<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234004</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-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="4.88837"
                        y3="-1.4058"
                        z3="-0.29866"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4028"
                        y3="-0.74845"
                        z3="0.88255"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34911"
                        y3="-0.26667"
                        z3="0.05005"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30031"
                        y3="-1.84469"
                        z3="-0.24359"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1124"
                        y3="1.7492"
                        z3="0.33433"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.48202"
                        y3="1.18423"
                        z3="0.16811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.69941"
                        y3="0.32123"
                        z3="0.21201"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33459"
                        y3="0.64506"
                        z3="-1.14782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.82009"
                        y3="0.97132"
                        z3="-0.9583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.52607"
                        y3="-0.16846"
                        z3="-0.21434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.80835"
                        y3="-0.47632"
                        z3="1.09913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86718"
                        y3="0.41855"
                        z3="0.13276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.02025"
                        y3="-1.64222"
                        z3="-0.1690"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.90258"
                        y3="-0.58861"
                        z3="-0.06343"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22836"
                        y3="-0.11575"
                        z3="-0.03236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42835"
                        y3="2.06683"
                        z3="0.34433"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.64516"
                        y3="1.20892"
                        z3="0.89135"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.22198"
                        y3="-0.2117"
                        z3="-1.84259"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.80155"
                        y3="1.49245"
                        z3="-1.62246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.29643"
                        y3="1.13556"
                        z3="-1.94451"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9373"
                        y3="1.92379"
                        z3="-0.4049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.58377"
                        y3="0.09073"
                        z3="-0.01878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.54645"
                        y3="-1.07552"
                        z3="-0.85177"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.89262"
                        y3="0.34771"
                        z3="1.82919"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.14154"
                        y3="-1.42533"
                        z3="1.56002"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.79987"
                        y3="-2.39536"
                        z3="-0.24219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.70297"
                        y3="3.12241"
                        z3="0.50576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C10H11IN4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0376699999999</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/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/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-16489.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=000234004.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">000234004</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">127 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">126.9004000 15.9949146 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 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="27">5 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">15 7 11 7 12 13 13 14 12 16 15 16 8 17 9 18 19 10 20 21 11 22 23 24 25 14 26 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.1192 1.4452 1.4479 1.4816 1.3985 1.4312 1.3381 1.4046 1.368 1.3538 1.3396 1.3857 1.5354 1.1191 1.5327 1.1088 1.1079 1.5333 1.1075 1.1078 1.5281 1.1064 1.1088 1.1041 1.1064 1.4577 1.0865 1.4079 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 7 12 13 12 15 2 2 2 3 3 8 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 2 2 2 10 10 24 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 12 13 13 14 16 16 3 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 14 14 4 26 26 12 15 15 6 14 14 6 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">113.7502 126.2821 127.4106 106.2683 106.3022 113.8005 119.5469 101.5721 111.4496 109.2108 111.34 109.6892 112.9775 109.6543 110.4852 109.9806 109.9015 110.8835 105.8837 110.3666 109.7758 110.3254 110.1374 110.3665 105.7739 110.5214 110.5968 109.7317 110.1375 109.7521 106.0021 111.4216 108.2551 101.1529 112.4661 112.9192 109.9827 129.8827 105.7394 124.3729 112.3795 120.7763 126.8372 109.3034 134.986 115.7106 117.4671 122.0327 120.5001 126.0683 117.8925 116.0392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 11 11 7 7 7 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 2 2 2 3 3 3 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 3 3 5 5 4 4 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 8 17 10 24 25 2 8 17 2 8 17 5 14 5 14 4 26 4 26 3 26 12 15 3 14 6 27 1 14 5 27 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 2 24 25 2 24 25 2 24 25 4 15 4 15 1 6 1 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-176.2917 -57.636 67.8888 56.8115 -67.3591 177.0588 -144.1131 97.1528 -28.6454 33.2972 -85.4369 148.7648 -2.1183 178.6883 -179.9757 0.8309 -178.6492 0.4532 -0.8237 178.2787 0.4276 -178.6088 0.121 -179.918 -179.37 -0.3106 0.2853 -179.7703 179.8551 -0.0697 -0.1057 179.949 55.6525 -65.6323 177.8352 168.2897 47.0048 -69.5277 -67.7549 170.9602 54.4277 -54.4683 -176.0504 67.7666 67.1675 -54.4146 -170.5977 -176.1108 62.3071 -53.876 54.1806 176.4143 -66.9919 175.5482 -62.2181 54.3757 -68.0301 54.2036 170.7974 -54.3728 67.3875 -167.419 -176.8755 -55.1152 70.0782 66.7876 -171.4521 -46.2587 -0.6162 179.4144 -179.8663 0.1642 0.1595 -179.9191 -179.8812 0.0401</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6903 NPrTT= 35070 LenC2= 6391 LenP2D= 21680.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 183 RedAO= T EigKep= 1.57D-03 NBF= 183</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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 6 out of a maximum of 162</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="75">0.00566 0.00586 0.00611 0.00914 0.01145 0.01637 0.01675 0.01730 0.01931 0.02043 0.02108 0.02177 0.02224 0.02582 0.02870 0.04044 0.04501 0.04625 0.04739 0.04982 0.05171 0.05423 0.05743 0.06182 0.07462 0.07770 0.07875 0.07943 0.08540 0.09171 0.11378 0.11867 0.12291 0.13578 0.14263 0.15068 0.16001 0.17026 0.19786 0.21462 0.22731 0.23643 0.24301 0.24542 0.24996 0.25102 0.25416 0.27637 0.28350 0.28889 0.29421 0.31686 0.32623 0.32732 0.32797 0.32808 0.32849 0.32932 0.32985 0.33017 0.33264 0.33443 0.34381 0.35221 0.36740 0.37868 0.39782 0.41958 0.42993 0.45313 0.46477 0.49781 0.51824 0.54724 0.55898</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.61393905D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00227011 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">4.06489 2.76745 2.80107 2.77692 2.63284 2.65366 2.54440 2.65139 2.56350 2.57708 2.54440 2.59892 2.91735 2.10112 2.92508 2.09164 2.08892 2.92391 2.08735 2.09657 2.90887 2.09135 2.09126 2.10166 2.08155 2.72530 2.05257 2.67102 2.06449 1.94019 2.19281 2.23189 1.85822 1.82173 1.96575 2.08026 1.83566 1.94526 1.93052 1.96370 1.86858 1.91748 1.91374 1.89629 1.90337 1.92316 1.94052 1.88597 1.92530 1.91874 1.91109 1.93234 1.91191 1.86340 1.92172 1.93474 1.91734 1.90525 1.90605 1.87803 1.94580 1.89974 1.82194 1.92699 1.96311 1.90260 2.23948 1.83793 2.20576 1.97970 2.11832 2.18466 1.92718 2.35465 2.00136 2.07462 2.10230 2.10627 2.20695 2.04529 2.03095 3.10479 -1.04564 1.09303 1.03322 -1.09658 -3.12624 -2.54748 1.61494 -0.49330 0.62201 -1.49876 2.67619 0.02200 -3.11475 3.14064 0.00388 3.11710 -0.05725 -0.00085 3.10798 -0.00266 -3.11004 0.00514 -3.13745 3.14155 -0.00584 0.00814 -3.13458 3.13642 -0.00322 -0.00399 3.13872 1.00413 -1.09868 3.13267 3.06122 0.95841 -1.09342 -1.14203 3.03835 0.98652 -0.94903 -3.08489 1.15634 1.13738 -0.99848 -3.04043 -3.05521 1.09212 -0.94984 0.94184 3.05189 -1.15800 3.06968 -1.10346 0.96984 -1.16304 0.94700 3.02031 -0.97843 1.13556 -3.01813 -3.10608 -0.99208 1.13741 1.12819 -3.04100 -0.91150 -0.00573 3.13664 3.14058 -0.00024 0.00802 -3.13555 -3.13460 0.00501</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">0.00002 0.00005 0.00006 0.00008 -0.00005 0.00000 -0.00007 -0.00012 -0.00005 0.00000 -0.00005 -0.00008 -0.00007 -0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00001 0.00005 0.00005 -0.00006 -0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00005 0.00000 0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00008 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">0.00008 -0.00002 -0.00006 0.00003 -0.00011 0.00011 -0.00010 -0.00001 0.00001 -0.00007 0.00003 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00020 0.00004 -0.00005 0.00001 0.00004 0.00003 -0.00005 -0.00006 0.00007 0.00006 -0.00003 -0.00013 0.00008 0.00006 0.00000 0.00001 0.00003 -0.00003 -0.00008 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00004 -0.00004 0.00000 0.00005 0.00003 -0.00007 0.00007 0.00008 -0.00001 -0.00001 -0.00006 -0.00006 0.00005 0.00001 -0.00006 -0.00004 -0.00009 0.00013 -0.00001 -0.00004 0.00005 -0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00007 0.00038 0.00034 0.00053 -0.00034 -0.00042 -0.00038 0.00011 0.00009 0.00009 -0.00022 -0.00024 -0.00024 -0.00034 -0.00038 -0.00007 -0.00011 0.00042 0.00029 0.00014 0.00001 -0.00010 0.00004 0.00003 0.00004 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00005 -0.00023 -0.00030 -0.00022 -0.00028 -0.00036 -0.00027 -0.00041 -0.00048 -0.00040 0.00004 0.00004 0.00008 0.00010 0.00009 0.00014 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00011 -0.00005 0.00001 -0.00011 -0.00008 -0.00003 -0.00014 0.00022 0.00035 0.00023 0.00022 0.00036 0.00023 0.00026 0.00039 0.00027 0.00006 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">0.00011 0.00017 0.00022 0.00017 0.00006 -0.00010 -0.00006 -0.00029 -0.00012 0.00005 -0.00016 -0.00025 -0.00018 -0.00010 -0.00004 0.00003 0.00004 -0.00018 0.00012 0.00002 -0.00023 0.00002 0.00014 -0.00009 -0.00001 0.00013 -0.00002 0.00011 -0.00004 0.00027 -0.00009 0.00017 -0.00009 0.00002 0.00002 0.00032 0.00015 -0.00038 -0.00010 0.00002 -0.00016 0.00046 0.00024 -0.00010 0.00037 0.00018 -0.00027 -0.00043 0.00034 -0.00001 0.00002 -0.00018 0.00014 -0.00033 0.00014 -0.00026 0.00004 0.00079 -0.00022 -0.00051 -0.00047 0.00011 -0.00005 0.00039 0.00002 -0.00001 0.00007 -0.00004 -0.00003 0.00010 0.00021 -0.00026 0.00003 -0.00007 0.00004 -0.00018 0.00041 -0.00024 -0.00011 -0.00001 0.00013 -0.00029 -0.00039 -0.00013 0.00063 0.00037 0.00037 0.00205 0.00241 0.00193 0.00296 0.00332 0.00284 0.00129 -0.00012 0.00055 -0.00086 -0.00171 -0.00012 -0.00094 0.00065 0.00232 0.00066 -0.00283 -0.00129 -0.00180 -0.00011 0.00076 -0.00073 -0.00072 0.00054 -0.00101 0.00047 -0.00050 -0.00080 -0.00044 -0.00055 -0.00086 -0.00049 -0.00043 -0.00074 -0.00037 0.00061 0.00062 0.00101 0.00074 0.00075 0.00115 0.00015 0.00016 0.00055 -0.00039 0.00053 -0.00024 -0.00030 0.00062 -0.00015 -0.00072 0.00019 -0.00057 0.00002 0.00011 0.00039 -0.00025 -0.00017 0.00011 0.00003 0.00012 0.00040 0.00233 0.00113 0.00095 -0.00025 -0.00028 -0.00157 0.00131 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">0.00019 0.00015 0.00016 0.00020 -0.00005 0.00002 -0.00017 -0.00031 -0.00011 -0.00001 -0.00013 -0.00022 -0.00022 -0.00013 -0.00006 0.00004 0.00005 -0.00019 0.00013 0.00003 -0.00021 0.00002 0.00016 -0.00007 -0.00001 0.00011 -0.00002 0.00011 -0.00006 0.00047 -0.00005 0.00012 -0.00008 0.00005 0.00005 0.00027 0.00009 -0.00031 -0.00004 -0.00001 -0.00029 0.00054 0.00031 -0.00010 0.00038 0.00021 -0.00029 -0.00051 0.00037 -0.00002 0.00002 -0.00019 0.00016 -0.00037 0.00018 -0.00031 0.00004 0.00084 -0.00019 -0.00058 -0.00041 0.00018 -0.00007 0.00039 -0.00003 -0.00008 0.00012 -0.00003 -0.00009 0.00005 0.00012 -0.00013 0.00002 -0.00011 0.00009 -0.00021 0.00045 -0.00025 -0.00008 0.00002 0.00006 0.00009 -0.00004 0.00040 0.00029 -0.00005 -0.00001 0.00216 0.00250 0.00202 0.00274 0.00307 0.00260 0.00095 -0.00050 0.00048 -0.00097 -0.00128 0.00017 -0.00080 0.00066 0.00222 0.00070 -0.00280 -0.00125 -0.00183 -0.00009 0.00074 -0.00070 -0.00072 0.00056 -0.00100 0.00042 -0.00073 -0.00111 -0.00065 -0.00084 -0.00122 -0.00076 -0.00084 -0.00122 -0.00077 0.00065 0.00065 0.00109 0.00084 0.00085 0.00129 0.00015 0.00016 0.00060 -0.00044 0.00053 -0.00035 -0.00034 0.00063 -0.00025 -0.00080 0.00016 -0.00072 0.00024 0.00046 0.00062 -0.00004 0.00019 0.00034 0.00029 0.00051 0.00067 0.00238 0.00117 0.00097 -0.00024 -0.00030 -0.00161 0.00130 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">4.06507 2.76761 2.80123 2.77712 2.63280 2.65367 2.54424 2.65108 2.56339 2.57707 2.54427 2.59871 2.91713 2.10099 2.92502 2.09168 2.08897 2.92373 2.08748 2.09660 2.90866 2.09138 2.09141 2.10159 2.08154 2.72540 2.05255 2.67113 2.06443 1.94066 2.19276 2.23201 1.85814 1.82178 1.96580 2.08053 1.83575 1.94494 1.93048 1.96369 1.86829 1.91802 1.91405 1.89619 1.90376 1.92337 1.94023 1.88546 1.92567 1.91872 1.91112 1.93215 1.91207 1.86303 1.92190 1.93443 1.91738 1.90608 1.90587 1.87745 1.94540 1.89992 1.82187 1.92738 1.96308 1.90252 2.23961 1.83790 2.20567 1.97975 2.11844 2.18453 1.92720 2.35454 2.00145 2.07442 2.10275 2.10602 2.20686 2.04532 2.03101 3.10488 -1.04569 1.09343 1.03352 -1.09663 -3.12625 -2.54531 1.61743 -0.49128 0.62475 -1.49569 2.67879 0.02295 -3.11525 3.14112 0.00291 3.11582 -0.05708 -0.00165 3.10864 -0.00044 -3.10934 0.00234 -3.13870 3.13972 -0.00593 0.00888 -3.13528 3.13570 -0.00266 -0.00499 3.13915 1.00340 -1.09979 3.13202 3.06038 0.95720 -1.09418 -1.14287 3.03713 0.98575 -0.94839 -3.08424 1.15743 1.13822 -0.99763 -3.03914 -3.05506 1.09228 -0.94924 0.94140 3.05242 -1.15835 3.06934 -1.10283 0.96959 -1.16385 0.94717 3.01959 -0.97819 1.13602 -3.01751 -3.10611 -0.99189 1.13776 1.12848 -3.04049 -0.91084 -0.00335 3.13781 3.14154 -0.00048 0.00772 -3.13716 -3.13330 0.00501</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">0.000120 0.000028 0.008925 0.002270</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">-8.286775e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">15 7 11 7 12 13 13 14 12 16 15 16 8 17 9 18 19 10 20 21 11 22 23 24 25 14 26 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.151 1.4645 1.4823 1.4695 1.3932 1.4043 1.3464 1.4031 1.3565 1.3637 1.3464 1.3753 1.5438 1.1119 1.5479 1.1069 1.1054 1.5473 1.1046 1.1095 1.5393 1.1067 1.1066 1.1122 1.1015 1.4422 1.0862 1.4134 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 7 12 13 12 15 2 2 2 3 3 8 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 2 2 2 10 10 24 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 12 13 13 14 16 16 3 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 14 14 4 26 26 12 15 15 6 14 14 6 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">111.1646 125.6386 127.8782 106.4683 104.3773 112.6291 119.1903 105.1757 111.4551 110.6109 112.5118 107.062 109.8633 109.6495 108.6495 109.0553 110.1888 111.1836 108.058 110.3116 109.9357 109.4975 110.7151 109.5446 106.7649 110.1064 110.8523 109.8553 109.1625 109.2088 107.6031 111.4862 108.8471 104.3896 110.4083 112.478 109.0107 128.313 105.3056 126.3808 113.4283 121.3707 125.1715 110.4195 134.9112 114.6692 118.8671 120.4526 120.6801 126.4487 117.1866 116.3647</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 11 7 7 7 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 2 2 2 3 3 3 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 3 3 5 5 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 8 17 10 24 25 2 8 17 2 8 17 5 14 5 14 4 26 4 26 3 26 12 15 3 14 6 27 1 14 5 27 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 2 24 25 2 24 25 2 24 25 4 15 4 15 1 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">177.8913 -59.911 62.6262 59.1993 -62.8295 -179.1201 -145.9598 92.529 -28.264 35.6383 -85.8729 153.3342 1.2608 -178.4621 179.9454 0.2226 178.5969 -3.2801 -0.0488 178.0742 -0.1526 -178.192 0.2946 -179.7625 179.9975 -0.3346 0.4666 -179.5981 179.7035 -0.1847 -0.2286 179.8356 57.5322 -62.9498 179.4888 175.395 54.9129 -62.6484 -65.4334 174.0846 56.5232 -54.3756 -176.7513 66.2534 65.1669 -57.2087 -174.204 -175.0507 62.5737 -54.4216 53.9634 174.8602 -66.3482 175.8796 -63.2236 55.568 -66.6375 54.2593 173.0509 -56.0602 65.0628 -172.9261 -177.965 -56.842 65.169 64.6408 -174.2363 -52.2252 -0.3283 179.7162 179.9418 -0.0137 0.4596 -179.654 -179.5994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="I"
                                 id="a1"
                                 x3="4.888372"
                                 y3="-1.405804"
                                 z3="-0.298664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.402798"
                                 y3="-0.748452"
                                 z3="0.882553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.349112"
                                 y3="-0.266668"
                                 z3="0.050051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.30031"
                                 y3="-1.844691"
                                 z3="-0.243586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.112395"
                                 y3="1.749197"
                                 z3="0.334326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.482019"
                                 y3="1.184233"
                                 z3="0.168113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.699407"
                                 y3="0.321226"
                                 z3="0.212012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.334591"
                                 y3="0.645059"
                                 z3="-1.147819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.820085"
                                 y3="0.971321"
                                 z3="-0.958301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.526073"
                                 y3="-0.168457"
                                 z3="-0.214335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.808354"
                                 y3="-0.476317"
                                 z3="1.099131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.867182"
                                 y3="0.418554"
                                 z3="0.132758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.020251"
                                 y3="-1.642223"
                                 z3="-0.168998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.902575"
                                 y3="-0.58861"
                                 z3="-0.063425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.228359"
                                 y3="-0.115746"
                                 z3="-0.032358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.428346"
                                 y3="2.066829"
                                 z3="0.344327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.645157"
                                 y3="1.208924"
                                 z3="0.891351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.221978"
                                 y3="-0.211698"
                                 z3="-1.842593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.801553"
                                 y3="1.492448"
                                 z3="-1.622462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.296432"
                                 y3="1.135556"
                                 z3="-1.944508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.937298"
                                 y3="1.923785"
                                 z3="-0.404903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.583767"
                                 y3="0.090727"
                                 z3="-0.01878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.546448"
                                 y3="-1.07552"
                                 z3="-0.851772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.892618"
                                 y3="0.347707"
                                 z3="1.829193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.141537"
                                 y3="-1.425331"
                                 z3="1.56002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.79987"
                                 y3="-2.395362"
                                 z3="-0.242189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.702973"
                                 y3="3.122412"
                                 z3="0.505757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0376699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="183">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="183">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="183">1.03781 0.96410 0.83774 0.95410 1.03897 0.49603 0.64235 0.82256 0.02491 0.02653 0.02522 1.13233 0.85937 0.94167 0.91300 1.01486 1.13707 1.28485 0.20505 0.35117 0.42439 1.15926 0.83093 0.83182 0.72428 0.97150 0.97839 1.12041 0.10170 0.08054 0.41023 1.15982 0.83024 0.89062 0.77707 0.95396 1.07083 0.87925 -0.02938 0.22293 0.28871 1.15974 0.83035 0.88733 0.72957 1.05064 1.01434 0.86759 0.07569 0.10106 0.29111 1.15973 0.83036 0.88750 0.73184 1.12983 0.94664 0.85857 0.22927 -0.09474 0.27570 1.17448 0.81409 0.75500 0.55524 0.74941 0.85084 0.91877 -0.00703 0.06389 0.11351 1.17426 0.81423 0.72650 0.61158 0.88100 0.93448 0.86384 0.09193 0.21806 0.10217 1.17426 0.81427 0.72182 0.62322 0.86040 0.89237 0.91773 0.07977 0.12596 0.21468 1.17425 0.81429 0.72527 0.60524 0.90518 0.89796 0.87458 0.15787 0.13799 0.08650 1.17439 0.81416 0.74852 0.60300 0.70560 0.96981 0.92157 0.04823 0.21675 0.11380 1.17431 0.81412 0.76908 0.27357 0.85232 0.89619 0.82999 0.03985 0.03486 0.20708 1.17449 0.81413 0.78660 0.44255 0.91831 0.83215 0.79049 0.10145 0.11873 0.19911 1.17430 0.81398 0.76183 0.35264 0.91833 0.85245 0.84130 -0.23349 0.13373 0.21410 1.17446 0.81407 0.74403 0.74700 0.87342 0.87634 0.78121 0.07163 0.10202 0.24576 1.17448 0.81424 0.78325 0.48178 0.83520 0.94892 0.76508 0.18525 0.15857 0.20506 0.50837 0.23609 0.50979 0.26680 0.50986 0.25007 0.51308 0.25402 0.51284 0.27538 0.51114 0.27637 0.51093 0.27561 0.51693 0.28851 0.51475 0.25605 0.50712 0.20093 0.50920 0.24082</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.6153 1.5329 -0.6364</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7941</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.4656 -110.9818 -107.6242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8543 1.1888 0.3811</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5582 -2.9579 0.3996 0.8543 1.1888 0.3811</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-302.5807 66.7707 13.4394 -68.7629 3.7873 6.0121 -71.0032 21.0249 6.3948 0.1641</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6598.1629 -1030.7853 -353.7040 135.9341 -9.4612 373.9919 -11.2873 50.5688 -17.9323 -1243.9291 -1168.8840 -236.1518 4.0640 19.6297 104.5003</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="I"
                                 id="a1"
                                 x3="4.940433"
                                 y3="-1.285618"
                                 z3="-0.375152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.44952"
                                 y3="-0.876168"
                                 z3="0.862786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.319289"
                                 y3="-0.366439"
                                 z3="0.067127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.390245"
                                 y3="-1.865872"
                                 z3="-0.275725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.007614"
                                 y3="1.701335"
                                 z3="0.364476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.408962"
                                 y3="1.281978"
                                 z3="0.171162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.678545"
                                 y3="0.176462"
                                 z3="0.197768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.297556"
                                 y3="0.554476"
                                 z3="-1.165033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.763777"
                                 y3="1.007607"
                                 z3="-0.962985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.562232"
                                 y3="-0.079384"
                                 z3="-0.204725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.845695"
                                 y3="-0.443083"
                                 z3="1.108198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.860159"
                                 y3="0.371558"
                                 z3="0.140485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.057839"
                                 y3="-1.695879"
                                 z3="-0.182461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.919827"
                                 y3="-0.581286"
                                 z3="-0.080947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.222026"
                                 y3="-0.032327"
                                 z3="-0.053696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.314616"
                                 y3="2.090514"
                                 z3="0.371418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.608858"
                                 y3="1.07838"
                                 z3="0.844248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.259233"
                                 y3="-0.330402"
                                 z3="-1.82884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.691876"
                                 y3="1.35567"
                                 z3="-1.626735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.229429"
                                 y3="1.223525"
                                 z3="-1.941067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7825"
                                 y3="1.953701"
                                 z3="-0.383809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.585939"
                                 y3="0.27245"
                                 z3="0.025523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.653269"
                                 y3="-0.98582"
                                 z3="-0.833016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.835332"
                                 y3="0.428673"
                                 z3="1.798718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.312324"
                                 y3="-1.300075"
                                 z3="1.61922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.680658"
                                 y3="-2.489104"
                                 z3="-0.254481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.519512"
                                 y3="3.148228"
                                 z3="0.552444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0376699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.504102 0.000000 5.357721 2.330403 0.000000 3.598669 4.125472 2.299642 0.000000 4.993596 4.340922 2.474829 3.644342 0.000000 3.039146 6.281540 4.077739 3.766150 2.445343 0.000000 6.802705 1.464472 1.469485 3.716558 3.093296 5.206304 0.000000 7.509883 2.486339 2.505961 4.499870 3.818223 5.905847 1.543793 0.000000 9.020405 2.934164 3.848848 5.940804 5.000958 7.267032 2.527121 1.547887 0.000000 9.580432 2.497598 4.261322 6.215188 5.875213 8.095340 2.922859 2.540221 1.547268 0.000000 8.950209 1.482260 3.677668 5.599522 5.357822 7.515579 2.430896 2.925651 2.530022 1.539308 0.000000 4.434044 3.610057 1.393241 2.336732 1.356548 2.706696 2.546834 3.421842 4.796143 5.452049 4.872902 0.000000 4.903587 2.837484 1.404255 1.346440 3.569632 4.496966 2.581718 3.402563 4.745820 4.894753 4.298009 2.241051 0.000000 3.115558 4.479819 2.254269 1.403053 2.498178 2.398506 3.687838 4.500169 5.967070 6.502639 5.888499 1.442165 2.172469 0.000000 2.151045 5.806758 3.559093 2.601270 2.843250 1.346441 4.911459 5.660847 7.121075 7.785865 7.174357 2.404006 3.577158 1.413442 0.000000 4.341722 5.633794 3.614785 4.114152 1.363732 1.375291 4.431601 5.098257 6.316659 7.234047 6.701596 2.263534 4.442589 2.738432 2.347460 0.000000 7.068850 2.127748 2.086722 4.349435 2.732065 5.066855 1.111867 2.187691 2.813321 3.341134 2.718079 2.662880 3.395368 4.007755 5.037600 4.079416 0.000000 7.406811 2.752984 2.712816 4.253061 4.428417 6.223200 2.168237 1.106850 2.191717 2.829233 3.340022 3.755209 3.153398 4.536807 5.769245 5.623350 3.090801 0.000000 7.247785 3.428241 2.778277 4.658651 3.372187 5.408920 2.172446 1.105409 2.203289 3.510047 3.918457 3.256444 3.802550 4.380144 5.342978 4.537024 2.487878 1.790413 0.000000 9.635054 3.929170 4.674401 6.625593 5.741990 7.925273 3.489694 2.186776 1.104580 2.196181 3.496119 5.564406 5.476887 6.673136 7.788679 6.994554 3.827067 2.511764 2.560360 0.000000 9.304990 3.367343 4.192878 6.431028 4.854772 7.244055 2.814860 2.184766 1.109455 2.184831 2.823943 4.932783 5.301716 6.247754 7.288119 6.145235 2.645569 3.102513 2.504639 1.777063 0.000000 10.648597 3.443466 5.305423 7.302761 6.755111 9.052546 3.912365 3.508621 2.199518 1.106697 2.170857 6.447885 5.980787 7.554914 8.813592 8.114417 4.139686 3.856042 4.366583 2.571407 2.499310 0.000000 9.609300 2.782854 4.469594 6.132628 6.379684 8.435096 3.355949 2.834101 2.186741 1.106645 2.171416 5.760908 4.808529 6.628337 7.970995 7.711414 4.042594 2.674443 3.857773 2.507712 3.098517 1.786114 0.000000 9.202096 2.121098 3.999147 6.072472 5.208728 7.473745 2.697847 3.341318 2.822639 2.190957 1.112153 4.980024 4.857528 6.137998 7.310969 6.528458 2.508051 4.027340 4.145776 3.843578 2.663067 2.496648 3.097715 0.000000 9.465265 2.054733 4.384632 6.035747 6.235750 8.269349 3.337286 3.905216 3.506292 2.208917 1.101509 5.633436 4.743527 6.499764 7.821270 7.547810 3.683253 4.128506 4.945296 4.364753 3.857447 2.575810 2.495688 1.802307 0.000000 5.749749 2.641727 2.177091 2.162755 4.559950 5.579178 2.881936 3.564666 4.715356 4.569009 4.007563 3.273149 1.086173 3.229924 4.615952 5.507842 3.846518 3.103305 4.205702 5.405734 5.420025 5.636165 4.286747 4.762460 4.256001 0.000000 5.136174 6.401824 4.543921 5.205988 2.101112 2.102234 5.155664 5.734233 6.808708 7.819328 7.329546 3.260838 5.483183 3.830154 3.313135 1.092480 4.627404 6.372424 5.069308 7.447838 6.482193 8.616616 8.393964 7.023762 8.221885 6.532361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1861200 0.1349503 0.1262420</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="8">Defaulting to unpruned grid for atomic number 53.</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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6903 NPrTT= 35070 LenC2= 6387 LenP2D= 21676.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 183 RedAO= T EigKep= 1.58D-03 NBF= 183</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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="8">Defaulting to unpruned grid for atomic number 53.</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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.227229432329</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.217677402093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009552030236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.371335499315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153658097222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.386381935386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015046436070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.410830876445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024448941060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.413861840400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003030963955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414035714002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173873601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414073457097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037743095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074231928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000774831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074472492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074479664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074481853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074482011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074482045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.414074482017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-692.414074482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.814115969926e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.687679254008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.273843051466e+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=144969793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121267 IEndB=      121267 NGot=   939524096 MDV=   797668964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   797668964 LenY=   797635034</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=  16836 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.99610431e+00 6.03103581e-01 -2.50366633e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">53 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005987064 -0.007725793 -0.001479297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008744227 -0.010420058 0.000560765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011284748 0.003376514 0.002368135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006244053 -0.005592003 -0.000972482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013146357 -0.006072584 -0.000592841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002915553 0.013783403 0.002262485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011821364 -0.007304798 -0.001350940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004407824 0.007184146 -0.007026519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006159895 0.006335077 -0.006531192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010477048 -0.003025558 -0.001463811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007057966 -0.010437364 0.005755800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010235891 -0.000853368 -0.001844308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001877027 0.019717824 0.001694269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020001783 -0.000553324 0.000667286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003375007 0.002712416 0.000532631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010518714 -0.001989153 -0.000425867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003443928 -0.001092095 -0.007286934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615820 -0.001663761 0.004468232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317080 -0.000048456 0.002544033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744918 -0.000149290 0.000988569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000657949 0.000077089 0.001889655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047097 0.000651491 0.001733945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001966027 0.000200836 0.001077637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004728690 0.004143074 0.002131992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006516824 0.005364698 0.000740678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418231 -0.000279875 0.000466048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198783 -0.006339092 -0.000907969</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020001783</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006059339</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419840690767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419920737048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080046281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419919362915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001374133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921335068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001972154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921377050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921408432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921410600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921410805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921410821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419921410820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-692.419921411</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">6.813432762921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.685250079376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272619521425e+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=144969793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121267 IEndB=      121267 NGot=   939524096 MDV=   797668964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   797668964 LenY=   797635034</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=  16836 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="183">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="183">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="183">-18.792195 -14.086069 -14.033631 -14.024913 -14.019161 -10.018185 -10.001321 -10.000375 -9.987822 -9.984336 -9.965827 -9.964781 -9.923220 -9.921941 -9.919027 -0.988296 -0.960200 -0.921960 -0.858451 -0.829905 -0.749905 -0.732822 -0.718237 -0.658168 -0.630146 -0.615092 -0.612238 -0.601009 -0.548413 -0.530235 -0.518023 -0.495126 -0.469136 -0.451995 -0.446408 -0.435411 -0.427565 -0.416053 -0.411483 -0.402757 -0.389193 -0.365889 -0.355535 -0.350292 -0.344090 -0.326137 -0.319805 -0.317353 -0.292249 -0.278425 -0.260788 -0.254534 -0.244614 -0.232385 -0.229885 -0.223729 -0.216292 -0.096464 -0.066607 -0.064482 -0.027373 0.030213 0.051134 0.054802 0.062473 0.064900 0.070791 0.075458 0.080313 0.092636 0.094499 0.105727 0.112537 0.118470 0.122587 0.136302 0.143099 0.149396 0.157839 0.166880 0.174591 0.179955 0.186719 0.193321 0.197256 0.201897 0.213650 0.228062 0.237623 0.240131 0.250764 0.255331 0.262927 0.272688 0.280647 0.283971 0.292158 0.301793 0.313193 0.315287 0.325828 0.329587 0.339080 0.340655 0.364984 0.372576 0.377075 0.380928 0.388216 0.399590 0.415528 0.422802 0.423615 0.444272 0.453261 0.461871 0.467145 0.489237 0.503344 0.533806 0.538346 0.547882 0.565199 0.579551 0.613686 0.617946 0.641185 0.652513 0.664631 0.676505 0.713538 0.715992 0.757588 0.775564 0.794174 0.800851 0.811757 0.818345 0.848868 0.870608 0.884207 0.894232 0.915094 0.957460 0.962116 0.973687 0.986762 1.011556 1.030241 1.063786 1.073150 1.091719 1.109925 1.133683 1.163670 1.170452 1.184868 1.192216 1.215111 1.237777 1.334661 1.369972 1.386566 1.423759 1.456575 1.515533 1.760293 13.228276 22.334933 22.418021 22.445250 22.474617 22.519185 22.549913 22.558072 22.627762 22.641239 22.677180 31.460330 31.491426 31.501708 31.541864 41.531614</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="183">29.117167 22.043639 22.045950 22.045548 22.046732 15.960389 15.957376 15.952878 15.955141 15.956326 15.959100 15.951856 15.956710 15.958201 15.957638 1.974138 2.203914 1.880458 2.048759 2.147392 1.464963 1.794531 1.638127 1.089832 1.674187 1.413774 1.598721 1.559562 1.536866 1.452315 1.468416 1.568790 1.440220 1.363382 1.288574 1.165028 1.464359 1.137363 1.359094 1.416938 1.311495 1.323539 1.163692 1.485640 1.180532 1.387265 1.373510 1.242617 1.807072 2.000665 1.729366 1.263831 1.937436 2.057523 0.779580 0.933781 1.679742 1.687015 1.394947 1.875125 1.972799 1.989001 0.416858 0.222548 0.254470 1.514285 2.054116 1.211384 1.500383 1.254671 1.105224 1.569789 1.709173 1.653647 1.733521 1.496220 1.370427 1.444530 1.900976 1.457999 1.629842 1.544715 1.402812 1.414411 1.480876 1.267015 1.955971 1.293192 1.760584 1.361594 1.574614 1.466384 1.530224 1.432398 1.630865 1.361202 1.756687 1.745797 1.623171 1.610326 1.769219 1.505846 1.907053 1.672373 1.742524 1.731646 2.328850 2.030091 2.385779 2.162586 2.332375 2.374892 1.889504 2.414103 1.921089 2.810386 2.073982 2.703966 1.884838 1.953165 2.947727 2.421769 3.162712 2.003393 1.987272 1.916754 2.343063 1.978345 2.213365 2.041322 1.945722 2.016340 2.099544 1.349273 2.703786 2.353337 2.681155 2.645414 2.690543 2.327793 2.888414 2.876854 2.626445 2.886554 2.768323 2.953809 2.832393 2.776135 2.815681 2.741054 2.630266 2.660889 2.645889 2.716769 2.696971 2.551356 2.883293 2.725028 2.724594 3.079669 3.062254 3.518239 3.724156 3.508767 3.793283 4.012388 5.244072 2.893579 57.402898 57.407544 57.402850 57.398008 57.405590 57.358400 57.392536 57.390128 57.370355 57.388440 80.072426 80.071007 80.068564 80.068336 105.844695</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.813432762921D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1306.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T22:34:39.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.129680 -0.263757 -0.209060 -0.044049 -0.007404 0.045312 0.011799 -0.418032 -0.424494 -0.379145 -0.315833 0.108622 -0.178011 0.170835 -0.429949 -0.351839 0.255533 0.223404 0.240070 0.232906 0.211773 0.212488 0.213459 0.194555 0.229202 0.291954 0.249979</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-10.01819 -10.00132 -10.00037 -9.98782 -9.98434 -9.96583 -9.96478 -9.92322 -9.92194 -9.91903 -0.98830 -0.96020 -0.92196 -0.85845 -0.82990 -0.74990 -0.73282 -0.71824 -0.65817 -0.63015 -0.61509 -0.61224 -0.60101 -0.54841 -0.53023 -0.51802 -0.49513 -0.46914 -0.45199 -0.44641 -0.43541 -0.42756 -0.41605 -0.41148 -0.40276 -0.38919 -0.36589 -0.35553 -0.35029 -0.34409 -0.32614 -0.31980 -0.31735 -0.29225 -0.27842 -0.26079 -0.25453 -0.24461 -0.23238 -0.22989 -0.22373 -0.21629</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.09646 -0.06661 -0.06448 -0.02737 0.03021 0.05113 0.05480 0.06247 0.06490 0.07079 0.07546 0.08031 0.09264 0.09450 0.10573 0.11254 0.11847 0.12259 0.13630 0.14310 0.14940 0.15784 0.16688 0.17459 0.17995 0.18672 0.19332 0.19726 0.20190 0.21365 0.22806 0.23762 0.24013 0.25076 0.25533 0.26293 0.27269 0.28065 0.28397 0.29216 0.30179 0.31319 0.31529 0.32583 0.32959 0.33908 0.34066 0.36498 0.37258 0.37707 0.38093 0.38822 0.39959 0.41553 0.42280 0.42361 0.44427 0.45326 0.46187 0.46714 0.48924 0.50334 0.53381 0.53835 0.54788 0.56520 0.57955 0.61369 0.61795 0.64119 0.65251 0.66463 0.67650 0.71354 0.71599 0.75759 0.77556 0.79417 0.80085 0.81176 0.81834 0.84887 0.87061 0.88421 0.89423 0.91509 0.95746 0.96212 0.97369 0.98676 1.01156 1.03024 1.06379 1.07315 1.09172 1.10993 1.13368 1.16367 1.17045 1.18487 1.19222 1.21511 1.23778 1.33466 1.36997 1.38657 1.42376 1.45658 1.51553 1.76029 13.22828 22.33493 22.41802 22.44525 22.47462 22.51918 22.54991 22.55807 22.62776 22.64124 22.67718 31.46033 31.49143 31.50171 31.54186 41.53161</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="183">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="183">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="183">-18.79219 -14.08607 -14.03363 -14.02491 -14.01916 -10.01819 -10.00132 -10.00037 -9.98782 -9.98434 -9.96583 -9.96478 -9.92322 -9.92194 -9.91903 -0.98830 -0.96020 -0.92196 -0.85845 -0.82990 -0.74990 -0.73282 -0.71824 -0.65817 -0.63015 -0.61509 -0.61224 -0.60101 -0.54841 -0.53023 -0.51802 -0.49513 -0.46914 -0.45199 -0.44641 -0.43541 -0.42756 -0.41605 -0.41148 -0.40276 -0.38919 -0.36589 -0.35553 -0.35029 -0.34409 -0.32614 -0.31980 -0.31735 -0.29225 -0.27842 -0.26079 -0.25453 -0.24461 -0.23238 -0.22989 -0.22373 -0.21629 -0.09646 -0.06661 -0.06448 -0.02737 0.03021 0.05113 0.05480 0.06247 0.06490 0.07079 0.07546 0.08031 0.09264 0.09450 0.10573 0.11254 0.11847 0.12259 0.13630 0.14310 0.14940 0.15784 0.16688 0.17459 0.17995 0.18672 0.19332 0.19726 0.20190 0.21365 0.22806 0.23762 0.24013 0.25076 0.25533 0.26293 0.27269 0.28065 0.28397 0.29216 0.30179 0.31319 0.31529 0.32583 0.32959 0.33908 0.34066 0.36498 0.37258 0.37707 0.38093 0.38822 0.39959 0.41553 0.42280 0.42361 0.44427 0.45326 0.46187 0.46714 0.48924 0.50334 0.53381 0.53835 0.54788 0.56520 0.57955 0.61369 0.61795 0.64119 0.65251 0.66463 0.67650 0.71354 0.71599 0.75759 0.77556 0.79417 0.80085 0.81176 0.81834 0.84887 0.87061 0.88421 0.89423 0.91509 0.95746 0.96212 0.97369 0.98676 1.01156 1.03024 1.06379 1.07315 1.09172 1.10993 1.13368 1.16367 1.17045 1.18487 1.19222 1.21511 1.23778 1.33466 1.36997 1.38657 1.42376 1.45658 1.51553 1.76029 13.22828 22.33493 22.41802 22.44525 22.47462 22.51918 22.54991 22.55807 22.62776 22.64124 22.67718 31.46033 31.49143 31.50171 31.54186 41.53161</array>
                        <matrix cols="183"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="183">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="183">1.03840 0.96203 0.82805 0.95921 1.03626 0.49240 0.66124 0.82288 0.02429 0.02723 0.02582 1.13240 0.85933 0.94468 0.92815 1.00046 1.12424 1.28369 0.21680 0.35617 0.42629 1.15921 0.83094 0.83189 0.71073 0.97951 0.98897 1.12190 0.09797 0.06613 0.40494 1.15986 0.83019 0.89387 0.78579 0.95652 1.05346 0.88308 -0.01502 0.20588 0.28897 1.15976 0.83032 0.88896 0.73569 1.05940 1.00035 0.86930 0.10458 0.07555 0.28846 1.15973 0.83036 0.88772 0.73268 1.11950 0.95621 0.85983 0.20940 -0.07560 0.27255 1.17447 0.81408 0.75168 0.55925 0.74778 0.85489 0.91979 -0.01363 0.07121 0.10782 1.17428 0.81423 0.72685 0.61336 0.87945 0.92996 0.86077 0.10320 0.20631 0.10090 1.17429 0.81427 0.72220 0.62994 0.85368 0.88845 0.91672 0.08110 0.12432 0.20854 1.17428 0.81429 0.72543 0.60924 0.89737 0.89916 0.87102 0.14754 0.15034 0.08966 1.17444 0.81415 0.74698 0.61826 0.71052 0.95068 0.91600 0.05722 0.20150 0.11717 1.17429 0.81408 0.77110 0.25538 0.85674 0.89981 0.83751 0.05330 0.02080 0.20635 1.17445 0.81413 0.78516 0.44203 0.91323 0.85268 0.78871 0.10215 0.12506 0.19648 1.17429 0.81396 0.76251 0.34716 0.91831 0.85891 0.84064 -0.22611 0.12476 0.21303 1.17450 0.81407 0.74414 0.74762 0.86177 0.87323 0.77613 0.07652 0.11562 0.24070 1.17447 0.81423 0.78386 0.47643 0.83105 0.95617 0.76768 0.18665 0.16084 0.20503 0.51146 0.24285 0.51077 0.26995 0.51081 0.25208 0.51387 0.25374 0.51208 0.28225 0.51094 0.27944 0.51155 0.27186 0.51332 0.29639 0.51594 0.25204 0.50815 0.19845 0.51363 0.23186</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.122192 -0.272196 -0.192187 -0.042623 -0.012349 0.047605 0.012678 -0.409294 -0.413516 -0.378327 -0.306912 0.110652 -0.194084 0.172526 -0.424304 -0.356415 0.245685 0.219282 0.237111 0.232391 0.205673 0.209618 0.216590 0.190294 0.232013 0.293397 0.254503</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">-2.93660462e+00 6.34581878e-01 -2.14006779e-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">-7.4641 1.6129 -0.5440</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6557</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2911 0.9932 0.4978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4594 -3.0057 0.5463 0.2911 0.9932 0.4978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-306.4610 64.3451 19.0938 -69.8789 2.7392 9.8443 -71.6752 19.8538 7.8079 0.0332</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6583.9228 -1000.8406 -364.3357 98.5599 1.2462 344.2533 -15.6719 80.5096 -25.6378 -1267.5935 -1172.8252 -233.8574 2.8086 31.9498 95.7343</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-692.4199214</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.499E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.133E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.828491,-2.2346404,0.4061494,0.2163963,0.7384514,0.3700704</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11I1N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9366046 0.6345819 -0.2140068</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="4.94043334"
                        y3="-1.2856176"
                        z3="-0.37515206">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036434 0.000017808 -0.000013235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023864 0.000011483 -0.000038314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000077313 -0.000007966 0.000013906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025609 0.000130553 -0.000116268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015846 -0.000057613 -0.000032299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000108786 -0.000004104 -0.000034498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003243 0.000103815 -0.000078801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000049134 -0.000037597 0.000135829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020511 -0.000070969 0.000054607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000096708 0.000054234 0.000098310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000073074 0.000013832 -0.000001484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000078882 0.000034899 -0.000059786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000100621 0.000001553 0.000062163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000068809 -0.000082998 0.000087943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000049154 -0.000013659 0.000040788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000079429 -0.000010856 0.000068630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020885 -0.000045357 -0.000004774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000042355 0.000006403 -0.000022686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017573 0.000007302 -0.000031796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000025949 0.000017022 -0.000017863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006537 0.000023934 -0.000013385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020769 -0.000001468 -0.000071817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000036654 -0.000041652 -0.000016784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006318 -0.000034722 0.000014166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001583 -0.000003163 -0.000005349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012796 0.000002909 -0.000007746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008434 -0.000013624 -0.000009456</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4495197"
                        y3="-0.87616784"
                        z3="0.86278586"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.31928898"
                        y3="-0.36643936"
                        z3="0.06712656"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.39024512"
                        y3="-1.86587244"
                        z3="-0.27572521"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.00761366"
                        y3="1.70133467"
                        z3="0.36447558"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.40896211"
                        y3="1.28197773"
                        z3="0.17116227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.67854534"
                        y3="0.17646212"
                        z3="0.19776838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.29755619"
                        y3="0.55447554"
                        z3="-1.16503293"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.76377662"
                        y3="1.00760689"
                        z3="-0.96298539"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.56223165"
                        y3="-0.07938402"
                        z3="-0.2047253"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.84569521"
                        y3="-0.44308258"
                        z3="1.1081977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86015934"
                        y3="0.37155771"
                        z3="0.14048462"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.05783947"
                        y3="-1.69587949"
                        z3="-0.18246092"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9198274"
                        y3="-0.58128601"
                        z3="-0.08094665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2220259"
                        y3="-0.03232707"
                        z3="-0.05369602"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31461615"
                        y3="2.0905141"
                        z3="0.37141768"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.60885827"
                        y3="1.07837953"
                        z3="0.84424805"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.25923317"
                        y3="-0.33040201"
                        z3="-1.82884018"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.69187602"
                        y3="1.35566969"
                        z3="-1.62673498"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.22942935"
                        y3="1.2235252"
                        z3="-1.94106688"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.78250037"
                        y3="1.95370138"
                        z3="-0.38380922"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.58593853"
                        y3="0.27245005"
                        z3="0.02552291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65326876"
                        y3="-0.98581968"
                        z3="-0.8330159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.83533227"
                        y3="0.42867332"
                        z3="1.79871833"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.31232409"
                        y3="-1.3000748"
                        z3="1.61921967"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.68065819"
                        y3="-2.48910422"
                        z3="-0.25448133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.51951224"
                        y3="3.14822819"
                        z3="0.55244434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0376699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234004</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-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11IN4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="4.94043"
                        y3="-1.28562"
                        z3="-0.37515"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.44952"
                        y3="-0.87617"
                        z3="0.86279"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.31929"
                        y3="-0.36644"
                        z3="0.06713"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.39025"
                        y3="-1.86587"
                        z3="-0.27573"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.00761"
                        y3="1.70134"
                        z3="0.36448"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.40896"
                        y3="1.28198"
                        z3="0.17116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.67855"
                        y3="0.17646"
                        z3="0.19777"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.29756"
                        y3="0.55448"
                        z3="-1.16503"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.76378"
                        y3="1.00761"
                        z3="-0.96299"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.56223"
                        y3="-0.07938"
                        z3="-0.20473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8457"
                        y3="-0.44308"
                        z3="1.1082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86016"
                        y3="0.37156"
                        z3="0.14049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.05784"
                        y3="-1.69588"
                        z3="-0.18246"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.91983"
                        y3="-0.58129"
                        z3="-0.08095"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22203"
                        y3="-0.03233"
                        z3="-0.0537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31462"
                        y3="2.09051"
                        z3="0.37142"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.60886"
                        y3="1.07838"
                        z3="0.84425"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.25923"
                        y3="-0.3304"
                        z3="-1.82884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.69188"
                        y3="1.35567"
                        z3="-1.62674"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.22943"
                        y3="1.22352"
                        z3="-1.94107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7825"
                        y3="1.9537"
                        z3="-0.38381"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.58594"
                        y3="0.27245"
                        z3="0.02552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65327"
                        y3="-0.98582"
                        z3="-0.83302"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.83533"
                        y3="0.42867"
                        z3="1.79872"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.31232"
                        y3="-1.30008"
                        z3="1.61922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.68066"
                        y3="-2.4891"
                        z3="-0.25448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.51951"
                        y3="3.14823"
                        z3="0.55244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C10H11IN4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0376699999999</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/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/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-16975.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=000234004-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">000234004</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">127 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">126.9004000 15.9949146 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 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="27">5 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000321 0.000085 0.076639 0.027061</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">-7.508179e-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">1038.8673656340</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">423</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="I"
                                 id="a1"
                                 x3="4.940433"
                                 y3="-1.285618"
                                 z3="-0.375152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.44952"
                                 y3="-0.876168"
                                 z3="0.862786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.319289"
                                 y3="-0.366439"
                                 z3="0.067127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.390245"
                                 y3="-1.865872"
                                 z3="-0.275725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.007614"
                                 y3="1.701335"
                                 z3="0.364476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.408962"
                                 y3="1.281978"
                                 z3="0.171162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.678545"
                                 y3="0.176462"
                                 z3="0.197768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.297556"
                                 y3="0.554476"
                                 z3="-1.165033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.763777"
                                 y3="1.007607"
                                 z3="-0.962985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.562232"
                                 y3="-0.079384"
                                 z3="-0.204725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.845695"
                                 y3="-0.443083"
                                 z3="1.108198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.860159"
                                 y3="0.371558"
                                 z3="0.140485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.057839"
                                 y3="-1.695879"
                                 z3="-0.182461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.919827"
                                 y3="-0.581286"
                                 z3="-0.080947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.222026"
                                 y3="-0.032327"
                                 z3="-0.053696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.314616"
                                 y3="2.090514"
                                 z3="0.371418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.608858"
                                 y3="1.07838"
                                 z3="0.844248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.259233"
                                 y3="-0.330402"
                                 z3="-1.82884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.691876"
                                 y3="1.35567"
                                 z3="-1.626735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.229429"
                                 y3="1.223525"
                                 z3="-1.941067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7825"
                                 y3="1.953701"
                                 z3="-0.383809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.585939"
                                 y3="0.27245"
                                 z3="0.025523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.653269"
                                 y3="-0.98582"
                                 z3="-0.833016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.835332"
                                 y3="0.428673"
                                 z3="1.798718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.312324"
                                 y3="-1.300075"
                                 z3="1.61922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.680658"
                                 y3="-2.489104"
                                 z3="-0.254481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.519512"
                                 y3="3.148228"
                                 z3="0.552444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0376699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.504102 0.000000 5.357721 2.330404 0.000000 3.598669 4.125472 2.299642 0.000000 4.993596 4.340923 2.474829 3.644342 0.000000 3.039147 6.281540 4.077739 3.766150 2.445343 0.000000 6.802704 1.464473 1.469485 3.716557 3.093296 5.206304 0.000000 7.509883 2.486340 2.505961 4.499870 3.818224 5.905847 1.543793 0.000000 9.020405 2.934164 3.848848 5.940804 5.000958 7.267032 2.527121 1.547887 0.000000 9.580433 2.497598 4.261322 6.215188 5.875214 8.095340 2.922860 2.540222 1.547268 0.000000 8.950209 1.482260 3.677668 5.599521 5.357822 7.515578 2.430897 2.925652 2.530022 1.539308 0.000000 4.434044 3.610057 1.393240 2.336732 1.356548 2.706696 2.546834 3.421842 4.796143 5.452049 4.872902 0.000000 4.903587 2.837484 1.404254 1.346440 3.569632 4.496966 2.581717 3.402562 4.745820 4.894753 4.298008 2.241050 0.000000 3.115558 4.479819 2.254268 1.403053 2.498178 2.398507 3.687837 4.500169 5.967070 6.502639 5.888498 1.442165 2.172469 0.000000 2.151045 5.806758 3.559093 2.601270 2.843250 1.346441 4.911458 5.660847 7.121075 7.785865 7.174357 2.404006 3.577159 1.413443 0.000000 4.341722 5.633794 3.614784 4.114152 1.363731 1.375291 4.431601 5.098257 6.316659 7.234047 6.701596 2.263534 4.442589 2.738432 2.347460 0.000000 7.068850 2.127749 2.086722 4.349434 2.732065 5.066854 1.111867 2.187691 2.813321 3.341135 2.718080 2.662879 3.395368 4.007754 5.037600 4.079416 0.000000 7.406810 2.752984 2.712816 4.253061 4.428417 6.223199 2.168237 1.106850 2.191718 2.829234 3.340023 3.755209 3.153397 4.536807 5.769245 5.623350 3.090801 0.000000 7.247785 3.428242 2.778277 4.658651 3.372188 5.408920 2.172446 1.105409 2.203290 3.510048 3.918457 3.256444 3.802549 4.380144 5.342979 4.537024 2.487878 1.790413 0.000000 9.635054 3.929170 4.674401 6.625592 5.741990 7.925273 3.489694 2.186776 1.104580 2.196182 3.496119 5.564406 5.476886 6.673136 7.788679 6.994554 3.827067 2.511764 2.560360 0.000000 9.304989 3.367342 4.192878 6.431027 4.854772 7.244055 2.814860 2.184765 1.109454 2.184831 2.823943 4.932783 5.301715 6.247753 7.288118 6.145235 2.645568 3.102512 2.504639 1.777064 0.000000 10.648597 3.443466 5.305423 7.302761 6.755112 9.052547 3.912366 3.508622 2.199518 1.106697 2.170857 6.447885 5.980786 7.554914 8.813592 8.114417 4.139687 3.856043 4.366583 2.571408 2.499310 0.000000 9.609299 2.782854 4.469594 6.132628 6.379685 8.435096 3.355950 2.834101 2.186742 1.106645 2.171417 5.760909 4.808528 6.628337 7.970995 7.711414 4.042595 2.674443 3.857773 2.507713 3.098517 1.786115 0.000000 9.202095 2.121097 3.999146 6.072471 5.208728 7.473745 2.697848 3.341317 2.822639 2.190956 1.112153 4.980024 4.857527 6.137997 7.310969 6.528458 2.508051 4.027339 4.145776 3.843578 2.663067 2.496648 3.097715 0.000000 9.465265 2.054733 4.384632 6.035747 6.235751 8.269349 3.337286 3.905216 3.506292 2.208917 1.101509 5.633435 4.743526 6.499764 7.821270 7.547810 3.683254 4.128507 4.945296 4.364753 3.857447 2.575811 2.495689 1.802307 0.000000 5.749748 2.641727 2.177091 2.162755 4.559951 5.579178 2.881935 3.564666 4.715357 4.569009 4.007562 3.273149 1.086172 3.229923 4.615952 5.507841 3.846518 3.103305 4.205702 5.405734 5.420025 5.636166 4.286747 4.762459 4.256001 0.000000 5.136174 6.401824 4.543920 5.205988 2.101111 2.102234 5.155664 5.734232 6.808708 7.819327 7.329546 3.260837 5.483183 3.830154 3.313135 1.092480 4.627403 6.372424 5.069307 7.447837 6.482193 8.616617 8.393964 7.023761 8.221885 6.532360 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11IN4O</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="I"
                                 id="a1"
                                 x3="-3.764472"
                                 y3="-0.432816"
                                 z3="0.106493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.653504"
                                 y3="-0.968912"
                                 z3="-0.8924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.583539"
                                 y3="-0.215596"
                                 z3="-0.131781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.322963"
                                 y3="-1.4843"
                                 z3="0.077962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.557653"
                                 y3="2.025738"
                                 z3="-0.352595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.883652"
                                 y3="1.927298"
                                 z3="-0.252387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.007167"
                                 y3="0.143499"
                                 z3="-0.192779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.621598"
                                 y3="0.364039"
                                 z3="1.206196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.141692"
                                 y3="0.623413"
                                 z3="1.072062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.814006"
                                 y3="-0.521985"
                                 z3="0.278276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.103111"
                                 y3="-0.717646"
                                 z3="-1.072951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.517186"
                                 y3="0.678598"
                                 z3="-0.198327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.022697"
                                 y3="-1.49242"
                                 z3="0.032864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.668036"
                                 y3="-0.131433"
                                 z3="-0.060715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.882976"
                                 y3="0.590057"
                                 z3="-0.095254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.684213"
                                 y3="2.588758"
                                 z3="-0.375842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.082529"
                                 y3="1.078242"
                                 z3="-0.790127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.440932"
                                 y3="-0.540049"
                                 z3="1.818653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.112575"
                                 y3="1.215561"
                                 z3="1.693777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.59642"
                                 y3="0.723992"
                                 z3="2.073663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.308099"
                                 y3="1.586425"
                                 z3="0.54689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.883309"
                                 y3="-0.301267"
                                 z3="0.097581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.759838"
                                 y3="-1.463173"
                                 z3="0.857839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.234768"
                                 y3="0.181434"
                                 z3="-1.714204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.46873"
                                 y3="-1.602971"
                                 z3="-1.616868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.645015"
                                 y3="-2.381268"
                                 z3="0.082251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.738682"
                                 y3="3.672333"
                                 z3="-0.503942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0376699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1861199 0.1349503 0.1262420</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= 6903 NPrTT= 35070 LenC2= 6387 LenP2D= 21676.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 183 RedAO= T EigKep= 1.58D-03 NBF= 183</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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="8">Defaulting to unpruned grid for atomic number 53.</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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.239826651025</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.232605315469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007221335557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.381635477958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149030162489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.395860377995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014224900037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.416641984834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020781606839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419669927559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003027942725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419835691996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165764437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419869172226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033480231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419869882904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419870089168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419870095126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419870097893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419870098043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419870098054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.419870098072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-692.419870098</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.813437127744e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.685250769648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272619821141e+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=144970093.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121567 IEndB=      121567 NGot=   939524096 MDV=   797668664</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   797668664 LenY=   797634734</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=  16836 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523639 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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=144856788.</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= 16836 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.55D-15 1.19D-09 XBig12= 4.79D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.55D-15 1.19D-09 XBig12= 1.84D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.55D-15 1.19D-09 XBig12= 1.43D+00 1.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.55D-15 1.19D-09 XBig12= 1.67D-03 6.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.55D-15 1.19D-09 XBig12= 3.00D-07 7.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.55D-15 1.19D-09 XBig12= 3.03D-11 6.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.55D-15 1.19D-09 XBig12= 3.04D-15 5.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 401 with 84 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 162.55 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">249.540 6.315 153.237 -5.088 -5.727 84.884</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">421.424 23.800 336.066 -15.361 -21.964 133.880</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">PT1583.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T22:44:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.79219 -14.08608 -14.03363 -14.02492 -14.01916 -10.01818 -10.00132 -10.00037 -9.98782 -9.98433 -9.96582 -9.96477 -9.92320 -9.92193 -9.91903 -0.98829 -0.96020 -0.92196 -0.85845 -0.82990 -0.74990 -0.73282 -0.71823 -0.65816 -0.63014 -0.61509 -0.61223 -0.60101 -0.54841 -0.53023 -0.51802 -0.49512 -0.46913 -0.45199 -0.44641 -0.43540 -0.42756 -0.41605 -0.41148 -0.40275 -0.38919 -0.36589 -0.35553 -0.35029 -0.34409 -0.32614 -0.31980 -0.31735 -0.29225 -0.27842 -0.26079 -0.25453 -0.24462 -0.23239 -0.22986 -0.22372 -0.21629</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.09646 -0.06659 -0.06448 -0.02737 0.03022 0.05112 0.05478 0.06245 0.06491 0.07079 0.07546 0.08031 0.09264 0.09450 0.10573 0.11254 0.11847 0.12259 0.13630 0.14309 0.14940 0.15784 0.16688 0.17459 0.17995 0.18672 0.19332 0.19726 0.20190 0.21365 0.22808 0.23763 0.24013 0.25077 0.25534 0.26294 0.27269 0.28065 0.28397 0.29216 0.30179 0.31322 0.31530 0.32584 0.32958 0.33908 0.34069 0.36499 0.37256 0.37708 0.38092 0.38822 0.39963 0.41554 0.42280 0.42362 0.44427 0.45329 0.46187 0.46714 0.48922 0.50333 0.53382 0.53835 0.54789 0.56521 0.57956 0.61369 0.61795 0.64124 0.65251 0.66464 0.67653 0.71356 0.71600 0.75763 0.77559 0.79421 0.80088 0.81176 0.81835 0.84888 0.87069 0.88420 0.89423 0.91515 0.95748 0.96215 0.97369 0.98677 1.01159 1.03027 1.06381 1.07315 1.09173 1.10994 1.13369 1.16368 1.17045 1.18488 1.19223 1.21512 1.23779 1.33468 1.36996 1.38654 1.42374 1.45656 1.51551 1.76028 13.22833 22.33494 22.41803 22.44526 22.47462 22.51919 22.54992 22.55808 22.62777 22.64125 22.67718 31.46033 31.49142 31.50171 31.54186 41.53162</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.122194 -0.272190 -0.192242 -0.042635 -0.012393 0.047553 0.012965 -0.409345 -0.413498 -0.378161 -0.307035 0.110698 -0.193987 0.172595 -0.424355 -0.356405 0.245572 0.219254 0.237096 0.232375 0.205622 0.209588 0.216561 0.190291 0.232003 0.293381 0.254498</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">I O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.122194 -0.272190 -0.192242 -0.042635 -0.012393 0.047553 0.258537 0.047005 0.024500 0.047988 0.115259 0.110698 0.099394 0.172595 -0.424355 -0.101907</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">2.98548782e+00 2.17799167e-01 3.33503792e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49539856e+02 6.31476702e+00 1.53237327e+02 -5.08821264e+00 -5.72703539e+00 8.48836458e+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">-25.4160 -8.2652 -3.4806 -2.7415 -0.0006 -0.0002 0.0004 30.4059 58.9692</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">-20.4163 29.6370 58.9470 111.0892 119.9564 169.6950 218.7437 224.4907 235.6660 251.6701 274.6487 325.3484 370.1023 440.4235 451.9478 517.5985 531.2980 540.0657 606.7442 622.6703 638.0376 644.9190 756.3262 791.4256 795.3558 804.6791 827.6906 859.2082 860.8590 867.0434 903.0045 913.6356 931.3499 984.5536 1021.1901 1041.8406 1078.2056 1090.7119 1106.7732 1127.5949 1158.6246 1164.3072 1189.7298 1200.3055 1250.9375 1253.0718 1271.5519 1292.0151 1300.8928 1311.5648 1331.3073 1337.7400 1343.0303 1358.0661 1363.1611 1378.6838 1393.8667 1442.3519 1447.1517 1457.1369 1459.8813 1469.0338 1495.6157 1553.0479 2950.0994 2959.7607 2979.2336 2994.2463 2998.4219 3052.0113 3059.2232 3068.6939 3091.2424 3185.8753 3259.7646</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.8816 6.0113 4.7859 7.4350 7.9240 4.8259 4.3600 2.8510 6.1732 5.0062 6.6723 1.9195 6.0110 3.4443 3.2518 2.0354 5.6707 5.2417 7.8469 6.4191 6.5991 5.2598 3.7534 5.8479 6.0858 3.3920 1.7076 1.6521 2.1446 3.8018 3.2139 1.4292 2.0258 1.9899 3.1422 2.2471 4.0793 2.3040 4.9466 2.5574 2.6380 1.6385 1.5069 1.9659 1.3035 1.3252 3.8824 2.4074 4.2636 1.4113 1.3983 1.4197 1.4341 1.2737 5.2928 1.4675 1.8521 4.1475 1.1267 1.1095 1.0855 1.0930 8.9763 10.9440 1.0690 1.0843 1.0655 1.0606 1.0605 1.0971 1.1016 1.1037 1.0970 1.0928 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0010 0.0031 0.0098 0.0541 0.0672 0.0819 0.1229 0.0847 0.2020 0.1868 0.2965 0.1197 0.4851 0.3936 0.3913 0.3213 0.9431 0.9008 1.7020 1.4664 1.5828 1.2889 1.2650 2.1581 2.2682 1.2941 0.6892 0.7186 0.9364 1.6839 1.5441 0.7029 1.0353 1.1365 1.9306 1.4371 2.7941 1.6149 3.5700 1.9158 2.0865 1.3087 1.2567 1.6687 1.2018 1.2260 3.6985 2.3678 4.2512 1.4303 1.4601 1.4969 1.5241 1.3841 5.7947 1.6434 2.1201 5.0837 1.3903 1.3880 1.3630 1.3897 11.8301 15.5523 5.4818 5.5964 5.5719 5.6023 5.6176 6.0211 6.0744 6.1239 6.1760 6.5347 6.8806</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">1.0182 0.9713 1.0587 0.2991 1.3624 1.8208 1.1957 4.1803 1.8756 0.9504 2.8162 1.7504 0.3989 0.2740 5.6346 4.6422 1.5381 20.4832 5.6264 0.9944 9.0706 16.4656 53.2888 34.3374 4.8719 10.1352 6.7268 14.2001 29.6270 62.3951 17.6109 12.1146 10.1029 12.0619 157.5977 2.3711 22.3597 28.1165 1.8730 8.1138 59.6376 7.3352 106.6131 129.7878 7.2187 11.2993 41.6508 17.9383 117.4701 1.4358 6.3084 0.1604 4.0143 10.8455 37.8099 10.5747 112.2434 190.6242 2.7846 19.5224 8.4902 15.1299 169.6219 70.7636 56.0074 12.9085 30.6646 32.6373 20.3932 33.2650 35.2593 38.7549 30.0843 11.5264 2.8023</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">53 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="N"
                        id="a5"
                        x3="1.007614"
                        y3="1.701335"
                        z3="0.364476"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.408962"
                        y3="1.281978"
                        z3="0.171162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.678545"
                        y3="0.176462"
                        z3="0.197768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.297556"
                        y3="0.554476"
                        z3="-1.165033"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.763777"
                        y3="1.007607"
                        z3="-0.962985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.562232"
                        y3="-0.079384"
                        z3="-0.204725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.845695"
                        y3="-0.443083"
                        z3="1.108198"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.860159"
                        y3="0.371558"
                        z3="0.140485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.057839"
                        y3="-1.695879"
                        z3="-0.182461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.919827"
                        y3="-0.581286"
                        z3="-0.080947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.222026"
                        y3="-0.032327"
                        z3="-0.053696"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.314616"
                        y3="2.090514"
                        z3="0.371418"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.608858"
                        y3="1.07838"
                        z3="0.844248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.259233"
                        y3="-0.330402"
                        z3="-1.82884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.691876"
                        y3="1.35567"
                        z3="-1.626735"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.229429"
                        y3="1.223525"
                        z3="-1.941067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7825"
                        y3="1.953701"
                        z3="-0.383809"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.585939"
                        y3="0.27245"
                        z3="0.025523"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.653269"
                        y3="-0.98582"
                        z3="-0.833016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.835332"
                        y3="0.428673"
                        z3="1.798718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.312324"
                        y3="-1.300075"
                        z3="1.61922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.680658"
                        y3="-2.489104"
                        z3="-0.254481"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.519512"
                        y3="3.148228"
                        z3="0.552444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0376699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11IN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,16,13,7,14,15,12,1,6,5,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27IONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s9;s2s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
