<?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-KIMIK2159</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000007651</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.6249"
                        y3="0.4912"
                        z3="-0.2305"/>
                  <atom elementType="O" id="a2" x3="2.2325" y3="1.7778" z3="0.8086"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.5156"
                        y3="-0.9177"
                        z3="-0.5854"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.8080"
                        y3="0.3539"
                        z3="-1.0787"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.3466"
                        y3="-0.6442"
                        z3="0.6708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4861"
                        y3="-2.0117"
                        z3="-0.2962"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8916"
                        y3="0.9658"
                        z3="-0.0405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3678"
                        y3="1.0105"
                        z3="0.6602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6955"
                        y3="0.3967"
                        z3="0.3253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5262"
                        y3="1.0163"
                        z3="-0.6016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0829"
                        y3="-0.7864"
                        z3="0.9445"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7603"
                        y3="0.4458"
                        z3="-0.9132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3169"
                        y3="-1.3571"
                        z3="0.6328"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1557"
                        y3="-0.7409"
                        z3="-0.2961"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.1852"
                        y3="-1.2666"
                        z3="-1.3808"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2370"
                        y3="0.1533"
                        z3="-1.9936"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5465"
                        y3="1.1175"
                        z3="-1.3521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7229"
                        y3="-0.3885"
                        z3="1.5333"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.9297"
                        y3="-1.5317"
                        z3="0.9402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.0510"
                        y3="0.1767"
                        z3="0.5001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8486"
                        y3="-1.7668"
                        z3="0.5596"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8440"
                        y3="-2.1865"
                        z3="-1.1660"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9924"
                        y3="-2.9554"
                        z3="-0.0649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4191"
                        y3="2.1021"
                        z3="0.5618"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0930"
                        y3="0.7775"
                        z3="1.6966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2273"
                        y3="1.9396"
                        z3="-1.0900"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4362"
                        y3="-1.2761"
                        z3="1.6674"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4131"
                        y3="0.9250"
                        z3="-1.6368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6246"
                        y3="-2.2815"
                        z3="1.1126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.1164"
                        y3="-1.1855"
                        z3="-0.5389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/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-4305.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=000007651.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000007651</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 8 7 4 5 6 15 7 16 17 18 19 20 21 22 23 9 24 25 10 11 12 26 13 27 14 28 14 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.366 1.4312 1.2233 1.5366 1.5308 1.5298 1.0967 1.514 1.097 1.0969 1.0947 1.0956 1.0951 1.0949 1.0952 1.0956 1.5006 1.0972 1.0972 1.3904 1.3904 1.3948 1.0864 1.3949 1.0866 1.3948 1.086 1.395 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 4 4 4 5 5 6 3 3 3 7 7 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 2 1 1 1 9 9 24 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 5 6 15 6 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 4 4 9 24 25 24 25 25 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">115.503 111.4434 110.035 108.156 109.7519 108.6966 108.6919 113.1457 110.8629 110.2475 109.3157 107.2825 105.6566 112.2721 110.2418 110.8055 107.3813 108.3132 107.6522 112.3112 111.0115 110.1746 108.3675 107.2601 107.5252 125.8441 108.9958 125.1397 109.0494 109.73 109.6981 110.2163 110.2149 107.9195 119.6791 119.6826 120.6383 119.6881 120.9331 119.3787 119.6778 120.9273 119.3946 119.998 120.014 119.9879 120.0005 120.013 119.9866 119.9972 120.0094 119.9933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 8 7 7 7 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 16 16 17 17 1 1 24 24 25 25 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">2 4 9 24 25 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 10 11 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.008 -178.4279 179.999 59.1871 -59.2104 -58.2743 178.5034 61.8616 63.7106 -59.5117 -176.1535 -177.6966 59.0811 -57.5608 66.6568 -173.6674 -54.5985 -55.4916 64.1841 -176.7469 -174.2424 -54.5666 64.5024 -67.5176 53.9816 172.9799 55.4658 176.965 -64.0366 174.2195 -64.2813 54.717 -93.7076 87.8588 30.3649 -148.0687 144.4782 -33.9555 -89.9725 90.0028 30.5413 -149.4834 149.5538 -30.4709 179.9899 0.1184 0.0149 -179.8566 -179.9795 -0.1529 -0.0044 179.8221 -0.0151 -179.9682 179.8584 -0.0947 -0.0058 179.9515 -179.8351 0.1222 0.0049 -179.974 179.958 -0.0209 0.0056 179.9846 -179.9517 0.0272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6221 LenP2D= 20699.</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= 172 RedAO= T EigKep= 1.00D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 15 out of a maximum of 160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00142 0.00194 0.00363 0.00400 0.00755 0.01114 0.01625 0.02155 0.02157 0.02157 0.02158 0.02169 0.02186 0.02190 0.02205 0.02232 0.03351 0.04147 0.04341 0.04909 0.04968 0.05348 0.05464 0.05474 0.05591 0.05623 0.06425 0.07051 0.09104 0.11044 0.12828 0.13799 0.15086 0.15862 0.15975 0.15997 0.16001 0.16002 0.16005 0.16009 0.16066 0.16106 0.16662 0.17227 0.19140 0.21537 0.21913 0.22004 0.22043 0.22728 0.23342 0.24505 0.25274 0.25715 0.28884 0.29711 0.30061 0.30301 0.32089 0.33693 0.33951 0.34015 0.34040 0.34115 0.34169 0.34188 0.34252 0.34367 0.34466 0.34802 0.35219 0.35237 0.35274 0.35280 0.35618 0.36494 0.42396 0.42679 0.46036 0.46492 0.47219 0.47848 0.49890 0.87615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.41457433D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00216284 0.00000172 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000077 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.65023 2.85005 2.37152 2.95759 2.92162 2.92404 2.09739 2.86885 2.08431 2.09063 2.08627 2.08978 2.09002 2.09112 2.08910 2.08899 2.84907 2.08709 2.08713 2.67927 2.67923 2.66926 2.07268 2.66915 2.07268 2.67303 2.07045 2.67308 2.07050 2.07082 2.01316 1.95899 1.94688 1.83696 1.94594 1.88543 1.88372 1.97273 1.91515 1.89825 1.89583 1.88289 1.89751 1.93889 1.92654 1.94075 1.89288 1.87728 1.88559 1.93527 1.94795 1.92885 1.88246 1.87761 1.88934 2.13732 1.93488 2.21088 1.87681 1.87942 1.87930 1.96824 1.96675 1.88941 2.10348 2.10313 2.07657 2.10500 2.08502 2.09317 2.10476 2.08526 2.09316 2.09452 2.09372 2.09495 2.09480 2.09380 2.09458 2.09072 2.09638 2.09608 -0.00187 3.12546 3.11705 0.99146 -1.04239 -1.21211 2.95216 0.87853 0.98614 -1.13277 3.07678 3.02450 0.90559 -1.16804 1.07437 -3.10838 -1.01587 -1.12438 0.97605 3.06856 3.09180 -1.09095 1.00156 -1.19435 0.90483 3.00835 1.01106 3.11024 -1.06942 3.07908 -1.10492 0.99860 -1.92211 1.20447 0.20767 -2.94893 2.26163 -0.89498 -1.57100 1.56749 0.49829 -2.64641 2.64392 -0.50077 3.13365 -0.00434 -0.00489 3.14031 -3.13371 0.00389 0.00483 -3.14076 0.00240 3.14095 3.14036 -0.00427 -0.00227 -3.14106 -3.13985 0.00455 0.00023 3.13839 -3.13832 -0.00016 -0.00029 -3.13846 3.13849 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">-0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00002 0.00000 -0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 -0.00031 -0.00027 -0.00028 -0.00020 -0.00021 -0.00018 -0.00022 -0.00024 -0.00020 -0.00022 -0.00023 -0.00020 -0.00008 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00030 -0.00027 -0.00027 -0.00031 -0.00028 -0.00028 -0.00032 -0.00029 -0.00029 -0.00072 -0.00070 -0.00067 -0.00065 -0.00075 -0.00073 0.00006 0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00007 -0.00008 0.00003 0.00000 0.00007 -0.00005 0.00002 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00019 0.00017 -0.00004 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00013 0.00006 -0.00004 0.00011 -0.00006 0.00002 0.00014 -0.00007 0.00000 -0.00003 0.00008 -0.00011 -0.00007 0.00000 0.00008 0.00002 -0.00004 0.00005 -0.00002 0.00005 0.00013 -0.00004 -0.00003 -0.00004 -0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00016 0.00022 -0.00188 -0.00195 -0.00193 0.00032 0.00024 0.00018 0.00030 0.00023 0.00017 0.00044 0.00037 0.00030 0.00003 -0.00009 -0.00002 -0.00004 -0.00016 -0.00009 -0.00012 -0.00025 -0.00018 0.00022 0.00020 0.00011 0.00009 0.00008 -0.00001 0.00014 0.00012 0.00003 0.00036 0.00043 0.00041 0.00047 0.00055 0.00062 -0.00014 -0.00009 0.00004 0.00009 -0.00009 -0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00005 -0.00014 0.00003 -0.00001 0.00006 -0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00019 0.00016 -0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00006 -0.00010 0.00004 -0.00003 0.00005 -0.00009 0.00002 0.00011 -0.00007 0.00003 -0.00001 0.00006 -0.00009 -0.00003 0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00005 0.00013 -0.00001 -0.00006 -0.00004 -0.00006 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00022 0.00029 -0.00219 -0.00222 -0.00221 0.00013 0.00004 0.00000 0.00008 -0.00001 -0.00004 0.00023 0.00014 0.00011 -0.00004 -0.00017 -0.00010 -0.00009 -0.00022 -0.00015 -0.00016 -0.00029 -0.00022 -0.00008 -0.00006 -0.00016 -0.00022 -0.00020 -0.00030 -0.00018 -0.00017 -0.00026 -0.00036 -0.00028 -0.00026 -0.00018 -0.00020 -0.00012 -0.00008 -0.00005 0.00008 0.00011 -0.00008 -0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.65028 2.84991 2.37155 2.95758 2.92168 2.92401 2.09741 2.86882 2.08430 2.09063 2.08630 2.08979 2.09002 2.09113 2.08909 2.08897 2.84909 2.08711 2.08714 2.67928 2.67924 2.66926 2.07268 2.66915 2.07269 2.67302 2.07046 2.67310 2.07050 2.07082 2.01324 1.95880 1.94703 1.83694 1.94593 1.88543 1.88378 1.97271 1.91520 1.89815 1.89587 1.88285 1.89756 1.93880 1.92656 1.94087 1.89281 1.87731 1.88558 1.93534 1.94786 1.92881 1.88248 1.87766 1.88932 2.13730 1.93491 2.21088 1.87685 1.87955 1.87929 1.96818 1.96671 1.88935 2.10346 2.10317 2.07655 2.10501 2.08501 2.09317 2.10477 2.08524 2.09317 2.09452 2.09371 2.09495 2.09480 2.09379 2.09459 2.09071 2.09638 2.09610 -0.00165 3.12575 3.11487 0.98924 -1.04460 -1.21199 2.95220 0.87854 0.98622 -1.13278 3.07675 3.02472 0.90572 -1.16794 1.07433 -3.10855 -1.01597 -1.12448 0.97583 3.06841 3.09164 -1.09124 1.00134 -1.19443 0.90476 3.00819 1.01084 3.11004 -1.06972 3.07890 -1.10509 0.99833 -1.92247 1.20419 0.20741 -2.94911 2.26143 -0.89509 -1.57108 1.56744 0.49837 -2.64630 2.64385 -0.50082 3.13364 -0.00431 -0.00493 3.14030 -3.13373 0.00387 0.00484 -3.14075 0.00244 3.14096 3.14037 -0.00429 -0.00226 -3.14107 -3.13984 0.00454 0.00021 3.13837 -3.13831 -0.00014 -0.00030 -3.13846 3.13851 0.00034</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">0.000035 0.000008 0.006741 0.002163</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.027368e-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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 8 7 4 5 6 15 7 16 17 18 19 20 21 22 23 9 24 25 10 11 12 26 13 27 14 28 14 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4024 1.5082 1.255 1.5651 1.5461 1.5473 1.1099 1.5181 1.103 1.1063 1.104 1.1059 1.106 1.1066 1.1055 1.1054 1.5077 1.1044 1.1045 1.4178 1.4178 1.4125 1.0968 1.4125 1.0968 1.4145 1.0956 1.4145 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 4 4 4 5 5 6 3 3 3 7 7 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 2 1 1 1 9 9 24 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 5 6 15 6 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 4 4 9 24 25 24 25 25 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">115.3456 112.2416 111.5478 105.2499 111.4941 108.027 107.9294 113.0289 109.7298 108.7619 108.623 107.8814 108.7195 111.0902 110.3824 111.1969 108.4538 107.5601 108.0366 110.8831 111.6094 110.5147 107.8568 107.5792 108.251 122.4596 110.8603 126.6743 107.5331 107.6829 107.6761 112.7718 112.6863 108.2553 120.5208 120.5004 118.9786 120.6075 119.4626 119.9296 120.5939 119.4765 119.9292 120.007 119.9611 120.0317 120.0231 119.9659 120.0108 119.7893 120.1137 120.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">8 8 7 7 7 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 16 16 17 17 1 1 24 24 25 25 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">2 4 9 24 25 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 10 11 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.1069 179.0756 178.594 56.8063 -59.7243 -69.4489 169.1465 50.3363 56.5015 -64.9031 176.2867 173.2908 51.8862 -66.924 61.5571 -178.0968 -58.205 -64.4224 55.9236 175.8154 177.1471 -62.5068 57.385 -68.4314 51.8427 172.3656 57.9296 178.2037 -61.2734 176.4184 -63.3075 57.2154 -110.129 69.011 11.8985 -168.9615 129.5816 -51.2784 -90.0116 89.8106 28.5497 -151.6281 151.4857 -28.6921 179.5447 -0.2485 -0.2802 179.9266 -179.5484 0.2227 0.2766 -179.9524 0.1375 179.9632 179.9297 -0.2446 -0.1302 -179.9693 -179.9002 0.2607 0.0132 179.8166 -179.8124 -0.009 -0.0168 -179.8203 179.8223</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.6249"
                                 y3="0.4912"
                                 z3="-0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.2325" y3="1.7778" z3="0.8086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.5156"
                                 y3="-0.9177"
                                 z3="-0.5854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.8080"
                                 y3="0.3539"
                                 z3="-1.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.3466"
                                 y3="-0.6442"
                                 z3="0.6708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.4861"
                                 y3="-2.0117"
                                 z3="-0.2962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8916"
                                 y3="0.9658"
                                 z3="-0.0405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3678"
                                 y3="1.0105"
                                 z3="0.6602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6955"
                                 y3="0.3967"
                                 z3="0.3253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5262"
                                 y3="1.0163"
                                 z3="-0.6016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0829"
                                 y3="-0.7864"
                                 z3="0.9445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7603"
                                 y3="0.4458"
                                 z3="-0.9132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3169"
                                 y3="-1.3571"
                                 z3="0.6328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.1557"
                                 y3="-0.7409"
                                 z3="-0.2961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.1852"
                                 y3="-1.2666"
                                 z3="-1.3808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.2370"
                                 y3="0.1533"
                                 z3="-1.9936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5465"
                                 y3="1.1175"
                                 z3="-1.3521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7229"
                                 y3="-0.3885"
                                 z3="1.5333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.9297"
                                 y3="-1.5317"
                                 z3="0.9402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.0510"
                                 y3="0.1767"
                                 z3="0.5001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8486"
                                 y3="-1.7668"
                                 z3="0.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.8440"
                                 y3="-2.1865"
                                 z3="-1.1660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9924"
                                 y3="-2.9554"
                                 z3="-0.0649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.4191"
                                 y3="2.1021"
                                 z3="0.5618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0930"
                                 y3="0.7775"
                                 z3="1.6966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2273"
                                 y3="1.9396"
                                 z3="-1.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4362"
                                 y3="-1.2761"
                                 z3="1.6674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4131"
                                 y3="0.9250"
                                 z3="-1.6368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.6246"
                                 y3="-2.2815"
                                 z3="1.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.1164"
                                 y3="-1.1855"
                                 z3="-0.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.2574 -84.4319 -83.1958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2170 -2.9035 -6.2637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7043 -2.4702 -1.2341 -4.2170 -2.9035 -6.2637</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.7549 6.6533 -1.7311 -27.5725 -22.7790 -33.5381 -10.3219 2.2717 -5.1443 1.2165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4036.2318 -731.8631 -366.4861 64.7466 27.2817 14.3795 -17.6649 -12.5862 2.6051 -814.2225 -770.9812 -181.1693 -47.3185 -23.7368 0.7091</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>
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                                 z3="-0.246368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.155181"
                                 y3="1.445557"
                                 z3="0.960004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="3.675697"
                                 y3="-0.947497"
                                 z3="-0.558051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.726328"
                                 y3="0.175692"
                                 z3="-1.093451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.755537"
                                 y3="-0.393627"
                                 z3="0.39979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a6"
                                 x3="2.878538"
                                 y3="-2.102616"
                                 z3="0.093468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.812888"
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                                 z3="-0.021342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.531589"
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                              <property dictRef="g:atomicType">
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                                 y3="-1.205633"
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                                 id="a20"
                                 x3="5.371007"
                                 y3="0.380075"
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                                 id="a21"
                                 x3="2.398507"
                                 y3="-1.769657"
                                 z3="1.033265">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.084819"
                                 y3="-2.478849"
                                 z3="-0.577802">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.550024"
                                 y3="-2.94492"
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                                 x3="-0.436805"
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.209056"
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                                 id="a26"
                                 x3="-2.311285"
                                 y3="2.145415"
                                 z3="-0.844373">
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                              </property>
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                                 id="a27"
                                 x3="-1.752275"
                                 y3="-1.502543"
                                 z3="1.443784">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a28"
                                 x3="-4.575449"
                                 y3="1.348266"
                                 z3="-1.567416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.015961"
                                 y3="-2.303916"
                                 z3="0.723808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.432275"
                                 y3="-0.880719"
                                 z3="-0.785832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.330439 0.000000 3.465118 3.216079 0.000000 2.405797 2.481016 1.565091 0.000000 4.387248 3.233928 1.546055 2.582941 0.000000 3.453419 3.723393 1.547333 2.573448 2.556874 0.000000 1.402440 1.254954 2.571615 1.518132 3.182240 3.040032 0.000000 1.508184 2.738539 4.749284 3.799747 5.425995 4.549109 2.460150 0.000000 2.432629 4.216181 5.779252 4.827512 6.676885 5.368206 3.726107 1.507664 0.000000 3.279333 5.063178 6.704747 5.533882 7.656618 6.483219 4.543643 2.540548 1.417811 0.000000 3.277174 5.090690 6.193845 5.533513 7.152718 5.433687 4.558465 2.540268 1.417785 2.442963 0.000000 4.505924 6.435398 7.823944 6.710799 8.883706 7.466944 5.840738 3.840310 2.458599 1.412509 2.824002 0.000000 4.504229 6.456994 7.389935 6.710418 8.452393 6.574519 5.852193 3.839960 2.458361 2.823670 1.412454 2.447415 0.000000 5.009704 7.034510 8.129036 7.230162 9.239980 7.508731 6.399356 4.349449 2.841801 2.448353 2.448529 1.414506 1.414534 0.000000 4.256990 4.217468 1.109893 2.143637 2.164302 2.164134 3.475241 5.649898 6.558168 7.382798 6.946660 8.424563 8.044339 8.724380 0.000000 2.396863 3.321832 2.198079 1.102967 3.522455 2.856634 2.142591 3.901579 4.616239 5.183192 5.265869 6.217759 6.286905 6.709851 2.412932 0.000000 3.184463 2.755752 2.187978 1.106311 2.740836 3.517621 2.135425 4.472855 5.568847 6.110335 6.431404 7.331000 7.601091 8.000486 2.502272 1.795464 0.000000 4.123433 2.568352 2.199430 2.857985 1.104007 2.855654 2.889595 4.899702 6.252747 7.292425 6.752689 8.570348 8.115106 8.935111 3.094491 3.893672 3.084352 0.000000 5.280035 4.218610 2.191840 3.541686 1.105865 2.777728 4.175626 6.287321 7.484411 8.544397 7.805919 9.724288 9.080978 9.966867 2.520422 4.360752 3.763311 1.792954 0.000000 4.891147 3.548508 2.202277 2.833908 1.105990 3.523074 3.577279 5.965969 7.261287 8.104805 7.892433 9.372462 9.189026 9.862648 2.499097 3.786411 2.537328 1.782925 1.789842 0.000000 3.138206 3.225240 2.199874 2.900822 2.801846 1.106575 2.786502 3.926052 4.832050 6.070676 4.857409 7.100811 6.094056 7.112876 3.094756 3.340516 3.865970 2.653896 3.096917 3.838270 0.000000 3.277437 4.215538 2.208240 2.779211 3.526552 1.105506 3.280057 4.435493 4.969623 6.007370 4.925949 6.848331 5.920623 6.812158 2.543360 2.621953 3.814454 3.856124 3.810313 4.382308 1.787985 0.000000 4.548065 4.648023 2.194341 3.532208 2.822362 1.105447 4.091988 5.577594 6.361922 7.519221 6.285911 8.451039 7.373064 8.388192 2.486982 3.819278 4.357988 3.245325 2.589774 3.816174 1.784777 1.791541 0.000000 2.122808 2.645394 5.216531 4.099345 5.713344 5.288194 2.688223 1.104441 2.186746 2.719139 3.430186 4.111021 4.612974 4.885976 6.120143 4.315236 4.525831 5.118026 6.662804 6.085640 4.685238 5.286171 6.333661 0.000000 2.122736 2.686459 4.734287 4.102019 5.215999 4.338865 2.709527 1.104463 2.185713 3.429189 2.717785 4.611893 4.109406 4.884522 5.736956 4.390751 4.843764 4.546013 5.965040 5.880625 3.500829 4.393566 5.260124 1.789928 0.000000 3.368415 4.867741 6.744779 5.414739 7.611482 6.771970 4.433417 2.744575 2.177826 1.096812 3.436682 2.178104 3.920482 3.441842 7.404649 5.122354 5.804067 7.249032 8.580338 7.917962 6.405893 6.385970 7.853238 2.509945 3.750587 0.000000 3.364735 4.918694 5.811910 5.414048 6.683654 4.860850 4.460479 2.744371 2.177956 3.436784 1.096816 3.920817 2.178053 3.441968 6.612037 5.270002 6.390980 6.251064 7.222261 7.527037 4.179577 4.445590 5.604401 3.751509 2.509192 4.342322 0.000000 5.319798 7.190181 8.623848 7.410500 9.693884 8.380277 6.600644 4.716606 3.449277 2.177471 3.919632 1.095636 3.441092 2.180025 9.169746 6.870008 7.926560 9.409131 10.577959 10.101212 8.069761 7.745019 9.386142 4.813015 5.561794 2.506925 5.016448 0.000000 5.317452 7.224772 7.914837 7.410084 8.982949 6.926180 6.618881 4.716346 3.449150 3.919328 2.177494 3.440971 1.095663 2.179849 8.541880 6.981045 8.366477 8.662756 9.508309 9.797502 6.444114 6.240538 7.602696 5.562982 4.811614 5.016140 2.506959 4.347547 0.000000 6.067408 8.125823 9.111065 8.232462 10.268129 8.446053 7.463961 5.445281 3.937632 3.441859 3.441856 2.181069 2.180911 1.095832 9.654674 7.648206 9.003299 9.993360 10.971349 10.898458 8.088292 7.687913 9.285152 5.962219 5.960636 4.347584 4.347442 2.512647 2.512060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6560727 0.2768517 0.2592553</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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6136 LenP2D= 20304.</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= 172 RedAO= T EigKep= 1.13D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 168 168 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.181279379602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.209891966343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028612586741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.393637134162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183745167818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.679138251960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.714498882202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.435098424940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.755960172980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.506407463772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071309038831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.507997838956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001590375185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508074537304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076698348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508087366561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012829257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508308918178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221551616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309023271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309214389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309349149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309380459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309382182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309382222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.508309382216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-616.508309382</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.142793620108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.163876618519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.069481456972e+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=113384111.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      110458 IEndB=      110458 NGot=  2818572288 MDV=  2707776950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2707776950 LenY=  2707746925</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.13096917e-01 -5.58742034e-01 -4.16376842e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900558 -0.012336317 -0.014306040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004406704 0.028167836 0.034311208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006252929 -0.001453324 0.009661920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003032394 0.009767255 -0.009046633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007570460 -0.000942199 -0.001166463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001658978 -0.009209184 -0.003807621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019081599 -0.021323127 -0.039590232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025149348 0.009158243 0.019343111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021528694 0.009283734 0.004629580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005814514 0.007620215 -0.008549036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388907 -0.010575758 0.006889607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007031639 0.005762456 -0.008732945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933975 -0.010926066 0.005585150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011324625 -0.005452555 -0.002808151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003743919 -0.000693999 -0.006339191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499915 -0.004582610 -0.002166086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006260863 0.003916184 0.002013811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004032186 0.002988009 0.003747881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664308 -0.005825738 0.001836456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199362 0.005712010 0.001045373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003912380 0.002954953 0.003719248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005494395 -0.001188773 -0.003926476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003139584 -0.006413557 0.001932000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002479591 0.006246211 0.000380167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003518169 0.000500916 0.005680544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003498623 0.005680602 -0.001845748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005213445 -0.001464981 0.004289036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004176795 0.002906629 -0.004353007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002078778 -0.005621304 0.002962597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005748 -0.002655761 -0.001390062</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039590232</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009693375</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520272647657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520427960380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155312722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520426892614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001067766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465084766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038192152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465234253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465348521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465594234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465623819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465624724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465624781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520465624783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-616.520465625</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.133508248869e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.120963339897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.048696832079e+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=113384111.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      110458 IEndB=      110458 NGot=  2818572288 MDV=  2707776950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2707776950 LenY=  2707746925</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.801089 -18.755413 -10.022170 -9.956246 -9.921757 -9.913360 -9.912773 -9.912693 -9.912445 -9.912394 -9.911820 -9.907174 -9.881122 -9.874706 -0.999667 -0.922277 -0.784228 -0.736744 -0.708982 -0.680561 -0.656645 -0.620068 -0.609644 -0.552904 -0.540758 -0.520682 -0.490848 -0.467191 -0.441519 -0.431224 -0.418355 -0.412900 -0.396920 -0.385904 -0.380538 -0.376788 -0.375699 -0.363702 -0.339519 -0.332709 -0.329887 -0.319987 -0.314124 -0.304845 -0.299877 -0.287984 -0.286285 -0.284616 -0.253763 -0.235161 -0.231764 -0.216027 -0.051965 -0.046749 -0.039982 0.057121 0.087479 0.090544 0.095900 0.106159 0.114949 0.120528 0.126319 0.133523 0.134263 0.144357 0.144611 0.148212 0.152220 0.159144 0.161066 0.171148 0.180923 0.192369 0.194418 0.201241 0.209943 0.213697 0.219901 0.227785 0.229910 0.251852 0.264237 0.271345 0.276597 0.283578 0.287085 0.300320 0.314942 0.319330 0.328400 0.331854 0.339202 0.346125 0.346895 0.352448 0.359761 0.365812 0.369316 0.382959 0.392781 0.398090 0.402755 0.416526 0.423958 0.438594 0.440305 0.457565 0.471111 0.475226 0.481754 0.486806 0.494107 0.507799 0.525311 0.574891 0.604636 0.617748 0.634160 0.640176 0.662122 0.684035 0.708936 0.723869 0.757979 0.767206 0.826140 0.855211 0.866131 0.881035 0.892940 0.915099 0.919897 0.955208 0.966998 0.972338 0.988462 1.011640 1.027284 1.042151 1.059268 1.077382 1.097651 1.119771 1.131499 1.143055 1.158240 1.168540 1.184679 1.230225 1.261563 1.294953 1.301078 1.346972 1.379441 1.483537 1.684391 1.745260 22.307742 22.395615 22.515546 22.539625 22.546859 22.593758 22.631816 22.639892 22.651952 22.662932 22.665049 22.771103 41.516820 41.547389</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.115711 29.117009 15.957182 15.957889 15.955002 15.956272 15.953907 15.956364 15.956071 15.955705 15.960643 15.955849 15.957089 15.957029 2.481813 2.812044 1.503942 1.390937 1.585737 1.606836 1.565658 1.579827 1.359610 1.431099 1.577551 1.470414 1.618413 1.034086 1.224404 1.336296 1.439411 1.384028 1.421226 1.399787 1.266911 1.308550 1.213564 1.386738 1.389736 1.077542 1.073502 1.288125 1.497436 1.374031 1.811878 1.265672 1.346467 1.393432 2.270796 1.427582 1.162235 2.186378 1.541551 1.774287 1.881278 1.964107 1.258170 1.183664 1.367207 1.228809 1.350130 1.050305 1.126523 1.180888 1.237654 1.552339 1.136519 1.318049 1.135112 1.153183 1.180501 1.400627 1.282400 1.442545 1.296776 1.386759 1.381932 1.278346 1.119532 1.105884 1.321660 1.272546 1.687032 1.341771 1.314568 1.414321 1.165371 1.553210 1.322195 1.509223 1.425118 1.583712 1.745063 1.779193 1.575011 1.498474 1.918688 1.785349 1.576974 1.629719 1.973216 1.736555 1.855100 2.132858 2.088748 2.327521 2.214451 2.081748 2.086467 2.325577 1.902905 1.651168 1.944777 2.636435 2.199963 2.070440 2.197462 2.714270 2.065557 2.327717 1.910660 2.393054 2.307074 2.789879 2.384199 2.551323 2.728503 2.767548 2.815969 2.936813 2.921275 2.913146 2.951326 3.077667 3.026888 2.983650 3.020955 2.838536 3.050914 2.773682 2.815119 2.622734 2.613339 2.689322 2.613839 2.632885 2.710680 2.610809 2.709720 2.713585 2.766630 2.670272 2.717302 2.863873 2.817855 2.951176 5.132037 5.247595 57.407761 57.408028 57.409685 57.408848 57.406518 57.399445 57.396990 57.394425 57.384582 57.394336 57.374331 57.381234 105.848606 105.842131</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.133508248869D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2617.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T21:27:50.000+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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.217730 -0.219500 -0.061424 -0.527234 -0.699871 -0.690237 0.246545 -0.446468 0.492058 -0.404734 -0.402712 -0.231297 -0.231916 -0.237579 0.219393 0.234394 0.228805 0.228146 0.209888 0.221124 0.217044 0.222782 0.210318 0.229294 0.226557 0.241922 0.239363 0.233613 0.233600 0.235857</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="47">-9.91336 -9.91277 -9.91269 -9.91244 -9.91239 -9.91182 -9.90717 -9.88112 -9.87471 -0.99967 -0.92228 -0.78423 -0.73674 -0.70898 -0.68056 -0.65664 -0.62007 -0.60964 -0.55290 -0.54076 -0.52068 -0.49085 -0.46719 -0.44152 -0.43122 -0.41835 -0.41290 -0.39692 -0.38590 -0.38054 -0.37679 -0.37570 -0.36370 -0.33952 -0.33271 -0.32989 -0.31999 -0.31412 -0.30484 -0.29988 -0.28798 -0.28628 -0.28462 -0.25376 -0.23516 -0.23176 -0.21603</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.05197 -0.04675 -0.03998 0.05712 0.08748 0.09054 0.09590 0.10616 0.11495 0.12053 0.12632 0.13352 0.13426 0.14436 0.14461 0.14821 0.15222 0.15914 0.16107 0.17115 0.18092 0.19237 0.19442 0.20124 0.20994 0.21370 0.21990 0.22779 0.22991 0.25185 0.26424 0.27135 0.27660 0.28358 0.28709 0.30032 0.31494 0.31933 0.32840 0.33185 0.33920 0.34612 0.34689 0.35245 0.35976 0.36581 0.36932 0.38296 0.39278 0.39809 0.40275 0.41653 0.42396 0.43859 0.44030 0.45756 0.47111 0.47523 0.48175 0.48681 0.49411 0.50780 0.52531 0.57489 0.60464 0.61775 0.63416 0.64018 0.66212 0.68404 0.70894 0.72387 0.75798 0.76721 0.82614 0.85521 0.86613 0.88103 0.89294 0.91510 0.91990 0.95521 0.96700 0.97234 0.98846 1.01164 1.02728 1.04215 1.05927 1.07738 1.09765 1.11977 1.13150 1.14305 1.15824 1.16854 1.18468 1.23022 1.26156 1.29495 1.30108 1.34697 1.37944 1.48354 1.68439 1.74526 22.30774 22.39561 22.51555 22.53962 22.54686 22.59376 22.63182 22.63989 22.65195 22.66293 22.66505 22.77110 41.51682 41.54739</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.80109 -18.75541 -10.02217 -9.95625 -9.92176 -9.91336 -9.91277 -9.91269 -9.91244 -9.91239 -9.91182 -9.90717 -9.88112 -9.87471 -0.99967 -0.92228 -0.78423 -0.73674 -0.70898 -0.68056 -0.65664 -0.62007 -0.60964 -0.55290 -0.54076 -0.52068 -0.49085 -0.46719 -0.44152 -0.43122 -0.41835 -0.41290 -0.39692 -0.38590 -0.38054 -0.37679 -0.37570 -0.36370 -0.33952 -0.33271 -0.32989 -0.31999 -0.31412 -0.30484 -0.29988 -0.28798 -0.28628 -0.28462 -0.25376 -0.23516 -0.23176 -0.21603 -0.05197 -0.04675 -0.03998 0.05712 0.08748 0.09054 0.09590 0.10616 0.11495 0.12053 0.12632 0.13352 0.13426 0.14436 0.14461 0.14821 0.15222 0.15914 0.16107 0.17115 0.18092 0.19237 0.19442 0.20124 0.20994 0.21370 0.21990 0.22779 0.22991 0.25185 0.26424 0.27135 0.27660 0.28358 0.28709 0.30032 0.31494 0.31933 0.32840 0.33185 0.33920 0.34612 0.34689 0.35245 0.35976 0.36581 0.36932 0.38296 0.39278 0.39809 0.40275 0.41653 0.42396 0.43859 0.44030 0.45756 0.47111 0.47523 0.48175 0.48681 0.49411 0.50780 0.52531 0.57489 0.60464 0.61775 0.63416 0.64018 0.66212 0.68404 0.70894 0.72387 0.75798 0.76721 0.82614 0.85521 0.86613 0.88103 0.89294 0.91510 0.91990 0.95521 0.96700 0.97234 0.98846 1.01164 1.02728 1.04215 1.05927 1.07738 1.09765 1.11977 1.13150 1.14305 1.15824 1.16854 1.18468 1.23022 1.26156 1.29495 1.30108 1.34697 1.37944 1.48354 1.68439 1.74526 22.30774 22.39561 22.51555 22.53962 22.54686 22.59376 22.63182 22.63989 22.65195 22.66293 22.66505 22.77110 41.51682 41.54739</array>
                        <matrix cols="172"
                                dataType="xsd:double"
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                               size="172">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13249 0.85917 0.95879 0.89687 0.99400 1.22511 1.17423 0.18179 0.44588 0.39552 1.13253 0.85916 0.97561 0.85595 1.28064 1.02731 1.06924 0.43933 0.33075 0.27894 1.17438 0.81421 0.72734 0.55027 0.85597 0.84375 0.89153 0.04653 0.05213 0.09678 1.17426 0.81416 0.72636 0.66612 0.90028 0.90063 0.88095 0.13733 0.15200 0.15030 1.17425 0.81435 0.72476 0.69184 0.88921 0.91297 0.90390 0.18312 0.19816 0.20152 1.17426 0.81434 0.72490 0.69567 0.90621 0.88842 0.90897 0.19491 0.17361 0.21410 1.17470 0.81390 0.81105 0.25749 0.81004 0.76100 0.84781 0.04607 0.13104 0.08108 1.17440 0.81409 0.74364 0.70568 0.80758 0.94934 0.83902 0.06312 0.20712 0.13332 1.17438 0.81399 0.75643 0.38975 0.87799 0.88834 0.82469 -0.11243 -0.14341 0.05156 1.17441 0.81405 0.75483 0.55121 0.89252 0.90336 0.80935 0.08625 0.21384 0.18578 1.17441 0.81405 0.75485 0.55032 0.89772 0.88589 0.82168 0.12365 0.12529 0.23622 1.17442 0.81416 0.75634 0.51671 0.89435 0.88973 0.81941 0.07801 0.06868 0.21265 1.17442 0.81415 0.75633 0.51659 0.88831 0.90286 0.81233 0.03635 0.16435 0.15884 1.17443 0.81417 0.75697 0.53032 0.90767 0.88192 0.80912 0.15850 0.03967 0.15918 0.51702 0.27383 0.51033 0.25087 0.50793 0.26928 0.50792 0.24297 0.51091 0.28474 0.51143 0.28074 0.51079 0.27193 0.51068 0.26742 0.51094 0.27653 0.51140 0.25521 0.51201 0.25784 0.51554 0.25055 0.51555 0.25131 0.51583 0.25579 0.51585 0.25598 0.51569 0.25374</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.263831 -0.249464 -0.052883 -0.502388 -0.694064 -0.695385 0.265816 -0.437320 0.478708 -0.385607 -0.384071 -0.224457 -0.224535 -0.231951 0.209148 0.238799 0.222787 0.249109 0.204349 0.207830 0.217277 0.221899 0.212537 0.233392 0.230146 0.233911 0.233134 0.228372 0.228171 0.230572</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">-4.82710227e-01 -4.92680679e-01 -4.51844990e-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">-1.2269 -1.2523 -1.1485</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0958</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7982 -82.1068 -84.8135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7202 -3.2307 -5.7387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4413 -0.8673 -3.5740 -3.7202 -3.2307 -5.7387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.9818 15.8807 -0.5875 -20.9661 -18.0766 -37.0863 -3.8870 3.9928 -4.3448 1.5741</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4573.2467 -677.9417 -349.7777 134.3569 24.4585 98.2440 -8.3330 -47.5266 8.6506 -882.0079 -872.6171 -172.4227 -52.9353 -26.1305 22.3711</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">-616.5204656</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.385E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.304E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3020145,-0.6448234,-2.6571911,-2.7658872,-2.4019265,-4.2666005</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4827102 -0.4926807 -0.451845</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="0.48221073"
                        y3="0.36076189"
                        z3="-0.24636847">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011025 -0.000041352 0.000027831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011814 0.000015421 0.000014636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044715 -0.000048080 -0.000009164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006508 0.000026710 0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010170 0.000025813 -0.000029582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020232 0.000003515 0.000020896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018648 0.000001109 -0.000037395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010907 0.000017037 -0.000021663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014788 0.000000906 0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002517 0.000003332 0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014035 -0.000002885 -0.000002243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002786 -0.000002808 0.000003983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002681 0.000001400 0.000004144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004800 0.000003079 -0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002053 0.000007333 -0.000007943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001811 0.000000807 -0.000000209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004975 -0.000001663 0.000005888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007973 -0.000006085 0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002128 -0.000002754 0.000004473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004039 -0.000000104 0.000004942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001728 -0.000008222 -0.000008496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006116 0.000003967 -0.000005400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003232 0.000003207 -0.000008989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002287 0.000002187 0.000016348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000519 -0.000007760 -0.000004624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000654 0.000001075 0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003690 -0.000000868 0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001806 0.000003141 0.000003252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001850 -0.000000392 0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000957 0.000002934 0.000002731</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.15518147"
                        y3="1.44555679"
                        z3="0.96000394"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.67569702"
                        y3="-0.94749683"
                        z3="-0.55805058"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.72632758"
                        y3="0.17569204"
                        z3="-1.093451"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.75553725"
                        y3="-0.39362707"
                        z3="0.39978979"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.87853754"
                        y3="-2.10261604"
                        z3="0.09346812"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.812888"
                        y3="0.74220419"
                        z3="-0.02134235"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51201997"
                        y3="0.85260807"
                        z3="0.77549786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8767067"
                        y3="0.37541366"
                        z3="0.34775074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.68473327"
                        y3="1.17273586"
                        z3="-0.50169466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37021447"
                        y3="-0.87943357"
                        z3="0.78584014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.95961764"
                        y3="0.72321326"
                        z3="-0.91130698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64450752"
                        y3="-1.33264507"
                        z3="0.37865214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.44223147"
                        y3="-0.53158928"
                        z3="-0.47155576"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.18761471"
                        y3="-1.3500157"
                        z3="-1.4568172"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1037716"
                        y3="-0.22207609"
                        z3="-1.9124388"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.34328151"
                        y3="1.00530714"
                        z3="-1.48719174"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.29663221"
                        y3="0.06700843"
                        z3="1.29200699"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.42870073"
                        y3="-1.20563252"
                        z3="0.73210644"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.3710072"
                        y3="0.38007451"
                        z3="-0.09598779"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.39850723"
                        y3="-1.76965703"
                        z3="1.0332647"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.08481909"
                        y3="-2.47884888"
                        z3="-0.57780221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.55002369"
                        y3="-2.94492033"
                        z3="0.3417473"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4368048"
                        y3="1.9538196"
                        z3="0.81376926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20905614"
                        y3="0.45075852"
                        z3="1.75863946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.31128536"
                        y3="2.14541545"
                        z3="-0.8443734"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75227469"
                        y3="-1.50254287"
                        z3="1.44378388"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57544918"
                        y3="1.34826589"
                        z3="-1.56741551"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01596141"
                        y3="-2.30391554"
                        z3="0.72380794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.43227492"
                        y3="-0.88071851"
                        z3="-0.78583226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000007651</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.48221"
                        y3="0.36076"
                        z3="-0.24637"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.15518"
                        y3="1.44556"
                        z3="0.9600"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.6757"
                        y3="-0.9475"
                        z3="-0.55805"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.72633"
                        y3="0.17569"
                        z3="-1.09345"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.75554"
                        y3="-0.39363"
                        z3="0.39979"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.87854"
                        y3="-2.10262"
                        z3="0.09347"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81289"
                        y3="0.7422"
                        z3="-0.02134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51202"
                        y3="0.85261"
                        z3="0.7755"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87671"
                        y3="0.37541"
                        z3="0.34775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.68473"
                        y3="1.17274"
                        z3="-0.5017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37021"
                        y3="-0.87943"
                        z3="0.78584"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.95962"
                        y3="0.72321"
                        z3="-0.91131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64451"
                        y3="-1.33265"
                        z3="0.37865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.44223"
                        y3="-0.53159"
                        z3="-0.47156"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.18762"
                        y3="-1.35002"
                        z3="-1.45682"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10377"
                        y3="-0.22208"
                        z3="-1.91244"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.34328"
                        y3="1.00531"
                        z3="-1.48719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.29663"
                        y3="0.06701"
                        z3="1.29201"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.4287"
                        y3="-1.20563"
                        z3="0.73211"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.37101"
                        y3="0.38008"
                        z3="-0.09599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.39851"
                        y3="-1.76966"
                        z3="1.03327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.08482"
                        y3="-2.47885"
                        z3="-0.5778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.55002"
                        y3="-2.94492"
                        z3="0.34175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.43681"
                        y3="1.95382"
                        z3="0.81377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20906"
                        y3="0.45076"
                        z3="1.75864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.31129"
                        y3="2.14541"
                        z3="-0.84437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75228"
                        y3="-1.50254"
                        z3="1.44378"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57545"
                        y3="1.34827"
                        z3="-1.56742"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01596"
                        y3="-2.30392"
                        z3="0.72381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.43228"
                        y3="-0.88072"
                        z3="-0.78583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/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-15478.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=000007651-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000007651</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000235 0.000043 0.096395 0.031194</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">-1.157115e-05</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">842.3952130684</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.482211"
                                 y3="0.360762"
                                 z3="-0.246368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.155181"
                                 y3="1.445557"
                                 z3="0.960004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.675697"
                                 y3="-0.947497"
                                 z3="-0.558051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.726328"
                                 y3="0.175692"
                                 z3="-1.093451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.755537"
                                 y3="-0.393627"
                                 z3="0.39979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.878538"
                                 y3="-2.102616"
                                 z3="0.093468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.812888"
                                 y3="0.742204"
                                 z3="-0.021342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.51202"
                                 y3="0.852608"
                                 z3="0.775498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.876707"
                                 y3="0.375414"
                                 z3="0.347751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.684733"
                                 y3="1.172736"
                                 z3="-0.501695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.370214"
                                 y3="-0.879434"
                                 z3="0.78584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.959618"
                                 y3="0.723213"
                                 z3="-0.911307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.644508"
                                 y3="-1.332645"
                                 z3="0.378652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.442231"
                                 y3="-0.531589"
                                 z3="-0.471556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.187615"
                                 y3="-1.350016"
                                 z3="-1.456817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.103772"
                                 y3="-0.222076"
                                 z3="-1.912439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.343282"
                                 y3="1.005307"
                                 z3="-1.487192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.296632"
                                 y3="0.067008"
                                 z3="1.292007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.428701"
                                 y3="-1.205633"
                                 z3="0.732106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.371007"
                                 y3="0.380075"
                                 z3="-0.095988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.398507"
                                 y3="-1.769657"
                                 z3="1.033265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.084819"
                                 y3="-2.478849"
                                 z3="-0.577802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.550024"
                                 y3="-2.94492"
                                 z3="0.341747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.436805"
                                 y3="1.95382"
                                 z3="0.813769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.209056"
                                 y3="0.450759"
                                 z3="1.758639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.311285"
                                 y3="2.145415"
                                 z3="-0.844373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.752275"
                                 y3="-1.502543"
                                 z3="1.443784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.575449"
                                 y3="1.348266"
                                 z3="-1.567416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.015961"
                                 y3="-2.303916"
                                 z3="0.723808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.432275"
                                 y3="-0.880719"
                                 z3="-0.785832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.330438 0.000000 3.465118 3.216079 0.000000 2.405798 2.481017 1.565090 0.000000 4.387247 3.233928 1.546055 2.582941 0.000000 3.453419 3.723394 1.547333 2.573447 2.556873 0.000000 1.402439 1.254954 2.571615 1.518132 3.182239 3.040032 0.000000 1.508184 2.738538 4.749285 3.799748 5.425994 4.549110 2.460150 0.000000 2.432629 4.216181 5.779253 4.827513 6.676885 5.368207 3.726107 1.507664 0.000000 3.279333 5.063177 6.704747 5.533882 7.656617 6.483219 4.543643 2.540548 1.417811 0.000000 3.277174 5.090689 6.193845 5.533513 7.152718 5.433687 4.558464 2.540268 1.417785 2.442963 0.000000 4.505925 6.435398 7.823944 6.710799 8.883706 7.466944 5.840738 3.840311 2.458599 1.412510 2.824003 0.000000 4.504230 6.456994 7.389936 6.710419 8.452394 6.574520 5.852193 3.839961 2.458361 2.823670 1.412454 2.447415 0.000000 5.009703 7.034509 8.129035 7.230162 9.239979 7.508731 6.399356 4.349449 2.841801 2.448353 2.448529 1.414505 1.414534 0.000000 4.256990 4.217468 1.109893 2.143637 2.164302 2.164133 3.475241 5.649898 6.558169 7.382798 6.946660 8.424563 8.044340 8.724380 0.000000 2.396863 3.321833 2.198079 1.102967 3.522455 2.856634 2.142591 3.901579 4.616239 5.183192 5.265869 6.217760 6.286906 6.709851 2.412932 0.000000 3.184464 2.755753 2.187978 1.106312 2.740836 3.517621 2.135426 4.472856 5.568848 6.110336 6.431404 7.331001 7.601092 8.000486 2.502272 1.795463 0.000000 4.123433 2.568353 2.199431 2.857985 1.104006 2.855653 2.889595 4.899702 6.252747 7.292425 6.752688 8.570348 8.115106 8.935110 3.094491 3.893672 3.084352 0.000000 5.280035 4.218611 2.191840 3.541686 1.105865 2.777727 4.175626 6.287321 7.484412 8.544397 7.805919 9.724288 9.080979 9.966867 2.520422 4.360752 3.763311 1.792954 0.000000 4.891146 3.548508 2.202277 2.833908 1.105990 3.523074 3.577278 5.965969 7.261287 8.104805 7.892432 9.372462 9.189026 9.862648 2.499097 3.786411 2.537328 1.782925 1.789843 0.000000 3.138206 3.225240 2.199875 2.900822 2.801846 1.106576 2.786502 3.926052 4.832051 6.070676 4.857408 7.100811 6.094057 7.112875 3.094756 3.340516 3.865971 2.653896 3.096917 3.838270 0.000000 3.277437 4.215538 2.208240 2.779211 3.526552 1.105506 3.280057 4.435493 4.969623 6.007370 4.925948 6.848332 5.920623 6.812158 2.543360 2.621953 3.814454 3.856124 3.810313 4.382308 1.787985 0.000000 4.548064 4.648023 2.194340 3.532207 2.822362 1.105446 4.091987 5.577594 6.361923 7.519221 6.285910 8.451039 7.373065 8.388192 2.486981 3.819277 4.357987 3.245324 2.589773 3.816174 1.784778 1.791541 0.000000 2.122808 2.645394 5.216532 4.099346 5.713344 5.288195 2.688223 1.104441 2.186746 2.719139 3.430186 4.111021 4.612975 4.885975 6.120143 4.315236 4.525832 5.118027 6.662805 6.085640 4.685238 5.286172 6.333661 0.000000 2.122735 2.686458 4.734288 4.102019 5.215999 4.338866 2.709526 1.104462 2.185713 3.429189 2.717785 4.611893 4.109407 4.884521 5.736956 4.390751 4.843764 4.546013 5.965041 5.880624 3.500828 4.393566 5.260124 1.789928 0.000000 3.368414 4.867740 6.744779 5.414739 7.611481 6.771970 4.433417 2.744574 2.177825 1.096812 3.436681 2.178105 3.920481 3.441842 7.404649 5.122354 5.804067 7.249032 8.580338 7.917962 6.405892 6.385970 7.853237 2.509944 3.750586 0.000000 3.364736 4.918694 5.811910 5.414048 6.683654 4.860851 4.460479 2.744371 2.177956 3.436784 1.096815 3.920817 2.178054 3.441968 6.612038 5.270003 6.390981 6.251064 7.222261 7.527038 4.179577 4.445590 5.604401 3.751510 2.509193 4.342321 0.000000 5.319799 7.190181 8.623848 7.410501 9.693884 8.380277 6.600644 4.716607 3.449277 2.177471 3.919633 1.095636 3.441092 2.180025 9.169746 6.870008 7.926560 9.409131 10.577959 10.101212 8.069761 7.745019 9.386142 4.813015 5.561794 2.506926 5.016448 0.000000 5.317453 7.224772 7.914837 7.410084 8.982949 6.926180 6.618880 4.716346 3.449150 3.919328 2.177494 3.440972 1.095663 2.179850 8.541880 6.981045 8.366477 8.662756 9.508309 9.797502 6.444113 6.240537 7.602696 5.562982 4.811615 5.016140 2.506958 4.347547 0.000000 6.067408 8.125823 9.111065 8.232462 10.268129 8.446053 7.463961 5.445281 3.937632 3.441860 3.441856 2.181069 2.180911 1.095832 9.654675 7.648206 9.003299 9.993359 10.971349 10.898458 8.088292 7.687912 9.285152 5.962219 5.960636 4.347585 4.347442 2.512648 2.512061 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O2</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="0.329246"
                                 y3="-0.443851"
                                 z3="0.236845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.973068"
                                 y3="-1.549969"
                                 z3="-0.990059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.574116"
                                 y3="0.69264"
                                 z3="0.668409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.561999"
                                 y3="-0.407445"
                                 z3="1.132025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.645696"
                                 y3="0.133128"
                                 z3="-0.29541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.845883"
                                 y3="1.914329"
                                 z3="0.058988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.644658"
                                 y3="-0.878008"
                                 z3="0.017673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.666262"
                                 y3="-0.83839"
                                 z3="-0.825191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.01521"
                                 y3="-0.316624"
                                 z3="-0.399571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.877103"
                                 y3="-1.113223"
                                 z3="0.395889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.439794"
                                 y3="0.979845"
                                 z3="-0.785592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.13731"
                                 y3="-0.622541"
                                 z3="0.80368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.699187"
                                 y3="1.474292"
                                 z3="-0.380034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.550983"
                                 y3="0.673435"
                                 z3="0.416193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.086215"
                                 y3="1.027136"
                                 z3="1.594546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.942519"
                                 y3="-0.01919"
                                 z3="1.957881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.130893"
                                 y3="-1.283514"
                                 z3="1.496427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.183656"
                                 y3="-0.262218"
                                 z3="-1.21685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.363132"
                                 y3="0.926484"
                                 z3="-0.576139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.213689"
                                 y3="-0.691898"
                                 z3="0.173557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.369752"
                                 y3="1.649632"
                                 z3="-0.904207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.057437"
                                 y3="2.296326"
                                 z3="0.73321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.561376"
                                 y3="2.734029"
                                 z3="-0.136388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6425"
                                 y3="-1.938915"
                                 z3="-0.915026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.324776"
                                 y3="-0.405687"
                                 z3="-1.782264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.557131"
                                 y3="-2.117871"
                                 z3="0.69804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.779859"
                                 y3="1.602764"
                                 z3="-1.401598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.795195"
                                 y3="-1.247414"
                                 z3="1.417797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.017184"
                                 y3="2.477557"
                                 z3="-0.684692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.52955"
                                 y3="1.054708"
                                 z3="0.729062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,14,12,13,10,11,4,8,3,9,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:30OO1CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s1;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6560726 0.2768517 0.2592553</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= 6786 NPrTT= 34272 LenC2= 6136 LenP2D= 20304.</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= 172 RedAO= T EigKep= 1.13D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.211496659738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.200299606670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011197053068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.382035067429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181735460759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.829704752058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.552330315371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.477113768497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647409016439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.517523611651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040409843153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520233886563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002710274912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520414675335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180788772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520424258346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009583012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423459697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000798649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423696477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423726558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423904431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423915814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423917947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423918044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.520423918034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-616.520423918</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.133510407297e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.120963525371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.048696847654e+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=113383711.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      110058 IEndB=      110058 NGot=  4160749568 MDV=  4049954630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4049954630 LenY=  4049924605</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749092 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=113282498.</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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.41D+02 7.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 4.97D+01 1.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 1.98D-01 6.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 3.56D-05 5.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 6.30D-09 7.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.37D-13 4.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 2.31D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 133.97 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">178.020 -11.007 124.555 -14.300 -9.051 99.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.911 -29.581 233.214 -43.178 -18.191 182.902</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">PT939.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T21:29:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.80109 -18.75541 -10.02217 -9.95624 -9.92175 -9.91336 -9.91277 -9.91269 -9.91244 -9.91239 -9.91181 -9.90717 -9.88112 -9.87470 -0.99967 -0.92228 -0.78422 -0.73674 -0.70898 -0.68056 -0.65665 -0.62007 -0.60964 -0.55290 -0.54076 -0.52068 -0.49085 -0.46719 -0.44151 -0.43122 -0.41835 -0.41290 -0.39692 -0.38591 -0.38054 -0.37679 -0.37570 -0.36370 -0.33952 -0.33271 -0.32989 -0.31999 -0.31412 -0.30485 -0.29988 -0.28798 -0.28628 -0.28462 -0.25377 -0.23516 -0.23177 -0.21603</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.05196 -0.04675 -0.03999 0.05712 0.08748 0.09055 0.09590 0.10616 0.11495 0.12053 0.12632 0.13352 0.13426 0.14436 0.14462 0.14821 0.15222 0.15915 0.16107 0.17115 0.18093 0.19237 0.19442 0.20124 0.20994 0.21370 0.21990 0.22778 0.22992 0.25186 0.26423 0.27134 0.27660 0.28358 0.28709 0.30032 0.31494 0.31934 0.32839 0.33185 0.33920 0.34613 0.34690 0.35246 0.35976 0.36582 0.36932 0.38298 0.39280 0.39813 0.40276 0.41654 0.42398 0.43861 0.44031 0.45757 0.47111 0.47523 0.48177 0.48682 0.49413 0.50781 0.52532 0.57489 0.60465 0.61775 0.63418 0.64020 0.66211 0.68405 0.70894 0.72387 0.75798 0.76721 0.82614 0.85521 0.86613 0.88105 0.89294 0.91510 0.91990 0.95521 0.96700 0.97233 0.98846 1.01163 1.02731 1.04216 1.05927 1.07738 1.09765 1.11977 1.13150 1.14305 1.15824 1.16854 1.18468 1.23022 1.26157 1.29496 1.30108 1.34697 1.37944 1.48355 1.68439 1.74527 22.30774 22.39562 22.51555 22.53963 22.54686 22.59376 22.63182 22.63989 22.65196 22.66293 22.66505 22.77111 41.51682 41.54739</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.263844 -0.249478 -0.052680 -0.502459 -0.694067 -0.695422 0.265868 -0.437279 0.478815 -0.385618 -0.384164 -0.224444 -0.224568 -0.231948 0.209113 0.238794 0.222767 0.249092 0.204339 0.207816 0.217247 0.221897 0.212536 0.233380 0.230124 0.233930 0.233148 0.228368 0.228169 0.230567</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.263844 -0.249478 0.156434 -0.040898 -0.032821 -0.043741 0.265868 0.026225 0.478815 -0.151688 -0.151016 0.003924 0.003601 -0.001381</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">-4.67844752e-01 4.93557999e-01 4.66185066e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78020300e+02 -1.10073366e+01 1.24554506e+02 -1.42997622e+01 -9.05139374e+00 9.93233862e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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                             dictRef="cc:moi.eigenvectors"
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                             dictRef="cc:zpe.correction"
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               </property>
               <property>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O2)]</scalar>
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                         units="nonsi:debye">-0.4826629 -0.4927092 -0.4517532</array>
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                         dictRef="cc:polarizability"
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