<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297321</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.68471"
                        y3="0.48634"
                        z3="0.28417"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.68654"
                        y3="1.50212"
                        z3="0.48207"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.27841"
                        y3="1.04697"
                        z3="0.21532"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.44088"
                        y3="-2.55118"
                        z3="-0.83827"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.80532"
                        y3="-0.67829"
                        z3="-0.33255"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.86385"
                        y3="-2.98491"
                        z3="-0.90313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81545"
                        y3="-0.79401"
                        z3="-0.21994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.53035"
                        y3="-1.21356"
                        z3="-0.4251"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63373"
                        y3="-1.94313"
                        z3="-0.53423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.31001"
                        y3="0.48342"
                        z3="0.20374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99896"
                        y3="0.58563"
                        z3="0.07177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31115"
                        y3="1.7471"
                        z3="0.70933"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.46825"
                        y3="0.24377"
                        z3="-0.13201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.51307"
                        y3="2.47146"
                        z3="0.53262"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.79027"
                        y3="1.42583"
                        z3="0.71652"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.71317"
                        y3="-1.97646"
                        z3="-0.4849"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.20319"
                        y3="-3.16982"
                        z3="-1.07754"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.18053"
                        y3="1.30994"
                        z3="0.33403"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.90847"
                        y3="2.00416"
                        z3="1.70397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.02974"
                        y3="2.52382"
                        z3="-0.02201"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.31125"
                        y3="0.48918"
                        z3="0.53256"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.77182"
                        y3="0.4109"
                        z3="-1.17987"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.24852"
                        y3="-0.83824"
                        z3="-0.02103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.17188"
                        y3="2.56172"
                        z3="1.41521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.57065"
                        y3="2.99916"
                        z3="0.76677"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.99113"
                        y3="2.99488"
                        z3="-0.31453"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.38458"
                        y3="2.29446"
                        z3="1.02199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.13553"
                        y3="1.10904"
                        z3="-0.27753"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.01642"
                        y3="0.59912"
                        z3="1.40439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C9H14N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.12189999999993</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/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-11515.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=000297321.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000297321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 9 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 12 10 11 13 14 6 8 17 8 11 9 8 9 10 16 18 15 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3771 1.4706 1.2264 1.3676 1.477 1.4781 1.3765 1.4028 1.0105 1.3859 1.3411 1.3469 1.4245 1.4453 1.4338 1.0811 1.1239 1.5136 1.1034 1.1033 1.1011 1.1037 1.1097 1.1051 1.1052 1.1046 1.0959 1.0989 1.099</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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">10 11 11 13 6 6 8 8 4 8 8 9 4 4 5 6 6 7 1 1 2 3 3 5 1 1 1 15 15 19 3 3 3 21 21 22 3 3 3 24 24 25 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 13 14 14 8 17 17 11 9 9 10 10 5 7 7 7 16 16 2 7 7 5 18 18 15 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">116.3562 123.0596 119.7444 116.5299 112.0113 120.7312 127.2568 121.1299 106.5698 105.6283 129.1089 125.2626 116.5271 105.2475 138.2249 110.5431 124.0133 125.4436 119.5053 111.3139 129.1807 118.9892 116.0619 124.9305 103.6308 107.7502 107.6522 113.6898 113.6919 109.9025 110.7081 111.2538 110.3178 109.1884 107.9719 107.2819 110.17 111.7309 111.1451 107.4672 108.4095 107.7746 111.2858 111.3399 111.3301 108.073 108.0697 106.5393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">12 12 10 10 10 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 8 17 6 6 17 17 11 11 8 8 4 4 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">10 10 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 6 6 8 8 8 8 8 8 11 11 9 9 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">2 7 15 19 20 5 18 5 18 21 22 23 21 22 23 24 25 26 24 25 26 9 9 5 7 5 7 4 7 3 18 7 16 4 5 4 5 6 16 6 16 1 2 1 2 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">0.0075 -179.9587 -179.2294 -58.451 60.0361 3.7938 -177.6902 174.1084 -7.3756 -147.5884 90.8068 -28.1348 41.808 -79.7968 161.2616 127.6693 8.2864 -112.1452 -61.3981 179.219 58.7874 -0.0681 -179.7767 -179.7511 0.0446 -0.0659 179.7298 -179.0335 1.2623 176.562 -1.8119 0.0636 -179.9477 -0.0047 179.721 -179.8626 -0.137 -0.0371 179.9744 179.828 -0.1606 -179.8788 0.1592 0.2887 -179.6733 179.9423 -59.4165 59.3121 63.265 -176.0938 -57.3652 -63.4967 57.1446 175.8732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6268 LenP2D= 20579.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 178 RedAO= T EigKep= 1.43D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 12 out of a maximum of 141</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="81">0.00099 0.00581 0.00604 0.00747 0.00897 0.01624 0.01639 0.01649 0.01739 0.01793 0.01873 0.01995 0.02090 0.02184 0.02728 0.04553 0.05244 0.05401 0.05493 0.05725 0.05811 0.05955 0.07227 0.07275 0.07350 0.07429 0.11112 0.13276 0.13489 0.14596 0.15643 0.16000 0.16000 0.16000 0.16001 0.16012 0.16034 0.16066 0.16156 0.16381 0.21266 0.22023 0.22284 0.23917 0.24224 0.24982 0.25000 0.25003 0.25138 0.25915 0.28831 0.31073 0.31581 0.32689 0.33116 0.33119 0.33182 0.33244 0.33311 0.33320 0.33528 0.33797 0.33880 0.34127 0.34702 0.35184 0.35910 0.36070 0.37199 0.38791 0.40397 0.42777 0.45300 0.46198 0.47453 0.49986 0.51622 0.53564 0.57746 0.85174 0.89852</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.09625634D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00061041 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.65292 2.81656 2.40016 2.59050 2.77826 2.77541 2.63724 2.62164 1.92415 2.60808 2.50710 2.56613 2.72671 2.71760 2.74834 2.05519 2.08323 2.88355 2.08903 2.08894 2.09157 2.09185 2.07877 2.09268 2.08246 2.09258 2.08903 2.08534 2.08534 2.02090 2.12919 2.10476 2.04924 2.00454 2.09920 2.17945 2.14981 1.80114 1.83701 2.25422 2.19196 2.03080 1.81569 2.43669 1.96640 2.10120 2.21558 2.11432 1.94232 2.22655 2.11480 2.02179 2.14660 1.86074 1.89550 1.89559 1.96274 1.96315 1.88418 1.92782 1.92929 1.88560 1.89517 1.91383 1.91215 1.93349 1.91835 1.93267 1.89459 1.88899 1.89475 1.91699 1.93570 1.93526 1.89171 1.89164 1.89136 0.00023 -3.14126 3.14045 -1.02388 1.02105 -0.00050 3.14117 3.13862 -0.00290 -2.11241 2.07289 -0.01917 1.03158 -1.06631 3.12482 2.08712 -0.00659 -2.10000 -1.05683 3.13264 1.03923 -0.00083 3.14157 -3.14142 0.00070 -0.00067 3.14144 -3.14050 0.00031 -3.14139 0.00012 0.00062 -3.14101 -0.00027 -3.14114 3.14122 0.00035 -0.00023 3.14140 3.14146 -0.00009 -3.13989 0.00181 0.00158 -3.13990 3.13914 -1.05338 1.04885 1.06362 -3.12890 -1.02667 -1.06819 1.02247 3.12470</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">-0.00003 0.00001 -0.00007 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00007 0.00001 -0.00003 -0.00001 -0.00011 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">-0.00010 -0.00008 -0.00002 -0.00002 0.00003 0.00000 0.00014 -0.00007 -0.00001 -0.00012 -0.00002 0.00006 0.00012 -0.00009 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00013 0.00001 -0.00001 -0.00001 -0.00003 -0.00013 0.00016 0.00023 -0.00001 0.00001 -0.00006 0.00005 0.00010 0.00002 -0.00012 0.00001 -0.00014 0.00013 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00010 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00027 -0.00020 -0.00025 -0.00027 -0.00027 0.00002 0.00028 -0.00025 0.00001 -0.00080 -0.00080 -0.00080 -0.00053 -0.00054 -0.00054 -0.00016 -0.00016 -0.00014 -0.00042 -0.00042 -0.00040 0.00044 0.00030 -0.00005 -0.00040 0.00009 -0.00026 -0.00066 -0.00014 -0.00024 -0.00052 -0.00029 -0.00023 0.00019 -0.00029 0.00018 -0.00031 0.00006 0.00001 0.00008 0.00002 0.00022 -0.00029 0.00020 -0.00031 -0.00005 0.00001 -0.00011 -0.00005 0.00001 -0.00011 -0.00002 0.00004 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00004 0.00009 -0.00004 -0.00001 0.00003 0.00001 -0.00017 0.00007 -0.00003 0.00018 0.00011 -0.00003 -0.00015 0.00006 -0.00017 -0.00004 0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00011 0.00000 -0.00007 0.00006 0.00012 0.00012 -0.00024 -0.00031 -0.00010 -0.00003 0.00004 -0.00001 -0.00005 -0.00005 0.00010 0.00007 0.00001 -0.00007 -0.00011 0.00003 0.00008 -0.00004 0.00001 0.00003 -0.00004 -0.00004 -0.00009 0.00007 0.00003 0.00005 0.00007 -0.00001 -0.00004 -0.00010 0.00014 -0.00005 -0.00005 0.00008 0.00005 0.00000 -0.00004 -0.00005 -0.00012 0.00003 0.00005 -0.00001 0.00000 0.00005 0.00007 -0.00030 0.00060 0.00064 0.00063 0.00021 -0.00032 0.00051 -0.00002 0.00038 0.00047 0.00057 0.00009 0.00018 0.00028 0.00081 0.00078 0.00075 0.00109 0.00107 0.00104 0.00066 0.00028 -0.00041 -0.00054 -0.00001 -0.00014 0.00005 0.00024 -0.00041 0.00017 -0.00050 -0.00026 0.00019 0.00001 0.00020 0.00002 0.00021 -0.00006 0.00020 -0.00007 0.00018 -0.00022 0.00020 -0.00020 0.00014 0.00007 0.00019 0.00017 0.00010 0.00022 0.00003 -0.00004 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">-0.00005 0.00001 -0.00006 -0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00006 0.00009 0.00002 -0.00003 -0.00002 -0.00022 -0.00003 0.00010 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00001 -0.00007 0.00006 0.00009 -0.00001 -0.00008 -0.00008 -0.00011 -0.00002 -0.00001 0.00004 0.00006 -0.00003 -0.00003 0.00008 -0.00014 0.00006 -0.00013 0.00005 0.00008 -0.00009 0.00006 0.00003 -0.00005 -0.00003 -0.00006 0.00005 0.00004 0.00004 0.00005 -0.00003 0.00000 -0.00008 0.00012 -0.00006 0.00000 0.00009 0.00005 -0.00003 -0.00004 -0.00007 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00035 -0.00049 0.00035 0.00037 0.00037 0.00023 -0.00004 0.00026 -0.00002 -0.00041 -0.00033 -0.00024 -0.00044 -0.00035 -0.00026 0.00064 0.00062 0.00062 0.00067 0.00065 0.00064 0.00109 0.00058 -0.00046 -0.00094 0.00008 -0.00040 -0.00061 0.00011 -0.00064 -0.00035 -0.00079 -0.00049 0.00038 -0.00029 0.00038 -0.00029 0.00027 -0.00006 0.00027 -0.00005 0.00040 -0.00050 0.00040 -0.00051 0.00008 0.00007 0.00008 0.00012 0.00011 0.00012 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.65287 2.81657 2.40010 2.59047 2.77832 2.77542 2.63722 2.62163 1.92412 2.60814 2.50719 2.56616 2.72667 2.71758 2.74812 2.05515 2.08333 2.88350 2.08901 2.08893 2.09155 2.09185 2.07881 2.09268 2.08246 2.09257 2.08903 2.08529 2.08529 2.02092 2.12920 2.10468 2.04930 2.00462 2.09919 2.17937 2.14973 1.80103 1.83698 2.25420 2.19200 2.03086 1.81566 2.43667 1.96648 2.10107 2.21564 2.11420 1.94237 2.22662 2.11470 2.02185 2.14663 1.86069 1.89547 1.89553 1.96280 1.96319 1.88422 1.92787 1.92926 1.88560 1.89509 1.91395 1.91209 1.93349 1.91844 1.93272 1.89456 1.88895 1.89469 1.91697 1.93572 1.93530 1.89170 1.89163 1.89134 0.00057 3.14143 3.14080 -1.02351 1.02141 -0.00027 3.14112 3.13888 -0.00291 -2.11283 2.07256 -0.01941 1.03114 -1.06666 3.12455 2.08777 -0.00597 -2.09938 -1.05616 3.13328 1.03988 0.00026 -3.14103 3.14131 -0.00024 -0.00059 3.14104 -3.14111 0.00042 3.14115 -0.00023 -0.00017 -3.14150 0.00011 -3.14142 -3.14158 0.00007 0.00004 3.14135 -3.14145 -0.00015 -3.13949 0.00131 0.00198 -3.14041 3.13922 -1.05331 1.04893 1.06374 -3.12879 -1.02655 -1.06819 1.02246 3.12470</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">0.000109 0.000020 0.002316 0.000610</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">-2.067017e-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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 9 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 12 10 11 13 14 6 8 17 8 11 9 8 9 10 16 18 15 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4039 1.4905 1.2701 1.3708 1.4702 1.4687 1.3956 1.3873 1.0182 1.3801 1.3267 1.3579 1.4429 1.4381 1.4544 1.0876 1.1024 1.5259 1.1055 1.1054 1.1068 1.107 1.1 1.1074 1.102 1.1073 1.1055 1.1035 1.1035</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 =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">10 11 11 13 6 6 8 8 4 8 8 9 4 4 5 6 6 7 1 1 2 3 3 5 1 1 1 15 15 19 3 3 3 21 21 22 3 3 3 24 24 25 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 13 14 14 8 17 17 11 9 9 10 10 5 7 7 7 16 16 2 7 7 5 18 18 15 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">115.7889 121.9933 120.5936 117.4129 114.8514 120.2754 124.8731 123.175 103.1978 105.2528 129.1571 125.5901 116.3563 104.0314 139.6122 112.6665 120.3901 126.9434 121.1418 111.2866 127.5717 121.1689 115.8401 122.991 106.6123 108.6044 108.6092 112.4569 112.4804 107.9555 110.4559 110.5402 108.0369 108.5853 109.6543 109.5583 110.7809 109.9133 110.7341 108.5518 108.2311 108.5615 109.8354 110.9073 110.8824 108.3872 108.3828 108.3671</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">12 12 10 10 10 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 8 17 6 6 17 17 11 11 8 8 4 4 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">10 10 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 6 6 8 8 8 8 8 8 11 11 9 9 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 7 15 19 20 5 18 5 18 21 22 23 21 22 23 24 25 26 24 25 26 9 9 5 7 5 7 4 7 3 18 7 16 4 5 4 5 6 16 6 16 1 2 1 2 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">0.013 180.019 179.9343 -58.6639 58.5018 -0.0288 179.9757 179.8295 -0.166 -121.0323 118.7677 -1.0986 59.1051 -61.0949 179.0388 119.5834 -0.3777 -120.321 -60.552 179.487 59.5436 -0.0475 -180.0014 180.01 0.04 -0.0386 179.9914 -179.9374 0.0177 180.0116 0.0067 0.0354 -179.9669 -0.0153 -179.9738 -180.0212 0.0203 -0.0132 179.9892 -180.0076 -0.0053 -179.9026 0.1039 0.0904 -179.9031 179.8595 -60.3542 60.0946 60.9411 -179.2726 -58.8238 -61.2029 58.5834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.684712"
                                 y3="0.486341"
                                 z3="0.284166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.686542"
                                 y3="1.502117"
                                 z3="0.48207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.278413"
                                 y3="1.046973"
                                 z3="0.21532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.440879"
                                 y3="-2.551176"
                                 z3="-0.838272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.805322"
                                 y3="-0.678294"
                                 z3="-0.332552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.863845"
                                 y3="-2.984905"
                                 z3="-0.903126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.815454"
                                 y3="-0.794012"
                                 z3="-0.219944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.530349"
                                 y3="-1.213562"
                                 z3="-0.425099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.633725"
                                 y3="-1.943127"
                                 z3="-0.534234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.310011"
                                 y3="0.483415"
                                 z3="0.203739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.998955"
                                 y3="0.585627"
                                 z3="0.07177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.311153"
                                 y3="1.747104"
                                 z3="0.709328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.468247"
                                 y3="0.243768"
                                 z3="-0.132008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.513073"
                                 y3="2.471455"
                                 z3="0.532617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.790266"
                                 y3="1.425826"
                                 z3="0.71652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.713165"
                                 y3="-1.976457"
                                 z3="-0.484902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.203188"
                                 y3="-3.169819"
                                 z3="-1.077544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.18053"
                                 y3="1.30994"
                                 z3="0.334032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.908471"
                                 y3="2.004158"
                                 z3="1.703968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.029739"
                                 y3="2.523817"
                                 z3="-0.022009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.311252"
                                 y3="0.489179"
                                 z3="0.532555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.771819"
                                 y3="0.410895"
                                 z3="-1.179874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.248518"
                                 y3="-0.838239"
                                 z3="-0.021029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.171885"
                                 y3="2.561717"
                                 z3="1.415214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.570652"
                                 y3="2.999156"
                                 z3="0.766768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.991133"
                                 y3="2.99488"
                                 z3="-0.314532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.38458"
                                 y3="2.294459"
                                 z3="1.021994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.135529"
                                 y3="1.109044"
                                 z3="-0.277527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.016422"
                                 y3="0.599118"
                                 z3="1.40439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8310967 0.3442963 0.2449967</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">1.13234 0.85931 0.94720 0.89082 1.05498 1.13554 1.25081 0.21267 0.33469 0.45307 1.13239 0.85930 0.96197 0.85294 1.24320 1.11860 1.06510 0.39911 0.28055 0.39547 1.15919 0.83116 0.82465 0.67077 0.96337 0.96158 1.14807 0.05680 0.07581 0.38295 1.15924 0.83101 0.83900 0.73242 0.95382 0.99555 1.13170 0.12159 0.22222 0.41879 1.15956 0.83056 0.86611 0.72321 1.02605 0.99913 0.95502 0.20203 0.05369 0.31026 1.15997 0.83018 0.90364 0.78047 0.80388 1.12039 0.92287 -0.05335 0.24911 0.29358 1.17416 0.81405 0.74258 0.44234 0.88582 0.90045 0.89236 -0.08040 0.00313 0.26021 1.17439 0.81408 0.77000 0.28708 0.91142 0.81800 0.82209 0.10873 -0.01518 0.17873 1.17437 0.81410 0.76572 0.54495 0.96199 0.84023 0.79847 0.14346 0.13564 0.21809 1.17449 0.81384 0.80306 0.16592 0.80996 0.92012 0.77398 0.04734 0.06610 0.15110 1.17448 0.81427 0.78161 0.43279 0.88706 0.90637 0.75257 0.06745 0.11780 0.18803 1.17442 0.81420 0.75242 0.58961 0.87241 0.76098 0.95267 0.04566 0.07314 0.18769 1.17424 0.81442 0.73389 0.69725 0.82511 0.92427 0.94108 0.12693 0.18950 0.19926 1.17426 0.81439 0.73503 0.69626 0.96309 0.77765 0.94558 0.20939 0.08563 0.20379 1.17420 0.81433 0.72722 0.67468 0.86744 0.92772 0.93670 0.11965 0.21387 0.23015 0.51248 0.20554 0.49148 0.17521 0.48645 0.20709 0.51413 0.26269 0.51435 0.26287 0.51248 0.26819 0.51042 0.25190 0.50142 0.22289 0.51131 0.25522 0.50879 0.24514 0.51124 0.25653 0.51174 0.27883 0.51050 0.25753 0.51044 0.25745</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3704 3.6031 0.8795</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0115</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.8261 -89.2185 -89.9442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3676 -2.3497 0.1251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.1701 -8.2222 -8.9479 -2.3676 -2.3497 0.1251</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.8641 17.5193 0.8890 32.6862 35.4775 9.7796 0.1167 0.2058 5.5759 8.4032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3495.3184 -1567.2503 -261.3377 -4.3894 83.0572 -120.0806 -225.6336 81.1359 -220.4824 -808.2235 -691.5077 -299.2139 -41.2938 -0.5325 -22.3563</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="O"
                                 id="a1"
                                 x3="-2.754052"
                                 y3="0.446926"
                                 z3="0.291088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.703741"
                                 y3="1.535383"
                                 z3="0.490482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.342406"
                                 y3="1.074554"
                                 z3="0.122571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.473452"
                                 y3="-2.53287"
                                 z3="-0.78057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.826875"
                                 y3="-0.669137"
                                 z3="-0.307063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.824111"
                                 y3="-3.040986"
                                 z3="-0.856478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.816676"
                                 y3="-0.809276"
                                 z3="-0.195686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.557308"
                                 y3="-1.203681"
                                 z3="-0.39217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.593568"
                                 y3="-1.981173"
                                 z3="-0.49769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.352504"
                                 y3="0.47831"
                                 z3="0.216828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.063555"
                                 y3="0.585959"
                                 z3="0.051894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.410077"
                                 y3="1.719362"
                                 z3="0.705822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.512754"
                                 y3="0.24223"
                                 z3="-0.19206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.58971"
                                 y3="2.46726"
                                 z3="0.517846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.912494"
                                 y3="1.4528"
                                 z3="0.714916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.67654"
                                 y3="-2.074466"
                                 z3="-0.462342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2708"
                                 y3="-3.125963"
                                 z3="-1.002484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.262285"
                                 y3="1.297796"
                                 z3="0.309839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.025987"
                                 y3="2.005782"
                                 z3="1.702061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.125824"
                                 y3="2.512387"
                                 z3="-0.009903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.192208"
                                 y3="0.184803"
                                 z3="0.679762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.07214"
                                 y3="0.666301"
                                 z3="-1.047983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.154732"
                                 y3="-0.765643"
                                 z3="-0.449141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.208138"
                                 y3="2.511358"
                                 z3="1.435416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.632824"
                                 y3="2.976993"
                                 z3="0.715129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.121447"
                                 y3="3.0141"
                                 z3="-0.28492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.453851"
                                 y3="2.367181"
                                 z3="1.019702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.266011"
                                 y3="1.156858"
                                 z3="-0.287675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.164597"
                                 y3="0.646249"
                                 z3="1.424608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.329865 0.000000 6.130997 4.088891 0.000000 4.521550 4.421769 4.696815 0.000000 4.752712 3.449638 2.349868 2.351482 0.000000 4.148145 4.771995 5.937682 1.395568 3.599340 0.000000 2.359750 2.445610 4.576906 2.230985 2.649605 2.327494 0.000000 3.762506 3.141941 3.634844 1.387310 1.380139 2.345119 1.442911 0.000000 2.804382 3.759579 5.838324 2.158000 3.668406 1.357939 1.438092 2.289518 0.000000 1.403865 1.270111 4.733558 3.660071 3.420460 3.717073 1.454359 2.616745 2.572490 0.000000 4.825545 2.958326 1.370832 3.598406 1.326700 4.724244 3.209939 2.380922 4.501862 3.421732 0.000000 1.490458 2.721116 6.808230 5.947490 5.844358 5.638165 3.732621 5.048753 4.294426 2.452128 5.627866 0.000000 7.285726 5.417557 1.470193 4.935938 2.838619 6.301037 5.432172 4.216190 6.505697 5.884230 2.485203 8.109214 0.000000 6.661568 4.393503 1.468684 6.033097 3.691212 7.191061 5.537243 4.847619 6.905522 5.335917 2.466891 7.042138 2.511322 0.000000 2.418736 4.215542 8.284765 6.865163 7.139058 6.275211 4.766751 6.180717 4.927256 3.724413 7.060898 1.525908 9.545857 8.564779 0.000000 2.632695 4.222655 6.818076 3.199039 4.720149 2.126264 2.265150 3.349770 1.087558 2.954829 5.459927 4.036807 7.558179 7.800893 4.339013 0.000000 5.535187 5.277869 4.816808 1.018218 2.613202 2.101711 3.221104 2.139327 3.125694 4.621604 3.939358 6.950258 4.744657 6.242827 7.883378 4.120545 0.000000 4.105520 1.988552 2.100431 4.060204 2.137324 4.953622 3.002896 2.692062 4.422627 2.741774 1.102398 4.708023 3.454225 2.613010 6.189993 5.242400 4.614315 0.000000 2.120100 2.661208 6.627097 6.245710 5.894238 6.071593 4.050562 5.246566 4.773524 2.709176 5.535557 1.105466 7.970597 6.736674 2.199808 4.631974 7.218847 4.563859 0.000000 2.120127 2.659212 6.627437 6.245264 5.894033 6.070792 4.049707 5.246022 4.772611 2.708051 5.535756 1.105419 7.970863 6.736390 2.200063 4.630958 7.218483 4.564314 1.788138 0.000000 7.960077 6.051620 2.126942 5.637816 3.609501 6.997273 6.153152 4.955726 7.219736 6.567625 3.216148 8.738126 1.106810 2.793533 10.184010 8.265947 5.400792 4.101206 8.479374 8.665041 0.000000 7.942954 6.040115 2.128109 5.608399 3.586656 6.967526 6.130407 4.930582 7.193303 6.550659 3.204336 8.725410 1.106957 2.809426 10.169529 8.239953 5.369686 4.093588 8.656594 8.467128 1.797598 0.000000 7.053337 5.457323 2.091185 4.096921 2.334185 5.489261 4.978056 3.624443 5.875613 5.685119 2.539860 8.045839 1.100036 3.421400 9.406972 6.955535 3.767541 3.633192 7.991946 7.996556 1.803919 1.802974 0.000000 7.351425 5.096271 2.130131 6.656028 4.338455 7.836123 6.239860 5.519977 7.588117 6.044747 3.196956 7.693943 2.808987 1.107399 9.210081 8.487052 6.808134 3.379010 7.256671 7.475021 2.636715 3.212165 3.780627 0.000000 5.966530 3.641617 2.115162 6.103982 3.871524 7.115927 5.202352 4.797074 6.626970 4.730175 2.545779 6.172388 3.440357 1.101989 7.697726 7.422468 6.484703 2.205071 5.825756 5.822676 3.787879 3.794486 4.204647 1.793668 0.000000 7.361702 5.105907 2.129505 6.657508 4.339560 7.838959 6.245897 5.523067 7.593380 6.053603 3.200661 7.705956 2.800894 1.107344 9.222224 8.493386 6.807456 3.387365 7.486695 7.269820 3.175226 2.645419 3.783456 1.794386 1.793732 0.000000 3.392223 4.851341 8.935876 7.898380 7.999282 7.362257 5.750691 7.132915 6.009363 4.586229 7.785936 2.166842 10.262407 9.058029 1.105466 5.444093 8.915425 6.837688 2.547695 2.549683 10.872760 10.861161 10.212589 9.672003 8.115353 9.685395 0.000000 2.673744 4.643610 8.618580 6.840941 7.324183 6.138070 4.865257 6.284433 4.835099 4.003809 7.359604 2.178976 9.821910 8.988315 1.103514 4.144554 7.847509 6.557098 3.114069 2.548532 10.547756 10.377672 9.616261 9.724361 8.167625 9.569415 1.791480 0.000000 2.671202 4.643531 8.616719 6.837924 7.321858 6.135053 4.862954 6.281967 4.832269 4.002373 7.357592 2.178661 9.819774 8.987558 1.103514 4.141654 7.844405 6.555306 2.549306 3.113982 10.393803 10.531139 9.610113 9.556511 8.169180 9.734465 1.791431 1.789670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8289260 0.3310874 0.2380328</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6246 LenP2D= 20438.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 178 RedAO= T EigKep= 1.52D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 172 173 173 173 173 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-719.625339309445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.709531685271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084192375826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.799327222959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089795537688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.227914594704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.571412628255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.818719765335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.590805170631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.876039463462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057319698127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878005671061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001966207599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878323446848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317775788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878339246330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015799482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878348292072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009045742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349092159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000800087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878348878115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000214044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349295669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349333576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349346227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349346818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349346864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.878349346871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-719.878349347</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.169123834576e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.643253247579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225385091685e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   402653184 MDV=   275631043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631043 LenY=   275598918</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.32600797e+00 1.41755390e+00 3.46007052e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014115833 -0.013936191 -0.003379044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037113943 0.052018334 0.013824419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005066481 0.010148798 0.000021861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011930011 0.025633447 0.008439662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005633408 0.009504784 0.003683009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014283013 -0.026215267 -0.007277969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002790546 -0.013751999 -0.004122451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018657284 -0.004847194 -0.003190707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016499410 0.011507781 0.002702480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022378504 -0.032495370 -0.008792768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078091 -0.007899798 -0.000002599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000274621 -0.002775794 -0.000781315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004419612 -0.009513119 0.001852397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041898 -0.001197906 0.002626230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007880866 0.001030935 0.000832893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003738925 -0.004799309 -0.001323423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005310829 -0.002475068 -0.001048601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008387697 -0.010267227 -0.003811116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001410350 0.004266876 0.000469382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001287954 0.003913822 0.002118801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378997 0.003799305 0.001519417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869173 0.001730448 -0.002287818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271134 0.006301465 -0.000488284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001396413 -0.000049280 0.000213170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380084 -0.004298409 -0.001421423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357596 0.000274834 -0.001752317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878362 0.005330961 0.001807571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586277 0.000662323 -0.003985545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169112 -0.001602180 0.003554088</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052018334</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010796118</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">-719.887773638984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787159206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013520222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787167944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787229258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787249441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787251730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787251816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787251820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887787251846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-719.887787252</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.165748984937e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.624227082407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.216059294139e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   402653184 MDV=   275631043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631043 LenY=   275598918</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.790768 -18.746314 -14.055797 -14.049676 -14.016341 -13.990006 -10.020234 -9.977994 -9.969484 -9.948334 -9.943899 -9.931757 -9.916320 -9.908325 -9.889864 -0.991126 -0.953324 -0.912334 -0.899890 -0.835336 -0.744248 -0.718632 -0.690039 -0.672855 -0.649630 -0.602716 -0.557121 -0.542518 -0.531186 -0.494666 -0.493066 -0.460177 -0.433567 -0.430144 -0.426393 -0.419420 -0.407950 -0.393674 -0.381227 -0.372615 -0.371001 -0.368068 -0.359379 -0.352239 -0.348474 -0.342824 -0.322587 -0.312189 -0.292404 -0.248069 -0.243780 -0.238288 -0.227688 -0.224565 -0.204905 -0.177622 -0.065791 -0.031173 0.008947 0.063286 0.066566 0.080161 0.085134 0.088187 0.091899 0.094203 0.110694 0.119163 0.122391 0.139236 0.146980 0.152030 0.162822 0.167593 0.169317 0.177266 0.183863 0.187894 0.192846 0.194584 0.199186 0.202172 0.207611 0.221095 0.238430 0.250142 0.256693 0.268093 0.271084 0.275731 0.283609 0.287244 0.294014 0.296255 0.301814 0.303790 0.324526 0.329964 0.330477 0.350818 0.356738 0.362260 0.385343 0.396559 0.403323 0.419044 0.425778 0.444344 0.458000 0.476748 0.489041 0.489996 0.491544 0.524353 0.543400 0.554140 0.560313 0.571245 0.581903 0.607135 0.625076 0.644613 0.659714 0.692809 0.705786 0.746028 0.755968 0.787968 0.802661 0.826838 0.844749 0.846889 0.857444 0.864192 0.889161 0.903700 0.916438 0.957185 0.977996 0.991553 1.008617 1.013393 1.040027 1.048890 1.070507 1.080471 1.085625 1.089923 1.092064 1.115326 1.128568 1.159539 1.197219 1.244048 1.266617 1.279547 1.313854 1.385994 1.433258 1.457721 1.512761 1.713939 1.784996 22.309193 22.458344 22.498399 22.517428 22.565317 22.586246 22.594720 22.628839 22.715823 31.433050 31.473255 31.505393 31.557766 41.526702 41.577357</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.115767 29.117303 22.044465 22.047116 22.049188 22.045739 15.957033 15.956830 15.956330 15.959804 15.957650 15.957341 15.953812 15.953110 15.956611 2.464178 1.907700 2.779365 1.912980 1.996640 1.968881 1.771527 1.596902 1.459628 1.711437 1.681974 1.630480 1.534348 1.712887 1.369019 1.702919 1.444425 1.020562 1.768164 1.106412 1.652506 1.726878 1.180026 1.870349 1.321049 1.028564 1.444310 1.434710 1.166981 1.495212 1.321860 1.324048 1.219899 2.103189 1.568529 2.177537 2.030045 2.158140 1.595034 2.112012 1.788042 1.993706 2.017103 1.902565 2.158085 1.326115 1.615520 1.271355 1.387022 2.036389 1.183803 1.192017 1.357008 1.506476 1.373496 1.454654 0.971012 1.430448 0.958812 1.060640 1.467765 1.523581 1.567284 1.944527 1.225118 1.521263 1.756398 1.588703 1.572966 1.756445 1.065221 1.685937 1.377961 1.618866 1.431038 1.444573 2.037433 1.899458 1.146551 1.539231 1.354029 2.485419 2.224174 1.344458 1.686760 2.365395 2.172069 1.413549 1.927077 2.011309 1.407185 1.920402 2.698827 3.200065 2.315825 1.589891 2.947341 3.011696 2.305626 2.005689 2.726568 2.098291 1.999594 1.943731 2.174751 2.192345 2.735823 2.187172 2.816012 2.383681 2.614125 2.592322 2.439375 2.694774 2.608679 2.829914 2.739504 2.956601 3.020854 2.790037 2.761236 2.996955 2.953922 2.867654 2.930606 2.524403 2.554809 2.609119 2.797022 2.471458 2.654016 2.637501 2.538906 2.686337 2.665329 2.765979 2.745238 2.890171 2.807805 3.352224 2.717298 3.289551 3.999604 3.540583 3.574830 3.964734 5.021315 5.364327 57.411404 57.395263 57.404312 57.393670 57.396556 57.399978 57.401466 57.384062 57.387296 80.090405 80.074530 80.047908 80.069339 105.849138 105.839667</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.165748984937D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1947.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T17:35:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.271442 -0.308644 -0.074345 -0.405342 -0.125619 -0.010729 -0.034699 0.130660 -0.397025 0.274103 -0.122427 -0.223209 -0.625955 -0.605071 -0.685949 0.281979 0.333312 0.306465 0.223184 0.222778 0.219337 0.237680 0.275691 0.233477 0.246070 0.232225 0.209427 0.231962 0.232104</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="51">-13.99001 -10.02023 -9.97799 -9.96948 -9.94833 -9.94390 -9.93176 -9.91632 -9.90833 -9.88986 -0.99113 -0.95332 -0.91233 -0.89989 -0.83534 -0.74425 -0.71863 -0.69004 -0.67285 -0.64963 -0.60272 -0.55712 -0.54252 -0.53119 -0.49467 -0.49307 -0.46018 -0.43357 -0.43014 -0.42639 -0.41942 -0.40795 -0.39367 -0.38123 -0.37261 -0.37100 -0.36807 -0.35938 -0.35224 -0.34847 -0.34282 -0.32259 -0.31219 -0.29240 -0.24807 -0.24378 -0.23829 -0.22769 -0.22457 -0.20491 -0.17762</array>
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                           <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">5   N  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">6   N  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">7   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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  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">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13240 0.85927 0.95020 0.90367 1.03312 1.12983 1.25085 0.22097 0.34411 0.45686 1.13249 0.85922 0.96667 0.86995 1.22510 1.10173 1.06014 0.40831 0.29514 0.40657 1.15917 0.83118 0.82372 0.66523 0.96422 0.96937 1.14642 0.06234 0.07371 0.38162 1.15926 0.83100 0.83902 0.74006 0.95699 0.99112 1.12696 0.14121 0.21114 0.41935 1.15948 0.83064 0.86169 0.69919 1.02559 1.01617 0.96086 0.20329 0.05354 0.31305 1.16009 0.83005 0.91233 0.80403 0.78981 1.09964 0.92407 -0.04401 0.24211 0.29814 1.17420 0.81407 0.74214 0.45312 0.87668 0.89405 0.88990 -0.07923 -0.02248 0.26092 1.17438 0.81412 0.76963 0.28441 0.90797 0.82292 0.82202 0.10142 -0.01898 0.17631 1.17439 0.81409 0.76667 0.54855 0.95880 0.84323 0.79237 0.14059 0.13033 0.21973 1.17460 0.81386 0.80041 0.23257 0.79244 0.90250 0.75693 0.05025 0.06435 0.16227 1.17443 0.81430 0.78052 0.41412 0.88943 0.91452 0.75829 0.06628 0.12288 0.18786 1.17444 0.81422 0.75033 0.59461 0.86586 0.75635 0.95244 0.04621 0.08052 0.18496 1.17423 0.81440 0.73307 0.70491 0.83483 0.92146 0.93877 0.12643 0.18449 0.19710 1.17426 0.81440 0.73553 0.69454 0.96557 0.78314 0.94024 0.19988 0.08550 0.20062 1.17422 0.81436 0.72611 0.68199 0.86009 0.92479 0.93423 0.11812 0.20931 0.23221 0.51090 0.21077 0.48926 0.17827 0.49881 0.19373 0.51332 0.26338 0.51332 0.26329 0.51011 0.26471 0.51001 0.26372 0.50328 0.21071 0.51004 0.25913 0.51013 0.24448 0.51004 0.25947 0.50768 0.28427 0.50880 0.26117 0.50877 0.26115</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.281290 -0.325310 -0.076966 -0.416105 -0.123514 -0.016253 -0.003378 0.145807 -0.388749 0.249832 -0.122625 -0.219935 -0.629687 -0.593681 -0.675429 0.278330 0.332469 0.307455 0.223304 0.223397 0.225176 0.226270 0.286015 0.230832 0.245392 0.230483 0.208048 0.230029 0.230079</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34555372e+00 1.39719686e+00 3.36771660e-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">3.4201 3.5513 0.8560</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0041</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4238 -89.9572 -90.0248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2442 -2.2942 0.1949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3782 -9.1553 -9.2229 -2.2442 -2.2942 0.1949</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.7116 20.7556 0.6071 29.6898 39.7456 9.6724 -0.0585 0.4182 5.1199 6.8871</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3632.7720 -1600.6987 -252.2762 -4.3047 88.2701 -110.5435 -220.3028 103.1716 -211.7118 -821.7429 -709.7920 -302.2558 -37.5353 4.0874 -20.1533</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-719.8877873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.186E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.089E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.6637077,-6.8067141,-6.8569936,-1.6685182,-1.7056654,0.144883</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3455537 1.3971969 0.3367717</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.7540522"
                        y3="0.44692617"
                        z3="0.29108784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038325 0.000019581 0.000005102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000056941 -0.000057094 0.000008617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013464 -0.000021617 -0.000001069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041991 0.000021322 -0.000068274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000044118 -0.000045791 -0.000033833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011006 -0.000064825 0.000056692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000039422 0.000086791 0.000021916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017990 -0.000041703 0.000097986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015220 0.000050091 -0.000007452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000071765 -0.000052576 -0.000071156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024753 0.000079929 0.000003119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000029228 0.000026822 0.000017669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019936 -0.000012358 0.000025940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021935 -0.000014410 -0.000002920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016658 -0.000019627 -0.000005364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016266 -0.000012830 -0.000016177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011376 0.000020084 -0.000010332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032500 0.000030356 0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002523 -0.000009539 -0.000007439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001276 -0.000012900 -0.000005889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005997 0.000004445 -0.000012956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000059 0.000003741 0.000007411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004518 -0.000016408 -0.000010618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004844 0.000008312 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005068 0.000013910 0.000005513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008694 0.000007918 0.000004593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002621 -0.000003366 -0.000003763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003407 -0.000000595 0.000019597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000542 0.000012337 -0.000018803</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.70374116"
                        y3="1.53538283"
                        z3="0.49048213"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.3424065"
                        y3="1.07455372"
                        z3="0.12257123"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.4734517"
                        y3="-2.53287023"
                        z3="-0.7805699"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.82687503"
                        y3="-0.66913694"
                        z3="-0.30706279"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.82411056"
                        y3="-3.04098554"
                        z3="-0.85647822"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81667575"
                        y3="-0.80927636"
                        z3="-0.19568601"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.55730758"
                        y3="-1.20368144"
                        z3="-0.39216974"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59356796"
                        y3="-1.98117253"
                        z3="-0.49768952"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35250357"
                        y3="0.47831046"
                        z3="0.21682751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06355526"
                        y3="0.58595933"
                        z3="0.05189398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41007678"
                        y3="1.71936184"
                        z3="0.70582188"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.51275354"
                        y3="0.24222984"
                        z3="-0.19205995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58971012"
                        y3="2.46726032"
                        z3="0.51784574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9124943"
                        y3="1.45279998"
                        z3="0.71491558"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.67653999"
                        y3="-2.07446609"
                        z3="-0.46234244"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.27079983"
                        y3="-3.12596273"
                        z3="-1.00248363"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26228488"
                        y3="1.29779619"
                        z3="0.30983865"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.02598714"
                        y3="2.00578202"
                        z3="1.70206121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.12582383"
                        y3="2.51238666"
                        z3="-0.0099033"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.19220774"
                        y3="0.18480265"
                        z3="0.67976157"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.0721403"
                        y3="0.66630121"
                        z3="-1.04798278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.15473232"
                        y3="-0.76564333"
                        z3="-0.44914085"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20813784"
                        y3="2.51135772"
                        z3="1.43541601"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.63282384"
                        y3="2.97699321"
                        z3="0.7151294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12144671"
                        y3="3.01410011"
                        z3="-0.28491953"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.45385139"
                        y3="2.36718129"
                        z3="1.01970213"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.2660107"
                        y3="1.15685844"
                        z3="-0.28767491"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.16459688"
                        y3="0.64624921"
                        z3="1.42460772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.12189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297321</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.75405"
                        y3="0.44693"
                        z3="0.29109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.70374"
                        y3="1.53538"
                        z3="0.49048"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.34241"
                        y3="1.07455"
                        z3="0.12257"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.47345"
                        y3="-2.53287"
                        z3="-0.78057"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.82688"
                        y3="-0.66914"
                        z3="-0.30706"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.82411"
                        y3="-3.04099"
                        z3="-0.85648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81668"
                        y3="-0.80928"
                        z3="-0.19569"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.55731"
                        y3="-1.20368"
                        z3="-0.39217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59357"
                        y3="-1.98117"
                        z3="-0.49769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3525"
                        y3="0.47831"
                        z3="0.21683"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06356"
                        y3="0.58596"
                        z3="0.05189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41008"
                        y3="1.71936"
                        z3="0.70582"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.51275"
                        y3="0.24223"
                        z3="-0.19206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58971"
                        y3="2.46726"
                        z3="0.51785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.91249"
                        y3="1.4528"
                        z3="0.71492"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.67654"
                        y3="-2.07447"
                        z3="-0.46234"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2708"
                        y3="-3.12596"
                        z3="-1.00248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26229"
                        y3="1.2978"
                        z3="0.30984"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.02599"
                        y3="2.00578"
                        z3="1.70206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.12582"
                        y3="2.51239"
                        z3="-0.0099"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.19221"
                        y3="0.1848"
                        z3="0.67976"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.07214"
                        y3="0.6663"
                        z3="-1.04798"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.15473"
                        y3="-0.76564"
                        z3="-0.44914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20814"
                        y3="2.51136"
                        z3="1.43542"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.63282"
                        y3="2.97699"
                        z3="0.71513"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12145"
                        y3="3.0141"
                        z3="-0.28492"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.45385"
                        y3="2.36718"
                        z3="1.0197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.26601"
                        y3="1.15686"
                        z3="-0.28768"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.1646"
                        y3="0.64625"
                        z3="1.42461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C9H14N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.12189999999993</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/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-17538.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=000297321-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=3GB</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">000297321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000118 0.000036 0.037579 0.007706</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">-1.743831e-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">971.7050742488</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.754052"
                                 y3="0.446926"
                                 z3="0.291088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.703741"
                                 y3="1.535383"
                                 z3="0.490482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.342406"
                                 y3="1.074554"
                                 z3="0.122571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.473452"
                                 y3="-2.53287"
                                 z3="-0.78057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.826875"
                                 y3="-0.669137"
                                 z3="-0.307063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.824111"
                                 y3="-3.040986"
                                 z3="-0.856478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.816676"
                                 y3="-0.809276"
                                 z3="-0.195686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.557308"
                                 y3="-1.203681"
                                 z3="-0.39217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.593568"
                                 y3="-1.981173"
                                 z3="-0.49769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.352504"
                                 y3="0.47831"
                                 z3="0.216828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.063555"
                                 y3="0.585959"
                                 z3="0.051894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.410077"
                                 y3="1.719362"
                                 z3="0.705822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.512754"
                                 y3="0.24223"
                                 z3="-0.19206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.58971"
                                 y3="2.46726"
                                 z3="0.517846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.912494"
                                 y3="1.4528"
                                 z3="0.714916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.67654"
                                 y3="-2.074466"
                                 z3="-0.462342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2708"
                                 y3="-3.125963"
                                 z3="-1.002484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.262285"
                                 y3="1.297796"
                                 z3="0.309839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.025987"
                                 y3="2.005782"
                                 z3="1.702061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.125824"
                                 y3="2.512387"
                                 z3="-0.009903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.192208"
                                 y3="0.184803"
                                 z3="0.679762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.07214"
                                 y3="0.666301"
                                 z3="-1.047983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.154732"
                                 y3="-0.765643"
                                 z3="-0.449141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.208138"
                                 y3="2.511358"
                                 z3="1.435416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.632824"
                                 y3="2.976993"
                                 z3="0.715129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.121447"
                                 y3="3.0141"
                                 z3="-0.28492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.453851"
                                 y3="2.367181"
                                 z3="1.019702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.266011"
                                 y3="1.156858"
                                 z3="-0.287675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.164597"
                                 y3="0.646249"
                                 z3="1.424608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.329865 0.000000 6.130996 4.088891 0.000000 4.521550 4.421769 4.696815 0.000000 4.752712 3.449638 2.349868 2.351481 0.000000 4.148145 4.771996 5.937682 1.395569 3.599340 0.000000 2.359750 2.445610 4.576906 2.230985 2.649605 2.327495 0.000000 3.762506 3.141941 3.634843 1.387310 1.380138 2.345120 1.442911 0.000000 2.804382 3.759580 5.838324 2.158000 3.668407 1.357938 1.438093 2.289519 0.000000 1.403865 1.270112 4.733558 3.660071 3.420460 3.717073 1.454358 2.616745 2.572490 0.000000 4.825545 2.958326 1.370832 3.598405 1.326700 4.724244 3.209939 2.380921 4.501862 3.421732 0.000000 1.490458 2.721116 6.808229 5.947490 5.844359 5.638166 3.732620 5.048753 4.294427 2.452128 5.627866 0.000000 7.285726 5.417557 1.470194 4.935938 2.838620 6.301039 5.432173 4.216190 6.505697 5.884231 2.485204 8.109215 0.000000 6.661568 4.393503 1.468684 6.033096 3.691212 7.191061 5.537242 4.847618 6.905522 5.335917 2.466892 7.042138 2.511321 0.000000 2.418736 4.215542 8.284764 6.865163 7.139058 6.275211 4.766750 6.180717 4.927256 3.724413 7.060897 1.525908 9.545857 8.564779 0.000000 2.632695 4.222655 6.818076 3.199039 4.720149 2.126264 2.265150 3.349771 1.087558 2.954828 5.459927 4.036807 7.558180 7.800893 4.339013 0.000000 5.535187 5.277869 4.816808 1.018219 2.613202 2.101711 3.221105 2.139327 3.125694 4.621605 3.939358 6.950259 4.744658 6.242827 7.883379 4.120545 0.000000 4.105520 1.988552 2.100431 4.060203 2.137324 4.953622 3.002896 2.692062 4.422628 2.741775 1.102398 4.708024 3.454225 2.613010 6.189993 5.242400 4.614316 0.000000 2.120100 2.661208 6.627096 6.245710 5.894238 6.071593 4.050562 5.246566 4.773525 2.709176 5.535557 1.105465 7.970598 6.736674 2.199807 4.631973 7.218847 4.563858 0.000000 2.120127 2.659212 6.627436 6.245265 5.894033 6.070793 4.049707 5.246022 4.772612 2.708051 5.535756 1.105419 7.970864 6.736390 2.200063 4.630959 7.218484 4.564314 1.788138 0.000000 7.960077 6.051620 2.126943 5.637816 3.609502 6.997274 6.153153 4.955726 7.219737 6.567626 3.216149 8.738127 1.106810 2.793533 10.184010 8.265948 5.400793 4.101206 8.479374 8.665041 0.000000 7.942954 6.040114 2.128109 5.608399 3.586656 6.967527 6.130407 4.930581 7.193303 6.550659 3.204336 8.725410 1.106957 2.809426 10.169528 8.239953 5.369685 4.093588 8.656594 8.467128 1.797598 0.000000 7.053337 5.457323 2.091185 4.096921 2.334185 5.489261 4.978056 3.624442 5.875613 5.685119 2.539859 8.045839 1.100036 3.421400 9.406971 6.955535 3.767541 3.633192 7.991945 7.996556 1.803920 1.802973 0.000000 7.351425 5.096271 2.130131 6.656028 4.338455 7.836124 6.239861 5.519977 7.588117 6.044748 3.196956 7.693943 2.808988 1.107399 9.210081 8.487052 6.808135 3.379010 7.256671 7.475022 2.636715 3.212165 3.780627 0.000000 5.966530 3.641617 2.115161 6.103982 3.871524 7.115927 5.202352 4.797073 6.626970 4.730175 2.545779 6.172388 3.440357 1.101989 7.697726 7.422467 6.484703 2.205071 5.825756 5.822676 3.787878 3.794486 4.204647 1.793668 0.000000 7.361702 5.105908 2.129505 6.657508 4.339561 7.838960 6.245897 5.523067 7.593380 6.053604 3.200661 7.705957 2.800894 1.107344 9.222224 8.493386 6.807456 3.387366 7.486696 7.269820 3.175226 2.645419 3.783455 1.794386 1.793732 0.000000 3.392222 4.851341 8.935875 7.898380 7.999281 7.362256 5.750690 7.132915 6.009363 4.586228 7.785936 2.166842 10.262407 9.058028 1.105466 5.444092 8.915425 6.837688 2.547694 2.549683 10.872760 10.861160 10.212588 9.672003 8.115353 9.685395 0.000000 2.673744 4.643610 8.618580 6.840941 7.324184 6.138070 4.865257 6.284434 4.835099 4.003809 7.359604 2.178976 9.821911 8.988315 1.103515 4.144553 7.847510 6.557098 3.114069 2.548532 10.547757 10.377672 9.616261 9.724362 8.167625 9.569416 1.791480 0.000000 2.671203 4.643532 8.616719 6.837924 7.321858 6.135053 4.862954 6.281968 4.832269 4.002373 7.357592 2.178661 9.819774 8.987557 1.103514 4.141654 7.844405 6.555306 2.549306 3.113983 10.393803 10.531139 9.610113 9.556511 8.169180 9.734465 1.791431 1.789670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.771049"
                                 y3="-0.392361"
                                 z3="-0.001016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.72516"
                                 y3="-1.507079"
                                 z3="0.002592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.330816"
                                 y3="-0.989321"
                                 z3="-0.001387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.483749"
                                 y3="2.746222"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.825685"
                                 y3="0.815244"
                                 z3="-0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.812164"
                                 y3="3.264123"
                                 z3="0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.821137"
                                 y3="0.936646"
                                 z3="0.000696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.557993"
                                 y3="1.3609"
                                 z3="0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.590686"
                                 y3="2.151514"
                                 z3="0.000689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.367313"
                                 y3="-0.41126"
                                 z3="0.000876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.053472"
                                 y3="-0.491754"
                                 z3="-0.001054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.437492"
                                 y3="-1.725523"
                                 z3="-0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.509211"
                                 y3="-0.1102"
                                 z3="-0.001494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.568444"
                                 y3="-2.438651"
                                 z3="0.001474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.940458"
                                 y3="-1.461917"
                                 z3="-0.001155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.674754"
                                 y3="2.238571"
                                 z3="0.000736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.286763"
                                 y3="3.372271"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.245622"
                                 y3="-1.241861"
                                 z3="-0.001424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.106635"
                                 y3="-2.285513"
                                 z3="-0.894427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.106825"
                                 y3="-2.284888"
                                 z3="0.89371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.138745"
                                 y3="-0.307263"
                                 z3="-0.890247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.119003"
                                 y3="-0.277943"
                                 z3="0.907004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.156867"
                                 y3="0.931693"
                                 z3="-0.021321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.135434"
                                 y3="-2.745614"
                                 z3="-0.898875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.606754"
                                 y3="-2.976656"
                                 z3="0.010521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.148798"
                                 y3="-2.739002"
                                 z3="0.895449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.489566"
                                 y3="-2.42136"
                                 z3="-0.003398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.240525"
                                 y3="-0.89121"
                                 z3="0.894388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.238814"
                                 y3="-0.888096"
                                 z3="-0.895279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N4O2/c1-4-15-9(14)7-5-11-12-8(7)10-6-13(2)3/h5-6,12H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,12,9,11,7,8,10,5,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1/rA:29OO1NNN2N2C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s4;;s4s5s7;s6s7;s1s2s7;s3s5;s1;s3;s3;s12;s9;s4;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8289259 0.3310874 0.2380328</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= 7021 NPrTT= 35868 LenC2= 6246 LenP2D= 20438.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 178 RedAO= T EigKep= 1.52D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-719.635449928548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.715218831855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079768903306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.778804586959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063585755105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.297766051561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.481038535398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.843438885117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.545672833556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.876728303121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033289418004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887108301496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010379998375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887821291590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000712990094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887868243989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046952399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887877001734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008757745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772155899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104845835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887771151295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001004604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772417048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001265754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772409393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772425186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772426092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772426188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772426198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-719.887772426213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-719.887772426</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.165749604979e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.624227213522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.216059406349e+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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   402653184 MDV=   275630747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630747 LenY=   275598622</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652712 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=129782562.</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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 4.60D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.76D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 8.43D-01 8.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 4.14D-04 1.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 6.39D-08 3.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 4.34D-12 2.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 6.83D-16 2.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 with 90 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 151.26 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">216.760 -21.690 163.167 0.031 0.037 73.862</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">360.020 -69.872 342.216 0.048 0.029 113.917</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">PT1226.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T17:41:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.79077 -18.74631 -14.05579 -14.04967 -14.01635 -13.99000 -10.02023 -9.97799 -9.96948 -9.94833 -9.94390 -9.93176 -9.91632 -9.90833 -9.88986 -0.99112 -0.95332 -0.91233 -0.89989 -0.83534 -0.74425 -0.71863 -0.69004 -0.67286 -0.64963 -0.60272 -0.55712 -0.54252 -0.53119 -0.49466 -0.49306 -0.46018 -0.43357 -0.43014 -0.42639 -0.41942 -0.40795 -0.39367 -0.38123 -0.37262 -0.37100 -0.36807 -0.35938 -0.35224 -0.34847 -0.34282 -0.32258 -0.31219 -0.29240 -0.24807 -0.24378 -0.23829 -0.22768 -0.22457 -0.20490 -0.17762</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.06579 -0.03117 0.00895 0.06329 0.06657 0.08016 0.08514 0.08819 0.09191 0.09420 0.11071 0.11917 0.12241 0.13924 0.14698 0.15200 0.16283 0.16765 0.16933 0.17727 0.18387 0.18794 0.19285 0.19459 0.19919 0.20218 0.20765 0.22112 0.23845 0.25021 0.25673 0.26812 0.27111 0.27573 0.28360 0.28726 0.29402 0.29628 0.30182 0.30379 0.32452 0.32998 0.33049 0.35086 0.35675 0.36225 0.38538 0.39662 0.40329 0.41902 0.42580 0.44434 0.45799 0.47676 0.48901 0.48999 0.49156 0.52437 0.54340 0.55416 0.56034 0.57125 0.58191 0.60715 0.62508 0.64462 0.65972 0.69285 0.70579 0.74600 0.75600 0.78796 0.80268 0.82684 0.84476 0.84690 0.85743 0.86420 0.88916 0.90369 0.91644 0.95719 0.97801 0.99156 1.00862 1.01339 1.04004 1.04891 1.07051 1.08049 1.08563 1.08993 1.09209 1.11534 1.12857 1.15953 1.19723 1.24406 1.26662 1.27955 1.31386 1.38600 1.43328 1.45775 1.51277 1.71393 1.78502 22.30919 22.45835 22.49839 22.51743 22.56532 22.58625 22.59472 22.62884 22.71582 31.43305 31.47326 31.50539 31.55777 41.52670 41.57736</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.281305 -0.325359 -0.077061 -0.416044 -0.123633 -0.016268 -0.003511 0.145907 -0.388679 0.249945 -0.122475 -0.219927 -0.629519 -0.593831 -0.675379 0.278322 0.332450 0.307394 0.223290 0.223399 0.225139 0.226241 0.285980 0.230861 0.245430 0.230515 0.208033 0.230017 0.230069</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.281305 -0.325359 -0.077061 -0.083595 -0.123633 -0.016268 -0.003511 0.145907 -0.110358 0.249945 0.184919 0.226762 0.107841 0.112975 -0.007259</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33758639e+00 -1.44472438e+00 -1.15090511e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16759646e+02 -2.16902293e+01 1.63167498e+02 3.14801071e-02 3.66199805e-02 7.38624647e+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">-6.1957 0.0007 0.0008 0.0009 1.1163 5.5203 30.5275 49.0548 74.8140</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">30.4472 49.0335 74.8120 75.7872 97.4468 103.2664 112.7165 118.1270 141.4967 201.2538 209.9831 235.6510 255.2261 269.9840 299.2118 344.6690 362.8969 374.1009 391.6281 448.2434 487.5260 565.5450 615.6842 664.1556 677.1818 755.8748 759.6631 792.1523 799.5027 837.2062 863.0575 867.8853 897.0014 1017.7546 1018.6870 1045.8106 1056.4469 1062.6420 1098.9074 1099.0519 1112.3233 1136.0364 1145.9649 1190.4465 1217.2991 1245.6685 1253.6009 1261.9266 1306.4700 1345.6861 1381.2280 1384.3058 1399.0173 1403.9249 1413.5155 1438.7040 1462.8342 1463.4907 1467.0282 1474.2362 1478.3471 1485.7764 1488.6702 1497.9621 1545.6764 1577.2304 1642.3540 2964.2981 2970.3850 2994.5693 3005.0467 3032.7648 3037.4586 3045.8129 3062.4182 3091.1099 3102.4664 3105.9351 3119.1663 3238.8332 3613.0421</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">2.9087 2.5031 3.7167 3.7843 2.4017 1.6224 4.4601 2.3367 1.3111 2.5993 4.1822 1.7857 1.7678 5.0280 4.5123 6.6330 3.8657 3.2244 3.6932 3.7750 6.1051 5.1307 3.4793 1.3733 8.7247 5.3695 7.7472 6.9845 1.1009 3.8088 1.3877 4.1570 4.8728 1.3851 2.4142 4.2010 1.4106 5.8988 1.7664 1.2379 2.2043 1.4565 1.3812 1.6630 4.0295 1.1391 4.3711 2.6525 5.7788 1.7559 3.3976 1.3745 1.3722 2.0469 1.1715 1.2385 1.0405 1.0435 1.2497 1.0935 1.9469 1.0458 1.1251 1.3103 4.3273 6.4152 6.7319 1.0355 1.0356 1.0359 1.0578 1.0968 1.1014 1.1015 1.1066 1.0985 1.0986 1.1023 1.0978 1.0980 1.0818</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0016 0.0035 0.0123 0.0128 0.0134 0.0102 0.0334 0.0192 0.0155 0.0620 0.1086 0.0584 0.0678 0.2159 0.2380 0.4643 0.2999 0.2659 0.3337 0.4469 0.8549 0.9669 0.7771 0.3569 2.3573 1.8075 2.6341 2.5823 0.4146 1.5729 0.6090 1.8448 2.3100 0.8453 1.4761 2.7071 0.9276 3.9245 1.2568 0.8810 1.6069 1.1075 1.0687 1.3885 3.5180 1.0414 4.0472 2.4887 5.8115 1.8734 3.8190 1.5518 1.5823 2.3771 1.3791 1.5104 1.3119 1.3168 1.5846 1.4003 2.5070 1.3603 1.4690 1.7324 6.0912 9.4026 10.6984 5.3607 5.3834 5.4732 5.6281 5.9439 5.9871 6.0208 6.1147 6.1840 6.2300 6.2650 6.2929 6.7865 8.3200</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.4630 0.1727 3.0991 1.4664 3.2143 0.0939 1.0169 0.9699 0.0411 0.0590 3.6691 0.3594 2.1342 4.7579 5.3046 7.0617 14.3219 17.5639 1.9101 0.4086 3.3431 5.5956 16.2344 80.8925 1.1689 40.3724 4.0821 3.1793 2.3951 0.1364 21.6264 7.4106 61.7068 14.1573 19.2451 340.9563 10.7306 263.3867 117.6242 6.0442 3.7129 5.0415 0.2349 17.4679 225.1388 0.0182 13.6667 28.4782 27.3404 46.9299 91.8890 45.0157 9.1261 60.1305 9.8667 45.6799 11.3042 8.9055 36.8595 10.0085 4.0434 29.2609 14.9036 24.9629 280.8396 256.3571 893.9285 61.5421 144.6924 25.0817 23.8559 51.6583 44.3425 28.1533 12.3847 31.7162 15.0114 45.8463 1.7575 0.9278 70.4190</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.16 0.16 -0.10 0.16 -0.16 0.10 0.16 -0.08 -0.06 -0.25 0.09 0.07 -0.25 0.00 0.00 -0.25 -0.06 -0.06 0.03 0.00 0.00 0.16 0.06 0.06 0.03 0.00 0.00 -0.23 -0.16 0.12 -0.39 0.16 -0.12 -0.39 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.19 0.15 -0.11 0.28 -0.15 0.11 0.28 0.07 0.12 0.22 -0.07 -0.13 0.22 0.00 0.00 0.31 0.05 0.10 -0.18 0.00 0.00 -0.29 -0.05 -0.10 -0.18 0.00 0.00 -0.07 -0.14 0.13 -0.25 0.14 -0.13 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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">210.11168</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2177.20448 5450.95053 7581.90043</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00418 2.0E-5 -0.00418 0.99999 -1.0E-5 -2.0E-5 1.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.231874</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.186986</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-719.655899</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-719.639778</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-719.638833</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-719.700787</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">155.619</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">57.410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.392</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.931</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.864</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">153.842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">51.448</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">55.596</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.800</scalar>
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                        <list>
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                        <list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.392</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.222</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.122</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.754</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.728</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.586</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.525</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.063</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.994</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.119710e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.078130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.600583</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.339564e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.530921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.038002</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000297321</scalar>
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               </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3998 -3.6721 -0.0029</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0043</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.3617 -90.6255 -90.2129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9842 0.0027 -0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7050 -9.5588 -9.1462 2.9842 0.0027 -0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.7413 -49.9863 0.0327 32.8830 -47.0378 0.0139 -0.7175 -8.3346 -0.0545 -0.0200</array>
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