271"
                                 y3="-1.099306"
                                 z3="0.051244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.936218"
                                 y3="0.968601"
                                 z3="-0.308619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.393203"
                                 y3="0.942883"
                                 z3="-0.362221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.085791"
                                 y3="-2.561619"
                                 z3="0.234643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.597879"
                                 y3="-1.039055"
                                 z3="-0.066544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.179627"
                                 y3="2.914965"
                                 z3="-0.656013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.594857"
                                 y3="-0.708634"
                                 z3="0.025009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.939703"
                                 y3="-0.382713"
                                 z3="-0.091075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.410774"
                                 y3="0.944328"
                                 z3="-0.171403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.029197"
                                 y3="0.630188"
                                 z3="-0.160456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.154709"
                                 y3="-1.14259"
                                 z3="0.003587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.564556"
                                 y3="-1.738864"
                                 z3="0.200999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.365036"
                                 y3="-0.088099"
                                 z3="0.00603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.935326"
                                 y3="-1.423685"
                                 z3="0.190659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.368177"
                                 y3="-0.412969"
                                 z3="-0.141594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.853205"
                                 y3="2.384404"
                                 z3="-0.379079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.171736"
                                 y3="1.553908"
                                 z3="-0.433259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.030873"
                                 y3="-2.097274"
                                 z3="0.203761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.27123"
                                 y3="1.405238"
                                 z3="-0.293602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.237563"
                                 y3="-2.776768"
                                 z3="0.345131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.435077"
                                 y3="0.149539"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.673915"
                                 y3="-2.22188"
                                 z3="0.327865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.379948"
                                 y3="3.059564"
                                 z3="0.358079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.566847"
                                 y3="2.7492"
                                 z3="-1.383975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.947769"
                                 y3="2.489571"
                                 z3="-0.28231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.348277"
                                 y3="-2.911713"
                                 z3="1.159204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.317583"
                                 y3="-3.187143"
                                 z3="-0.540735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.433932"
                                 y3="-0.471445"
                                 z3="-0.178186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.662734"
                                 y3="-2.039419"
                                 z3="0.094519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.296187"
                                 y3="3.411545"
                                 z3="-0.717367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.069989"
                                 y3="3.393143"
                                 z3="-0.75443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.404749 0.000000 4.185909 2.457704 0.000000 2.751111 3.752213 3.787757 0.000000 4.836960 4.182947 2.338107 2.952881 0.000000 4.738774 2.335611 2.334136 5.549328 4.672225 0.000000 1.412923 3.054631 5.268606 4.126096 6.202221 5.276456 0.000000 1.385290 1.368717 2.801854 2.483393 3.716670 3.568087 2.558065 0.000000 3.781155 4.349225 6.806653 6.532133 8.251262 5.947339 2.463415 4.549082 0.000000 2.499392 2.988338 5.435155 5.222725 6.834715 4.814559 1.419681 3.137698 1.416884 0.000000 2.392846 2.457503 2.452933 1.439367 2.446369 4.110894 3.774655 1.436180 5.946465 4.546946 0.000000 2.418205 4.454829 6.557734 4.722688 7.201513 6.700736 1.425714 3.768857 2.838008 2.455538 4.760879 0.000000 4.250062 5.414695 7.835101 6.912578 9.013514 7.231135 2.838894 5.313802 1.417041 2.449449 6.604471 2.450463 0.000000 3.714871 5.450161 7.720989 6.127861 8.545741 7.545421 2.452862 4.992886 2.452290 2.824005 6.099388 1.406577 1.415107 0.000000 3.675255 2.801974 1.373913 2.530368 1.381949 3.571054 4.974624 2.429188 6.913561 5.497288 1.423351 6.088734 7.741442 7.380589 0.000000 5.039483 4.994801 7.388417 7.753159 9.123518 6.062446 3.851014 5.541828 1.520754 2.540094 6.977188 4.358721 2.554124 3.851348 7.747907 0.000000 3.616297 1.372816 1.367618 4.170257 3.569889 1.379187 4.417730 2.320667 5.621795 4.309933 2.731708 5.803197 6.754151 6.822870 2.320592 6.082153 0.000000 1.030438 3.255363 4.613804 2.167218 4.755864 5.545093 2.099123 1.992151 4.562436 3.400735 2.393378 2.558908 4.781302 3.962152 3.809159 5.919067 4.311428 0.000000 2.731433 2.250267 4.687794 5.223465 6.361805 3.784049 2.162107 2.850616 2.192036 1.092220 4.279814 3.435506 3.448402 3.915958 4.985286 2.762729 3.449003 3.748792 0.000000 2.627055 4.952582 6.785402 4.330113 7.064870 7.273904 2.189229 4.002099 3.935707 3.450563 4.698855 1.097699 3.445297 2.176487 6.103177 5.456416 6.229171 2.313261 4.339465 0.000000 5.345975 6.431129 8.871247 7.998060 10.103335 8.127819 3.935020 6.397608 2.181471 3.443362 7.698991 3.441864 1.096129 2.181902 8.822341 2.764149 7.747480 5.856208 4.358958 4.348172 0.000000 4.584812 6.485205 8.693121 6.768880 9.355256 8.621266 3.444159 5.922057 3.445238 3.920113 6.920992 2.167671 2.179909 1.096109 8.256379 4.731932 7.854860 4.646372 5.012033 2.498802 2.512090 0.000000 5.221758 4.842097 7.132654 7.841380 8.979126 5.653155 4.182918 5.541696 2.180717 2.827592 6.958174 4.869749 3.316945 4.520619 7.605613 1.105991 5.806411 6.150861 2.758292 5.947099 3.580522 5.437731 0.000000 5.287430 4.960294 7.262855 7.923196 9.096661 5.794770 4.222629 5.638214 2.179966 2.889909 7.057447 4.864098 3.258755 4.475289 7.722524 1.106749 5.938343 6.205829 2.874892 5.940802 3.487615 5.372860 1.779328 0.000000 5.931280 6.077445 8.483540 8.674832 10.179251 7.149852 4.643811 6.553542 2.182299 3.462689 7.982451 4.877803 2.658402 4.069682 8.809058 1.103854 7.182312 6.741756 3.833125 5.955940 2.406829 4.758684 1.786911 1.785502 0.000000 3.346260 4.382379 4.273700 1.022878 3.173329 6.105213 4.657066 3.153271 7.057353 5.783497 2.121960 5.140978 7.373682 6.529623 2.995996 8.299009 4.744352 2.690081 5.817864 4.659490 8.443696 7.104800 8.313273 8.573353 9.191524 0.000000 3.352131 4.385459 4.271526 1.022848 3.168421 6.104755 4.665861 3.156829 7.072449 5.797510 2.122029 5.146160 7.386503 6.537859 2.993175 8.315461 4.744511 2.693944 5.833576 4.658596 8.457506 7.111065 8.502416 8.401055 9.223730 1.722381 0.000000 5.710463 4.724423 2.489731 3.968539 1.016675 4.720867 7.035725 4.495948 8.957303 7.544017 3.352131 8.107153 9.808194 9.424744 2.066906 9.718392 3.848251 5.714306 6.963795 8.027466 10.888190 10.270768 9.509999 9.635377 10.796210 4.155092 4.149468 0.000000 4.989563 4.805999 3.273292 2.633052 1.015320 5.592409 6.397911 4.079225 8.611329 7.209282 2.665100 7.234320 9.236672 8.620616 2.092120 9.608107 4.404045 4.695235 6.872279 6.944104 10.332778 9.341347 9.526480 9.635497 10.630875 2.692798 2.687108 1.768518 0.000000 4.825975 2.502924 3.258512 6.099876 5.579658 1.015294 5.087744 3.862087 5.342352 4.370844 4.690094 6.501957 6.694794 7.181413 4.387661 5.261720 2.073191 5.740788 3.285799 7.204964 7.514319 8.274667 4.811103 4.952996 6.326634 6.679222 6.679605 5.699935 6.458003 0.000000 5.636415 3.260388 2.502413 6.116052 4.738355 1.015424 6.260423 4.385800 6.952475 5.829959 4.688838 7.681044 8.244813 8.553915 3.866649 7.006359 2.071906 6.377942 4.796906 8.212609 9.133786 9.626417 6.553673 6.697655 8.082313 6.628278 6.626608 4.566762 5.724533 1.774285 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8851334 0.2612981 0.2022455</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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7607 LenP2D= 24891.</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= 198 RedAO= T EigKep= 6.95D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31.</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">-754.802102810387</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-754.870171774695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068068964309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.087449846168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217278071473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.092370812192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004920966024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.125224469836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032853657643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127425939398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002201469562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127567808815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141869417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127591130979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023322164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127594375643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003244664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572504961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021870683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572825660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572762227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572913895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572918719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572918818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572918872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.127572918894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-755.127572919</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.517641815201e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.038572802000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392097338469e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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">5.29276569e-02 -7.03469434e-01 4.68697981e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528038 0.009838945 0.002204374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007739276 0.007706877 -0.001979729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124636 0.003196107 0.000433029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009702088 0.003172987 0.003309009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005974103 -0.004484201 -0.004697559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074375 -0.008137158 0.005838641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019025108 -0.015596926 0.000216132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648554 0.002699652 -0.000864769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563383 0.003167673 0.001031869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677618 0.006328334 -0.004303202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015029368 0.009429002 -0.002265386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211636 0.002070803 -0.001235829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083369 0.002052724 0.000361127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008356793 -0.008823580 0.004705731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609958 0.015124194 0.005771311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158086 0.010326591 -0.005179700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894790 -0.015222190 -0.003419077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947142 -0.000876340 -0.000958070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467774 -0.001691989 0.001732375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003825757 -0.006606577 0.003104692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006188227 0.002591681 0.000201928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763875 -0.002584436 0.001969820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003344929 0.001951015 -0.000115144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001082162 0.000713186 -0.004976545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004322943 0.000236408 0.001784007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003381438 -0.011739079 0.011387076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001773616 -0.006999520 -0.013000164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746401 0.009784998 0.001079401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004615024 -0.008724854 0.000899127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009347419 0.000016588 -0.000709415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008969132 0.001079084 -0.002325061</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019025108</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006168726</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">-755.141899120408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141934787828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035667419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885002213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049785615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141884891881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885365485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000473604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885452257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885471449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885471754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885471846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141885471861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-755.141885472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.514792383924e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.028925837013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.387593627576e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.514792383924D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5402.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T22:31:18.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.496597 -0.149552 -0.127112 -0.617655 -0.611301 -0.571984 0.511957 0.220335 0.488629 -0.496831 -0.134858 -0.501362 -0.453504 -0.188338 0.199600 -0.828616 -0.026672 0.275744 0.290269 0.229888 0.237189 0.222648 0.228190 0.235720 0.222827 0.281000 0.284444 0.315553 0.333510 0.312687 0.314194</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.15905 0.83118 0.81635 0.75890 0.96112 1.01301 1.16608 0.09872 0.19620 0.46263 1.15960 0.83046 0.87112 0.73871 1.05707 0.96199 0.95426 0.19724 0.04864 0.33047 1.15963 0.83049 0.87440 0.71931 1.05674 0.95077 0.95925 0.20695 0.04472 0.32934 1.15913 0.83134 0.81250 0.75765 1.23920 0.92641 0.95708 0.61285 0.20689 0.21398 1.15905 0.83136 0.81694 0.74013 0.96085 0.99180 1.20339 0.20623 0.17938 0.54761 1.15906 0.83136 0.82170 0.72276 0.99862 0.95815 1.19985 0.16756 0.19749 0.53601 1.17440 0.81407 0.76631 0.30257 0.82083 0.94820 0.80091 -0.08327 -0.18797 0.18978 1.17440 0.81404 0.77541 0.26471 0.88711 0.88337 0.78208 0.03437 -0.03085 0.18694 1.17443 0.81400 0.75771 0.39305 0.91968 0.89661 0.75137 -0.26923 -0.13971 0.20898 1.17431 0.81396 0.74563 0.58310 0.93749 0.91489 0.78591 0.07969 0.20778 0.24531 1.17413 0.81427 0.72918 0.37416 0.89823 0.79409 0.94327 0.02741 0.05234 0.27540 1.17433 0.81412 0.74498 0.55740 0.91506 0.90994 0.80575 0.12036 0.17327 0.27297 1.17438 0.81410 0.74886 0.55064 0.92607 0.90380 0.78759 0.19669 0.10249 0.26299 1.17442 0.81414 0.75613 0.50616 0.92112 0.92402 0.75907 0.02527 0.06328 0.24516 1.17445 0.81406 0.77783 0.25111 0.88273 0.88201 0.77384 0.05486 0.00153 0.18652 1.17420 0.81430 0.72328 0.73420 0.92481 0.88175 0.92209 0.24588 0.17045 0.22961 1.17443 0.81429 0.78375 0.22755 0.88714 0.85946 0.78267 0.29551 0.00325 0.18503 0.48197 0.18013 0.50633 0.18439 0.51637 0.26278 0.51695 0.25469 0.51691 0.26543 0.50881 0.26343 0.50820 0.26225 0.51184 0.26941 0.49414 0.20488 0.49417 0.20503 0.48831 0.18656 0.49365 0.20406 0.49065 0.18872 0.49048 0.18671</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.463249 -0.149567 -0.131595 -0.717016 -0.636736 -0.592570 0.454169 0.228415 0.493101 -0.488070 -0.082477 -0.488174 -0.467599 -0.188771 0.201067 -0.820576 -0.013082 0.337900 0.309270 0.220858 0.228361 0.217661 0.227762 0.229544 0.218747 0.300981 0.300794 0.325134 0.302287 0.320628 0.322805</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.16060069e+00 -8.45736687e-01 1.05046898e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9500 -2.1496 0.2670</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6598</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.2216 -75.0689 -105.0438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8055 0.8913 -4.3543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8898 13.0425 -16.9324 -10.8055 0.8913 -4.3543</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.1836 6.5340 39.8208 44.2550 -38.8213 15.4707 10.7204 -2.2029 5.4869 -3.5485</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4440.9970 -1247.4218 -171.1026 -100.6114 48.0978 100.8620 57.7977 66.5026 112.6221 -913.4493 -970.6777 -280.4245 -1.6380 -2.7940 9.9838</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">-755.1418855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.584E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.465E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8919934,9.6968066,-12.5887999,-8.0336345,0.6626652,-3.2373252</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1606007 -0.8457367 0.1050469</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="-0.23727128"
                        y3="-1.09930556"
                        z3="0.05124436">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000034646 -0.000029192 -0.000049263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033064 0.000017774 -0.000018348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011134 -0.000008717 -0.000009993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018855 0.000010309 -0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038891 -0.000023606 -0.000055161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004606 -0.000005432 0.000054640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022811 -0.000015116 0.000004525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024247 -0.000033164 0.000053305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018612 0.000029735 -0.000001646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005627 0.000001691 -0.000007844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023335 0.000108490 -0.000038720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000030074 0.000009692 0.000005171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006104 -0.000022867 0.000004550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028580 0.000005052 -0.000007926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009440 0.000007982 0.000055789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002937 -0.000004334 0.000005465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000049037 -0.000015147 -0.000012559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015743 0.000011932 0.000008633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001885 0.000000753 0.000008814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002296 -0.000008472 0.000000819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009447 0.000006801 0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002814 -0.000004699 -0.000000284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002146 0.000006171 0.000008119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000132 0.000004137 -0.000003318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009283 0.000002414 0.000004179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008066 -0.000030675 0.000057033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009324 -0.000041188 -0.000059212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017373 0.000013393 0.000004306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009970 -0.000009432 0.000016472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008956 0.000009253 -0.000015137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000012309 0.000006462 -0.000013645</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.93621824"
                        y3="0.96860106"
                        z3="-0.30861851"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.3932033"
                        y3="0.94288276"
                        z3="-0.362221"/>
                  <atom elementType="N"
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                        x3="2.08579074"
                        y3="-2.56161897"
                        z3="0.2346425"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.59787922"
                        y3="-1.03905475"
                        z3="-0.06654382"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.17962661"
                        y3="2.91496484"
                        z3="-0.65601306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59485725"
                        y3="-0.70863438"
                        z3="0.02500929"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.93970332"
                        y3="-0.3827132"
                        z3="-0.09107536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.41077408"
                        y3="0.94432788"
                        z3="-0.17140274"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02919695"
                        y3="0.63018799"
                        z3="-0.16045585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15470891"
                        y3="-1.14259026"
                        z3="0.00358717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5645556"
                        y3="-1.73886445"
                        z3="0.20099946"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.36503636"
                        y3="-0.08809915"
                        z3="0.0060301"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9353264"
                        y3="-1.42368474"
                        z3="0.19065907"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36817709"
                        y3="-0.41296942"
                        z3="-0.14159429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85320535"
                        y3="2.38440357"
                        z3="-0.37907899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.17173641"
                        y3="1.55390799"
                        z3="-0.43325914"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03087299"
                        y3="-2.09727362"
                        z3="0.20376088"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.27122961"
                        y3="1.40523803"
                        z3="-0.29360203"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.2375627"
                        y3="-2.77676811"
                        z3="0.3451311"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.43507741"
                        y3="0.14953883"
                        z3="-0.00016207"/>
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                        id="a22"
                        x3="-4.6739154"
                        y3="-2.22187975"
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                        id="a23"
                        x3="-3.37994781"
                        y3="3.05956403"
                        z3="0.35807884"/>
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                        x3="-3.56684684"
                        y3="2.74919967"
                        z3="-1.38397463"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.94776864"
                        y3="2.48957096"
                        z3="-0.28231025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.34827706"
                        y3="-2.91171286"
                        z3="1.15920414"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.31758321"
                        y3="-3.18714273"
                        z3="-0.54073473"/>
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                        id="a28"
                        x3="5.43393165"
                        y3="-0.47144453"
                        z3="-0.17818606"/>
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                        id="a29"
                        x3="4.66273399"
                        y3="-2.03941877"
                        z3="0.09451888"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.296187"
                        y3="3.41154499"
                        z3="-0.71736713"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.06998894"
                        y3="3.39314265"
                        z3="-0.75443033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
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                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241933</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N6)]</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="-0.23727"
                        y3="-1.09931"
                        z3="0.05124"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.93622"
                        y3="0.9686"
                        z3="-0.30862"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.3932"
                        y3="0.94288"
                        z3="-0.36222"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.08579"
                        y3="-2.56162"
                        z3="0.23464"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.59788"
                        y3="-1.03906"
                        z3="-0.06654"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.17963"
                        y3="2.91497"
                        z3="-0.65601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59486"
                        y3="-0.70863"
                        z3="0.02501"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9397"
                        y3="-0.38271"
                        z3="-0.09108"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.41077"
                        y3="0.94433"
                        z3="-0.1714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0292"
                        y3="0.63019"
                        z3="-0.16046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15471"
                        y3="-1.14259"
                        z3="0.00359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56456"
                        y3="-1.73886"
                        z3="0.2010"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.36504"
                        y3="-0.0881"
                        z3="0.00603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.93533"
                        y3="-1.42369"
                        z3="0.19066"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36818"
                        y3="-0.41297"
                        z3="-0.14159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85321"
                        y3="2.3844"
                        z3="-0.37908"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.17174"
                        y3="1.55391"
                        z3="-0.43326"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03087"
                        y3="-2.09727"
                        z3="0.20376"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.27123"
                        y3="1.40524"
                        z3="-0.2936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.23756"
                        y3="-2.77677"
                        z3="0.34513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.43508"
                        y3="0.14954"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.67392"
                        y3="-2.22188"
                        z3="0.32787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.37995"
                        y3="3.05956"
                        z3="0.35808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56685"
                        y3="2.7492"
                        z3="-1.38398"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.94777"
                        y3="2.48957"
                        z3="-0.28231"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.34828"
                        y3="-2.91171"
                        z3="1.1592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.31758"
                        y3="-3.18714"
                        z3="-0.54074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.43393"
                        y3="-0.47145"
                        z3="-0.17819"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.66273"
                        y3="-2.03942"
                        z3="0.09452"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.29619"
                        y3="3.41155"
                        z3="-0.71737"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.06999"
                        y3="3.39314"
                        z3="-0.75443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C11H14N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</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/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32607.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=000241933-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241933</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000248 0.000044 0.177608 0.031094</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.672579e-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">1134.7110916899</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-0.237271"
                                 y3="-1.099306"
                                 z3="0.051244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.936218"
                                 y3="0.968601"
                                 z3="-0.308619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.393203"
                                 y3="0.942883"
                                 z3="-0.362221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.085791"
                                 y3="-2.561619"
                                 z3="0.234643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.597879"
                                 y3="-1.039055"
                                 z3="-0.066544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.179627"
                                 y3="2.914965"
                                 z3="-0.656013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.594857"
                                 y3="-0.708634"
                                 z3="0.025009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.939703"
                                 y3="-0.382713"
                                 z3="-0.091075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.410774"
                                 y3="0.944328"
                                 z3="-0.171403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.029197"
                                 y3="0.630188"
                                 z3="-0.160456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.154709"
                                 y3="-1.14259"
                                 z3="0.003587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.564556"
                                 y3="-1.738864"
                                 z3="0.200999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.365036"
                                 y3="-0.088099"
                                 z3="0.00603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.935326"
                                 y3="-1.423685"
                                 z3="0.190659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.368177"
                                 y3="-0.412969"
                                 z3="-0.141594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.853205"
                                 y3="2.384404"
                                 z3="-0.379079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.171736"
                                 y3="1.553908"
                                 z3="-0.433259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.030873"
                                 y3="-2.097274"
                                 z3="0.203761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.27123"
                                 y3="1.405238"
                                 z3="-0.293602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.237563"
                                 y3="-2.776768"
                                 z3="0.345131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.435077"
                                 y3="0.149539"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.673915"
                                 y3="-2.22188"
                                 z3="0.327865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.379948"
                                 y3="3.059564"
                                 z3="0.358079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.566847"
                                 y3="2.7492"
                                 z3="-1.383975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.947769"
                                 y3="2.489571"
                                 z3="-0.28231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.348277"
                                 y3="-2.911713"
                                 z3="1.159204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.317583"
                                 y3="-3.187143"
                                 z3="-0.540735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.433932"
                                 y3="-0.471445"
                                 z3="-0.178186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.662734"
                                 y3="-2.039419"
                                 z3="0.094519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.296187"
                                 y3="3.411545"
                                 z3="-0.717367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.069989"
                                 y3="3.393143"
                                 z3="-0.75443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.404749 0.000000 4.185909 2.457704 0.000000 2.751111 3.752213 3.787758 0.000000 4.836960 4.182947 2.338108 2.952880 0.000000 4.738774 2.335612 2.334135 5.549328 4.672225 0.000000 1.412923 3.054630 5.268605 4.126096 6.202221 5.276456 0.000000 1.385290 1.368717 2.801854 2.483393 3.716670 3.568087 2.558065 0.000000 3.781155 4.349225 6.806652 6.532133 8.251262 5.947339 2.463415 4.549081 0.000000 2.499393 2.988338 5.435155 5.222725 6.834715 4.814559 1.419681 3.137698 1.416883 0.000000 2.392846 2.457503 2.452933 1.439368 2.446368 4.110894 3.774655 1.436180 5.946465 4.546946 0.000000 2.418205 4.454828 6.557734 4.722688 7.201513 6.700736 1.425715 3.768857 2.838008 2.455538 4.760880 0.000000 4.250062 5.414694 7.835101 6.912578 9.013514 7.231135 2.838893 5.313801 1.417041 2.449448 6.604471 2.450462 0.000000 3.714871 5.450161 7.720988 6.127861 8.545741 7.545422 2.452862 4.992885 2.452291 2.824005 6.099388 1.406576 1.415107 0.000000 3.675255 2.801974 1.373913 2.530369 1.381949 3.571053 4.974624 2.429188 6.913561 5.497288 1.423351 6.088735 7.741442 7.380589 0.000000 5.039483 4.994801 7.388416 7.753159 9.123517 6.062446 3.851014 5.541827 1.520754 2.540093 6.977188 4.358721 2.554124 3.851349 7.747906 0.000000 3.616297 1.372816 1.367618 4.170257 3.569889 1.379187 4.417729 2.320667 5.621795 4.309933 2.731707 5.803197 6.754151 6.822869 2.320591 6.082152 0.000000 1.030438 3.255363 4.613804 2.167219 4.755863 5.545093 2.099123 1.992151 4.562436 3.400735 2.393378 2.558909 4.781302 3.962152 3.809159 5.919068 4.311428 0.000000 2.731434 2.250268 4.687794 5.223465 6.361805 3.784050 2.162106 2.850616 2.192035 1.092220 4.279814 3.435506 3.448401 3.915957 4.985286 2.762728 3.449003 3.748793 0.000000 2.627055 4.952582 6.785402 4.330114 7.064870 7.273904 2.189230 4.002099 3.935707 3.450563 4.698856 1.097699 3.445297 2.176487 6.103177 5.456416 6.229170 2.313261 4.339465 0.000000 5.345975 6.431128 8.871246 7.998060 10.103335 8.127819 3.935020 6.397607 2.181471 3.443361 7.698991 3.441863 1.096129 2.181903 8.822341 2.764149 7.747479 5.856208 4.358957 4.348172 0.000000 4.584812 6.485204 8.693120 6.768880 9.355255 8.621266 3.444159 5.922056 3.445238 3.920113 6.920992 2.167670 2.179909 1.096109 8.256379 4.731933 7.854860 4.646371 5.012033 2.498802 2.512090 0.000000 5.221759 4.842097 7.132653 7.841380 8.979126 5.653155 4.182918 5.541696 2.180717 2.827592 6.958174 4.869748 3.316944 4.520619 7.605613 1.105991 5.806411 6.150861 2.758292 5.947099 3.580522 5.437731 0.000000 5.287431 4.960294 7.262855 7.923196 9.096662 5.794771 4.222629 5.638214 2.179966 2.889910 7.057447 4.864098 3.258755 4.475290 7.722524 1.106749 5.938343 6.205830 2.874892 5.940802 3.487615 5.372861 1.779328 0.000000 5.931280 6.077446 8.483540 8.674833 10.179251 7.149852 4.643811 6.553542 2.182299 3.462689 7.982451 4.877802 2.658402 4.069682 8.809058 1.103854 7.182312 6.741756 3.833125 5.955940 2.406829 4.758685 1.786912 1.785502 0.000000 3.346260 4.382380 4.273700 1.022877 3.173329 6.105214 4.657066 3.153271 7.057353 5.783498 2.121960 5.140978 7.373681 6.529623 2.995996 8.299009 4.744352 2.690081 5.817864 4.659491 8.443695 7.104799 8.313273 8.573353 9.191524 0.000000 3.352131 4.385460 4.271527 1.022848 3.168421 6.104756 4.665861 3.156830 7.072449 5.797510 2.122030 5.146160 7.386503 6.537858 2.993176 8.315461 4.744511 2.693944 5.833577 4.658596 8.457506 7.111065 8.502416 8.401056 9.223731 1.722381 0.000000 5.710463 4.724423 2.489732 3.968539 1.016676 4.720868 7.035725 4.495949 8.957303 7.544018 3.352131 8.107154 9.808194 9.424744 2.066906 9.718392 3.848252 5.714306 6.963796 8.027466 10.888189 10.270768 9.509999 9.635378 10.796211 4.155092 4.149468 0.000000 4.989563 4.805999 3.273293 2.633052 1.015320 5.592409 6.397911 4.079225 8.611329 7.209283 2.665100 7.234320 9.236672 8.620615 2.092120 9.608107 4.404046 4.695235 6.872280 6.944105 10.332777 9.341347 9.526480 9.635498 10.630876 2.692798 2.687108 1.768518 0.000000 4.825975 2.502924 3.258511 6.099876 5.579658 1.015294 5.087743 3.862087 5.342351 4.370844 4.690094 6.501957 6.694793 7.181413 4.387660 5.261720 2.073190 5.740788 3.285799 7.204964 7.514318 8.274666 4.811103 4.952996 6.326634 6.679222 6.679606 5.699935 6.458003 0.000000 5.636415 3.260388 2.502413 6.116053 4.738356 1.015423 6.260422 4.385801 6.952475 5.829959 4.688838 7.681044 8.244813 8.553915 3.866649 7.006358 2.071906 6.377943 4.796906 8.212609 9.133785 9.626417 6.553674 6.697655 8.082313 6.628278 6.626609 4.566763 5.724533 1.774285 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N6</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="0.222056"
                                 y3="-1.123104"
                                 z3="0.004686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.835988"
                                 y3="1.036374"
                                 z3="0.008185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.290912"
                                 y3="1.153049"
                                 z3="0.001762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.178132"
                                 y3="-2.467547"
                                 z3="-0.008899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.602846"
                                 y3="-0.782244"
                                 z3="-0.013046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.970632"
                                 y3="3.077843"
                                 z3="0.01647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.599297"
                                 y3="-0.807573"
                                 z3="0.004841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.913815"
                                 y3="-0.33012"
                                 z3="0.00343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.504049"
                                 y3="0.754499"
                                 z3="-0.011451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.107021"
                                 y3="0.518141"
                                 z3="-0.00903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.168895"
                                 y3="-1.02822"
                                 z3="-0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.510727"
                                 y3="-1.903852"
                                 z3="0.016279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.399968"
                                 y3="-0.343332"
                                 z3="-0.001494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.897038"
                                 y3="-1.665976"
                                 z3="0.012818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.34049"
                                 y3="-0.219955"
                                 z3="-0.004596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.02532"
                                 y3="2.183105"
                                 z3="-0.018928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.037578"
                                 y3="1.700305"
                                 z3="0.00838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.039013"
                                 y3="-2.119921"
                                 z3="0.00396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.392929"
                                 y3="1.344544"
                                 z3="-0.017631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.126833"
                                 y3="-2.932178"
                                 z3="0.026935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.481687"
                                 y3="-0.166216"
                                 z3="-0.004746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.59052"
                                 y3="-2.514786"
                                 z3="0.02051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.604421"
                                 y3="2.759115"
                                 z3="-0.864074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.743496"
                                 y3="2.715918"
                                 z3="0.909285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.125615"
                                 y3="2.212115"
                                 z3="-0.102619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.444671"
                                 y3="-2.943419"
                                 z3="-0.87422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.458786"
                                 y3="-2.950271"
                                 z3="0.84809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.406497"
                                 y3="-0.159529"
                                 z3="-0.012634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.722622"
                                 y3="-1.790462"
                                 z3="-0.018188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.061157"
                                 y3="3.529108"
                                 z3="0.022608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.833435"
                                 y3="3.613246"
                                 z3="0.016331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15789999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8851333 0.2612982 0.2022455</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= 8515 NPrTT= 43764 LenC2= 7607 LenP2D= 24891.</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= 198 RedAO= T EigKep= 6.95D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31.</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">-754.832324686394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-754.906516740669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074192054274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.112284218316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205767477647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.114816637923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002532419607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140066630100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025249992177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141814025184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001747395085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141872556146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058530962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141890576086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018019939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141859815808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030760277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141859422439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000393369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141860180310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000757871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141860203632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141860223973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141860224284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141860224424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.141860224409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-755.141860224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.514793034974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.028926130435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.387593875023e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523584 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=198023988.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 6.40D+02 1.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 1.11D+02 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 4.07D-01 5.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 2.04D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 3.37D-08 1.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 3.00D-12 1.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 8.10D-16 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 96 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 179.92 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">273.473 -0.018 193.161 0.216 -0.019 73.125</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.404 0.698 387.082 0.502 -0.217 111.423</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">PT1795S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T22:38:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.01645 -14.00940 -14.00146 -13.99972 -13.97222 -13.97189 -9.98894 -9.97379 -9.96992 -9.93644 -9.92085 -9.89896 -9.89192 -9.88974 -9.88214 -9.87845 -9.87498 -0.91038 -0.86827 -0.85229 -0.80987 -0.79898 -0.77464 -0.75378 -0.68771 -0.67028 -0.64576 -0.60852 -0.58160 -0.57752 -0.53657 -0.52766 -0.50219 -0.49128 -0.47007 -0.46326 -0.45327 -0.44582 -0.42578 -0.41427 -0.40324 -0.39621 -0.38205 -0.38161 -0.36301 -0.35919 -0.34864 -0.33892 -0.32299 -0.30987 -0.30006 -0.29005 -0.28399 -0.24379 -0.23662 -0.22713 -0.20187 -0.20158 -0.18270 -0.17861 -0.16088</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.03252 -0.02094 -0.01119 0.01253 0.03839 0.07895 0.08496 0.09633 0.10080 0.10845 0.11215 0.11754 0.12035 0.13178 0.14540 0.15049 0.15451 0.16665 0.17317 0.18593 0.19065 0.19286 0.19496 0.21105 0.21433 0.23007 0.24021 0.25361 0.25722 0.26035 0.26459 0.26727 0.27699 0.29249 0.29682 0.30183 0.30765 0.32296 0.33606 0.33659 0.34251 0.35496 0.36548 0.37630 0.37847 0.37953 0.38354 0.38567 0.39060 0.39873 0.40471 0.41361 0.42960 0.43004 0.43104 0.43349 0.44375 0.44903 0.45354 0.46597 0.47707 0.49456 0.49939 0.51508 0.52202 0.54565 0.56668 0.56682 0.57014 0.57070 0.58984 0.60332 0.62709 0.63477 0.64704 0.66583 0.67277 0.67826 0.70059 0.71353 0.73388 0.74763 0.76398 0.79223 0.80379 0.80779 0.87731 0.88268 0.89090 0.90251 0.91257 0.92006 0.92687 0.93766 0.95543 0.95797 0.96828 0.98962 1.00454 1.01923 1.05771 1.07817 1.08108 1.10145 1.10507 1.14459 1.17213 1.18531 1.21319 1.23960 1.26257 1.30275 1.32081 1.38997 1.39761 1.43890 1.46896 1.49889 1.54526 1.60751 22.31020 22.37679 22.47894 22.57269 22.57877 22.60461 22.64367 22.67913 22.72294 22.72939 22.80633 31.46398 31.48131 31.50096 31.53247 31.57839 31.59811</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.463267 -0.149833 -0.131792 -0.716895 -0.636799 -0.592737 0.454271 0.228419 0.493116 -0.487886 -0.082604 -0.488322 -0.467642 -0.188742 0.201314 -0.820721 -0.012750 0.337913 0.309250 0.220914 0.228345 0.217633 0.227810 0.229582 0.218784 0.300981 0.300797 0.325142 0.302309 0.320618 0.322792</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.125354 -0.149833 -0.131792 -0.115117 -0.009349 0.050673 0.454271 0.228419 0.493116 -0.178635 -0.082604 -0.267409 -0.239297 0.028891 0.201314 -0.144546 -0.012750</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20553832e+00 -7.87357283e-01 -2.20099147e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73472884e+02 -1.75064759e-02 1.93160925e+02 2.16203525e-01 -1.86038812e-02 7.31253158e+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">-8.3684 -7.0934 -0.0004 -0.0002 0.0003 0.2506 29.8002 38.7751 51.7126</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">29.7868 38.6752 51.6895 82.2742 112.2002 185.4998 194.2719 207.1404 212.1114 254.4088 259.9588 289.6107 298.2120 310.2836 344.6852 369.5190 407.5695 419.9891 444.1898 465.1211 486.6393 513.9020 517.1378 522.1676 528.4476 563.1165 572.2210 614.1296 657.8783 697.9612 703.3492 715.1125 741.9408 763.3663 777.3841 780.9132 821.3181 878.1361 917.6283 938.1578 941.0754 965.3318 981.5539 997.6859 1027.3126 1049.4852 1095.3747 1116.4132 1118.6916 1120.3045 1180.2654 1188.1646 1221.0024 1272.9868 1302.4964 1328.4460 1380.8329 1392.2207 1406.9585 1419.3813 1451.0025 1468.3617 1470.4041 1477.1097 1483.7274 1522.2514 1549.2576 1575.7002 1594.4717 1599.9148 1613.4238 1622.3307 1626.0637 2974.3304 3053.2317 3081.2334 3110.2959 3126.5218 3150.9151 3170.8221 3407.6654 3466.5341 3557.0909 3568.4198 3582.5442 3713.0106 3729.0345</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">2.9311 1.1691 4.5455 4.6322 4.3321 5.0472 4.6346 3.2061 4.5338 5.1309 2.7765 3.2617 2.5633 1.7533 3.2133 3.1372 1.1833 1.1794 2.8779 1.1269 5.8022 1.0449 4.9878 1.0726 4.5935 7.7692 3.5919 5.3402 6.6445 3.2189 2.9917 4.9831 6.2404 4.0195 7.7907 1.9074 1.2536 1.3520 2.7351 1.3419 2.2367 1.3374 4.5287 2.1054 2.3893 1.5678 1.8947 1.2989 2.1082 2.1309 1.0782 2.0860 4.0788 2.5987 1.4391 5.8592 5.6532 1.2562 3.5660 4.6788 2.3442 2.4493 1.0864 2.7397 1.3425 3.7007 4.1160 2.5299 1.5559 3.3406 1.9149 3.0726 1.4870 1.0369 1.0974 1.0989 1.0868 1.0903 1.0990 1.0927 1.0742 1.0429 1.0439 1.0439 1.1015 1.1048 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0015 0.0010 0.0072 0.0185 0.0321 0.1023 0.1031 0.0811 0.1202 0.1957 0.1105 0.1612 0.1343 0.0995 0.2249 0.2524 0.1158 0.1226 0.3345 0.1436 0.8096 0.1626 0.7859 0.1723 0.7558 1.4515 0.6929 1.1867 1.6943 0.9239 0.8720 1.5014 2.0240 1.3800 2.7739 0.6853 0.4982 0.6142 1.3569 0.6958 1.1671 0.7343 2.5707 1.2347 1.4857 1.0174 1.3394 0.9538 1.5545 1.5757 0.8849 1.7351 3.5828 2.4812 1.4384 6.0922 6.3508 1.4346 4.1591 5.5537 2.9079 3.1114 1.3840 3.5220 1.7413 5.0525 5.8207 3.7009 2.3305 5.0381 2.9369 4.7647 2.3165 5.4047 6.0275 6.1467 6.1944 6.2794 6.4286 6.4727 7.3496 7.3840 7.7819 7.8316 8.3295 8.9739 9.0606</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.1271 0.0693 0.8946 0.3959 7.2101 5.6426 5.9462 0.2074 11.4565 0.6296 2.1055 15.7128 21.8863 68.7050 3.3397 1.0237 54.0854 420.4099 9.2657 167.0307 4.5852 0.0289 9.4244 28.0132 23.6147 0.2418 0.1073 0.7813 3.6478 12.7226 11.7559 1.7045 7.4630 22.3408 0.2054 2.6025 148.9377 6.9628 1.2150 18.8171 15.7515 0.2446 3.4288 4.7425 19.2106 17.9433 6.2034 2.4191 2.3136 8.2530 4.9643 12.0382 3.0315 16.4243 4.1966 24.8416 1.9461 22.2480 55.2153 55.4622 201.3166 197.2706 19.4736 43.4175 88.0133 206.8070 1253.5148 32.8801 532.8872 359.0330 106.2461 19.7702 185.8952 38.2900 23.3373 25.9339 8.6981 23.0105 35.3114 12.8225 79.7226 1.3034 85.0750 85.4631 8.9450 37.6550 40.7046</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        id="a15"
                        x3="3.368177"
                        y3="-0.412969"
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                        id="a16"
                        x3="-3.853205"
                        y3="2.384404"
                        z3="-0.379079"/>
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                        id="a17"
                        x3="2.171736"
                        y3="1.553908"
                        z3="-0.433259"/>
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                        x3="-1.27123"
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               <bondArray>
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                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
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                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
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                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15789999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5,15H,12-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,12,10,9,7,11,15,8,17,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:31NN2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;;s7s9;s4s8;s7;s9;s12s13;s3s5s11;s9;s2s3s6;s1;s10;s12;s13;s14;s16;s16;s16;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
