<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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="-2.6971"
                        y3="0.3234"
                        z3="0.2741"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6485"
                        y3="-2.0855"
                        z3="0.3756"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3743"
                        y3="2.0329"
                        z3="-0.5311"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.2004"
                        y3="-1.7567"
                        z3="-0.9577"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3575"
                        y3="0.0509"
                        z3="0.4535"/>
                  <atom elementType="C" id="a6" x3="0.9792" y3="0.7299" z3="0.2095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5073"
                        y3="0.9358"
                        z3="-0.0040"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3906"
                        y3="-1.3553"
                        z3="-0.1318"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6214"
                        y3="0.5306"
                        z3="-0.9973"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5159"
                        y3="1.5288"
                        z3="1.2004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8487"
                        y3="1.1542"
                        z3="-1.2217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7432"
                        y3="2.1525"
                        z3="0.9759"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4095"
                        y3="1.9652"
                        z3="-0.2352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8691"
                        y3="1.0562"
                        z3="-0.0963"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7669"
                        y3="-3.4218"
                        z3="-0.1228"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.0940"
                        y3="0.2481"
                        z3="0.2756"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9569"
                        y3="-4.0892"
                        z3="0.5332"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4932"
                        y3="-0.0747"
                        z3="1.5380"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1963"
                        y3="-0.0815"
                        z3="-1.7868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0034"
                        y3="1.6823"
                        z3="2.1453"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3658"
                        y3="1.0119"
                        z3="-2.1661"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1796"
                        y3="2.7848"
                        z3="1.7437"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.3645"
                        y3="2.4519"
                        z3="-0.4104"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8831"
                        y3="2.0150"
                        z3="0.4338"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8596"
                        y3="1.2377"
                        z3="-1.1768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.1462"
                        y3="-3.9808"
                        z3="0.1103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9101"
                        y3="-3.3946"
                        z3="-1.2087"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1082"
                        y3="0.0430"
                        z3="1.3511"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.0104"
                        y3="0.7798"
                        z3="0.0051"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0844"
                        y3="-0.7218"
                        z3="-0.2327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0778"
                        y3="-5.1148"
                        z3="0.1735"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.8751"
                        y3="-3.5303"
                        z3="0.3243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.8369"
                        y3="-4.1076"
                        z3="1.6214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/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-12816.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=000066514.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000066514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 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="33">15.9949146 15.9949146 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 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="33">0 0 0 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="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 5 5 5 5 6 6 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 14 8 15 7 8 6 7 8 18 9 10 11 19 12 20 13 21 13 22 23 16 24 25 17 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3667 1.431 1.3676 1.4311 1.2244 1.2243 1.519 1.5213 1.5235 1.1002 1.3815 1.3814 1.3948 1.0857 1.3949 1.0858 1.3948 1.0861 1.3949 1.0862 1.0861 1.5138 1.0957 1.0957 1.5139 1.0957 1.0956 1.095 1.0935 1.0951 1.0936 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 8 6 6 6 7 7 8 5 5 9 1 1 3 2 2 4 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 16 16 24 2 2 2 17 17 26 14 14 14 28 28 29 15 15 15 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">14 15 7 8 18 8 18 18 9 10 10 3 5 5 4 5 5 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 16 24 25 24 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">115.5217 115.607 110.9023 111.7153 108.5375 113.8866 105.6423 105.7035 119.0064 119.0253 121.9683 125.7072 109.641 124.6497 125.2934 109.4977 125.1789 119.0173 122.3143 118.6595 119.0124 121.5069 119.4806 119.9971 120.0173 119.9851 119.9985 120.0024 119.9991 120.0064 120.0007 119.9929 109.0104 109.4724 109.4497 109.7507 109.7371 109.4062 109.012 109.4715 109.4385 109.7526 109.7354 109.4165 110.5961 110.9635 110.5894 108.856 106.8658 108.8562 110.967 110.5757 110.6042 108.8582 108.86 106.862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">14 14 7 7 7 15 15 8 8 8 7 7 8 8 18 18 6 6 8 8 18 18 6 6 7 7 18 18 5 5 10 10 5 5 9 9 6 6 19 19 6 6 20 20 9 9 21 21 10 10 22 22 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 14 14 14 8 8 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">3 5 16 24 25 4 5 17 26 27 9 10 9 10 9 10 1 3 1 3 1 3 2 4 2 4 2 4 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.004 179.4933 179.9974 -59.9414 59.9665 0.0124 -178.0759 179.9991 -59.937 59.9761 -89.9685 89.9902 38.25 -141.7913 154.4063 -25.635 -177.6807 1.8152 55.285 -125.219 -60.2713 119.2246 55.6743 -122.4167 -177.715 4.1939 -62.1946 119.7144 179.987 1.0928 0.0295 -178.8646 -179.9814 -0.1158 -0.024 179.8417 -0.0231 -179.7584 178.9119 -0.8235 0.012 179.9507 -179.8564 0.0823 0.0119 -179.9159 179.7474 -0.1804 -0.0063 179.9214 -179.945 -0.0173 59.1284 -179.9601 -59.0529 -60.7608 60.1506 -178.9421 178.9817 -60.1068 60.8004 -179.9499 -59.0471 59.1259 60.1599 -178.9374 -60.7643 -60.1104 60.7923 178.9654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 8148 LenP2D= 26434.</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= 202 RedAO= T EigKep= 9.14D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 169</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="93">0.00061 0.00253 0.00342 0.00581 0.00582 0.01027 0.01255 0.01724 0.02111 0.02141 0.02157 0.02159 0.02163 0.02188 0.02217 0.02242 0.02262 0.02352 0.04235 0.04283 0.05136 0.05455 0.05497 0.05548 0.05678 0.05704 0.05820 0.05824 0.05849 0.06005 0.06784 0.10821 0.11358 0.13572 0.13579 0.15676 0.15971 0.15993 0.15996 0.16000 0.16001 0.16001 0.16002 0.16013 0.16037 0.16139 0.17231 0.17709 0.21902 0.21964 0.21999 0.22169 0.23102 0.24063 0.24805 0.24978 0.25085 0.25274 0.25638 0.26593 0.29259 0.30223 0.30953 0.30965 0.32480 0.33868 0.34158 0.34162 0.34171 0.34221 0.34237 0.34244 0.34248 0.34288 0.34416 0.34489 0.35240 0.35264 0.35271 0.35319 0.35395 0.37682 0.40865 0.42527 0.43163 0.46452 0.46886 0.48335 0.48875 0.51445 0.51674 0.92804 0.94074</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.44360435D-09.</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">0.00144645 0.00000135 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.63484 2.83078 2.62532 2.83402 2.35523 2.36390 2.88885 2.90963 2.90843 2.08417 2.67866 2.67561 2.66723 2.06840 2.67072 2.07282 2.67355 2.07052 2.67115 2.07064 2.07088 2.88088 2.08807 2.08779 2.88054 2.08779 2.08794 2.08512 2.08867 2.08486 2.08866 2.08485 2.08499 2.02416 2.02318 1.98071 1.92309 1.91696 1.89475 1.87897 1.86532 2.10940 2.08915 2.08457 2.15947 1.89838 2.22533 2.16451 1.92144 2.19667 2.09552 2.08903 2.09861 2.10222 2.08906 2.09190 2.10103 2.08864 2.09351 2.09400 2.09182 2.09737 2.08902 2.09746 2.09671 1.86352 1.88748 1.88469 1.96747 1.96751 1.88987 1.86228 1.88608 1.88532 1.96844 1.96835 1.88994 1.93747 1.91485 1.93538 1.89102 1.89290 1.89103 1.91492 1.93600 1.93696 1.89091 1.89106 1.89278 0.04894 -3.09034 3.12592 -1.03563 1.00578 0.03127 -3.07620 3.12580 -1.03608 1.00502 -1.02775 2.12602 1.10109 -2.02833 -3.13175 0.02202 -2.91019 0.23383 1.22847 -1.91070 -0.78487 2.35915 1.66042 -1.44627 -2.44382 0.73268 -0.42164 2.75486 -3.13242 0.01537 -0.00297 -3.13836 3.13371 -0.00732 0.00412 -3.13691 0.00025 -3.13782 3.13562 -0.00245 -0.00254 3.13836 3.13848 -0.00380 0.00134 -3.13954 3.13940 -0.00148 -0.00020 3.14068 -3.14110 -0.00021 1.05809 -3.13556 -1.04734 -1.01208 1.07745 -3.11751 3.12487 -1.06879 1.01944 -3.13895 -1.05043 1.05493 1.07602 -3.11865 -1.01329 -1.07171 1.01680 3.12216</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 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 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 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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="159">-0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00007 0.00005 0.00000 0.00003 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00079 -0.00080 -0.00083 -0.00008 -0.00006 -0.00014 -0.00013 -0.00014 -0.00028 -0.00037 -0.00025 -0.00035 -0.00024 -0.00034 -0.00064 -0.00065 -0.00068 -0.00068 -0.00068 -0.00069 0.00074 0.00077 0.00070 0.00073 0.00073 0.00076 -0.00007 -0.00013 0.00003 -0.00003 0.00005 0.00003 -0.00004 -0.00007 0.00000 0.00003 0.00006 0.00009 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00017 -0.00017 -0.00013 -0.00014 -0.00014 -0.00012 -0.00012 -0.00013 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00068 -0.00071 -0.00069 -0.00004 -0.00006 -0.00006 -0.00007 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00009 -0.00013 -0.00011 -0.00015 -0.00011 -0.00014 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00146 -0.00151 -0.00152 -0.00012 -0.00012 -0.00020 -0.00021 -0.00020 -0.00028 -0.00037 -0.00024 -0.00034 -0.00022 -0.00031 -0.00074 -0.00078 -0.00079 -0.00083 -0.00079 -0.00083 0.00074 0.00074 0.00071 0.00072 0.00072 0.00073 -0.00008 -0.00012 0.00001 -0.00003 0.00007 0.00007 -0.00002 -0.00002 0.00001 0.00000 0.00006 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00026 -0.00027 -0.00027 -0.00021 -0.00022 -0.00021 -0.00018 -0.00019 -0.00019 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00004 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.63482 2.83075 2.62533 2.83397 2.35525 2.36391 2.88884 2.90963 2.90841 2.08418 2.67865 2.67562 2.66723 2.06841 2.67072 2.07282 2.67355 2.07052 2.67115 2.07065 2.07088 2.88088 2.08808 2.08778 2.88056 2.08779 2.08794 2.08512 2.08867 2.08486 2.08866 2.08485 2.08499 2.02418 2.02321 1.98065 1.92315 1.91695 1.89478 1.87896 1.86531 2.10942 2.08913 2.08457 2.15946 1.89841 2.22531 2.16449 1.92147 2.19667 2.09553 2.08901 2.09863 2.10222 2.08906 2.09190 2.10103 2.08864 2.09351 2.09400 2.09182 2.09737 2.08902 2.09745 2.09672 1.86352 1.88745 1.88474 1.96744 1.96754 1.88985 1.86228 1.88610 1.88535 1.96843 1.96834 1.88992 1.93746 1.91484 1.93537 1.89102 1.89291 1.89103 1.91492 1.93598 1.93694 1.89092 1.89107 1.89279 0.04895 -3.09037 3.12446 -1.03714 1.00426 0.03114 -3.07632 3.12560 -1.03628 1.00482 -1.02802 2.12565 1.10085 -2.02867 -3.13197 0.02170 -2.91093 0.23305 1.22768 -1.91153 -0.78566 2.35832 1.66116 -1.44553 -2.44311 0.73340 -0.42092 2.75558 -3.13250 0.01525 -0.00295 -3.13840 3.13378 -0.00725 0.00410 -3.13694 0.00027 -3.13782 3.13567 -0.00241 -0.00254 3.13838 3.13849 -0.00378 0.00131 -3.13956 3.13939 -0.00148 -0.00018 3.14069 -3.14109 -0.00022 1.05784 -3.13583 -1.04760 -1.01228 1.07724 -3.11772 3.12469 -1.06898 1.01925 -3.13901 -1.05049 1.05486 1.07595 -3.11872 -1.01337 -1.07175 1.01677 3.12212</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">0.000019 0.000003 0.007935 0.001446</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.424104e-09</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 5 5 5 5 6 6 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 14 8 15 7 8 6 7 8 18 9 10 11 19 12 20 13 21 13 22 23 16 24 25 17 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3943 1.498 1.3893 1.4997 1.2463 1.2509 1.5287 1.5397 1.5391 1.1029 1.4175 1.4159 1.4114 1.0945 1.4133 1.0969 1.4148 1.0957 1.4135 1.0957 1.0959 1.5245 1.105 1.1048 1.5243 1.1048 1.1049 1.1034 1.1053 1.1033 1.1053 1.1033 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 8 6 6 6 7 7 8 5 5 9 1 1 3 2 2 4 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 16 16 24 2 2 2 17 17 26 14 14 14 28 28 29 15 15 15 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">14 15 7 8 18 8 18 18 9 10 10 3 5 5 4 5 5 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 16 24 25 24 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">115.9758 115.9194 113.4864 110.1848 109.8337 108.5612 107.6568 106.8749 120.8596 119.6994 119.4373 123.7284 108.7693 127.5021 124.0175 110.0903 125.8601 120.0647 119.6926 120.2417 120.4484 119.6945 119.8571 120.3799 119.6704 119.9493 119.9773 119.8525 120.1702 119.6919 120.1753 120.1327 106.7719 108.1447 107.9847 112.7275 112.7302 108.2813 106.701 108.0644 108.0207 112.7831 112.7783 108.2857 111.0086 109.7126 110.8889 108.3473 108.4554 108.3478 109.7166 110.9244 110.9796 108.3412 108.3499 108.4485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">14 14 7 7 7 15 15 8 8 8 7 7 8 8 18 18 6 6 8 8 18 18 6 6 7 7 18 18 5 5 10 10 5 5 9 9 6 6 19 19 6 6 20 20 9 9 21 21 10 10 22 22 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 7 14 14 14 8 8 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 5 16 24 25 4 5 17 26 27 9 10 9 10 9 10 1 3 1 3 1 3 2 4 2 4 2 4 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">2.8041 -177.0634 179.1021 -59.3375 57.6271 1.7914 -176.2533 179.0954 -59.3628 57.5834 -58.8857 121.8118 63.0878 -116.2147 -179.4361 1.2614 -166.7417 13.3973 70.386 -109.475 -44.9695 135.1695 95.135 -82.8653 -140.0204 41.9792 -24.1579 157.8418 -179.4742 0.8807 -0.1699 -179.815 179.5483 -0.4193 0.2359 -179.7318 0.0145 -179.7837 179.6577 -0.1406 -0.1457 179.8146 179.8219 -0.2178 0.0768 -179.8826 179.8745 -0.0849 -0.0115 179.9479 -179.9717 -0.0123 60.6243 -179.6544 -60.008 -57.9878 61.7335 -178.6201 179.0419 -61.2369 58.4095 -179.8484 -60.1852 60.4428 61.6517 -178.6852 -58.0572 -61.4047 58.2585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.6971"
                                 y3="0.3234"
                                 z3="0.2741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6485"
                                 y3="-2.0855"
                                 z3="0.3756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3743"
                                 y3="2.0329"
                                 z3="-0.5311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.2004"
                                 y3="-1.7567"
                                 z3="-0.9577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.3575"
                                 y3="0.0509"
                                 z3="0.4535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.9792" y3="0.7299" z3="0.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5073"
                                 y3="0.9358"
                                 z3="-0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3906"
                                 y3="-1.3553"
                                 z3="-0.1318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6214"
                                 y3="0.5306"
                                 z3="-0.9973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5159"
                                 y3="1.5288"
                                 z3="1.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8487"
                                 y3="1.1542"
                                 z3="-1.2217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7432"
                                 y3="2.1525"
                                 z3="0.9759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4095"
                                 y3="1.9652"
                                 z3="-0.2352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.8691"
                                 y3="1.0562"
                                 z3="-0.0963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.7669"
                                 y3="-3.4218"
                                 z3="-0.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.0940"
                                 y3="0.2481"
                                 z3="0.2756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9569"
                                 y3="-4.0892"
                                 z3="0.5332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4932"
                                 y3="-0.0747"
                                 z3="1.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.1963"
                                 y3="-0.0815"
                                 z3="-1.7868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0034"
                                 y3="1.6823"
                                 z3="2.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3658"
                                 y3="1.0119"
                                 z3="-2.1661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1796"
                                 y3="2.7848"
                                 z3="1.7437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.3645"
                                 y3="2.4519"
                                 z3="-0.4104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8831"
                                 y3="2.0150"
                                 z3="0.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.8596"
                                 y3="1.2377"
                                 z3="-1.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.1462"
                                 y3="-3.9808"
                                 z3="0.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.9101"
                                 y3="-3.3946"
                                 z3="-1.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.1082"
                                 y3="0.0430"
                                 z3="1.3511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.0104"
                                 y3="0.7798"
                                 z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.0844"
                                 y3="-0.7218"
                                 z3="-0.2327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.0778"
                                 y3="-5.1148"
                                 z3="0.1735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.8751"
                                 y3="-3.5303"
                                 z3="0.3243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.8369"
                                 y3="-4.1076"
                                 z3="1.6214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13232 0.85931 0.94905 0.88266 0.99361 1.21232 1.24773 0.11632 0.38666 0.44020 1.13231 0.85931 0.94768 0.88748 1.17210 1.04990 1.23254 0.33846 0.18389 0.41935 1.13249 0.85916 0.97647 0.84451 1.31433 1.06357 1.01596 0.43148 0.22823 0.32950 1.13249 0.85916 0.97661 0.84028 1.09494 1.26817 1.03238 0.30606 0.39288 0.28870 1.17417 0.81381 0.71898 0.72201 0.89144 0.86381 0.93976 0.08422 0.09133 0.18171 1.17432 0.81391 0.75695 0.34213 0.86103 0.83717 0.91999 -0.07262 0.03829 -0.22318 1.17454 0.81392 0.80116 0.22185 0.84978 0.86071 0.76307 0.03817 0.08815 0.15429 1.17454 0.81385 0.80197 0.23242 0.78917 0.88630 0.79606 0.10867 0.07144 0.13489 1.17432 0.81397 0.75260 0.53604 0.89764 0.83799 0.91291 0.08400 0.21195 0.14907 1.17432 0.81401 0.75269 0.52978 0.89884 0.83147 0.91667 0.12333 0.17643 0.21325 1.17438 0.81409 0.75569 0.51567 0.89285 0.81726 0.91607 0.07918 0.13970 0.14280 1.17438 0.81410 0.75572 0.51303 0.89013 0.82516 0.91028 0.06340 0.20698 0.08425 1.17438 0.81413 0.75559 0.51956 0.90489 0.82443 0.89678 0.16802 0.18052 0.00983 1.17432 0.81425 0.74954 0.57354 0.76148 0.89590 0.96636 0.01251 0.10681 0.17267 1.17432 0.81424 0.74939 0.57538 0.95752 0.72321 0.94251 0.11345 0.03250 0.14655 1.17418 0.81434 0.72680 0.67333 0.88809 0.91748 0.93288 0.14689 0.19222 0.21975 1.17418 0.81434 0.72680 0.67366 0.89371 0.92123 0.92377 0.15836 0.19453 0.20342 0.50696 0.22613 0.52128 0.23714 0.52151 0.23986 0.52100 0.24853 0.52095 0.24799 0.52050 0.24639 0.51817 0.26116 0.51729 0.25404 0.51772 0.25506 0.51792 0.25935 0.51298 0.26243 0.51196 0.27449 0.51179 0.24971 0.51176 0.27332 0.51205 0.25393 0.51257 0.25834</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4785 -1.7343 1.5840</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3971</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.4861 -96.6627 -96.2879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3663 -4.7605 3.4580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6595 -3.5171 -3.1423 -3.3663 -4.7605 3.4580</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.4990 -44.4319 -1.0202 30.2047 41.0333 -10.5361 11.8119 12.7335 14.6841 7.0468</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3290.2150 -2161.2033 -392.1804 35.1512 -9.0661 8.0181 30.2431 -6.9801 9.2710 -930.6777 -659.1016 -449.8869 2.2978 -0.3042 19.9997</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.530393"
                                 y3="0.227085"
                                 z3="0.301044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.381855"
                                 y3="-2.174542"
                                 z3="0.499356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.471934"
                                 y3="1.870937"
                                 z3="-0.965704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.285875"
                                 y3="-1.442579"
                                 z3="-1.611969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.144721"
                                 y3="0.158944"
                                 z3="0.286562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.139571"
                                 y3="0.955259"
                                 z3="0.055382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.410561"
                                 y3="0.87621"
                                 z3="-0.217303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0508"
                                 y3="-1.212788"
                                 z3="-0.405013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.52991"
                                 y3="1.342207"
                                 z3="-1.251204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.959399"
                                 y3="1.299595"
                                 z3="1.1572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.724799"
                                 y3="2.067638"
                                 z3="-1.446512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.154943"
                                 y3="2.027189"
                                 z3="0.960588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.540443"
                                 y3="2.413261"
                                 z3="-0.343391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.859568"
                                 y3="0.754682"
                                 z3="-0.14493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.603794"
                                 y3="-3.548022"
                                 z3="-0.060454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.922664"
                                 y3="-0.111114"
                                 z3="0.521633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.091008"
                                 y3="-4.41764"
                                 z3="1.092769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.276328"
                                 y3="-0.034263"
                                 z3="1.364398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.897743"
                                 y3="1.080855"
                                 z3="-2.105661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.663628"
                                 y3="0.998474"
                                 z3="2.169629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.01853"
                                 y3="2.366525"
                                 z3="-2.458879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.780517"
                                 y3="2.291114"
                                 z3="1.820612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.466517"
                                 y3="2.97823"
                                 z3="-0.498681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.925688"
                                 y3="1.816732"
                                 z3="0.152748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.895249"
                                 y3="0.701034"
                                 z3="-1.247859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.351057"
                                 y3="-3.901634"
                                 z3="-0.489199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.342632"
                                 y3="-3.468584"
                                 z3="-0.878125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.850595"
                                 y3="-0.049779"
                                 z3="1.620967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.928114"
                                 y3="0.234089"
                                 z3="0.219087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.813709"
                                 y3="-1.167554"
                                 z3="0.222886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.273775"
                                 y3="-5.446475"
                                 z3="0.732607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.032494"
                                 y3="-4.024329"
                                 z3="1.512396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3400"
                                 y3="-4.460455"
                                 z3="1.899916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.779991 0.000000 2.329643 4.684959 0.000000 3.388991 2.332237 3.578237 0.000000 2.386689 2.401608 2.502117 2.487814 0.000000 3.749563 3.250678 2.949753 3.249859 1.528715 0.000000 1.394299 3.610187 1.246336 2.930324 1.539709 2.565888 0.000000 2.952987 1.389261 3.441418 1.250923 1.539073 2.515825 2.499620 0.000000 4.487653 4.092678 3.061395 3.343988 2.563050 1.417484 3.151583 3.121327 0.000000 4.694839 3.871825 4.075193 4.497674 2.546844 1.415869 3.664034 3.576797 2.446771 0.000000 5.835977 5.222249 4.228763 4.627435 3.857564 2.450718 4.475674 4.421523 1.411437 2.820468 0.000000 5.999868 5.055423 5.014281 5.522370 3.851290 2.455637 4.853453 4.758057 2.828773 1.413286 2.445565 0.000000 6.484575 5.633369 5.079893 5.578306 4.365687 2.837071 5.185640 5.103827 2.452249 2.447800 1.414781 1.413514 0.000000 1.497984 5.194721 2.760524 4.444259 3.786975 5.007170 2.453088 4.294799 5.533128 5.987724 6.838995 7.214209 7.586200 0.000000 4.919882 1.499697 5.873095 2.762535 3.797669 4.536521 4.863750 2.449599 5.117608 5.178778 6.160800 6.215615 6.651380 6.200161 0.000000 2.426107 5.691762 4.248321 5.274928 4.791339 6.172944 3.722324 5.080100 6.847686 7.053852 8.191718 8.367362 8.873833 1.524494 6.533980 0.000000 5.942630 2.426216 7.095928 4.249989 4.808546 5.472347 5.999916 3.717278 6.233994 5.783168 7.153744 6.768539 7.397533 7.265881 1.524315 7.418667 0.000000 2.505960 2.400479 3.238617 3.292751 1.102897 2.167360 2.148773 2.137896 3.463891 2.611624 4.618004 4.023216 4.845065 3.967381 3.892470 4.722774 4.599716 0.000000 4.274725 4.201175 2.745742 2.830619 2.767559 2.178156 2.989322 3.008777 1.094549 3.438201 2.178613 3.923313 3.444527 5.155857 5.069101 6.496199 6.364021 3.829262 0.000000 4.655799 3.807990 4.519210 4.905078 2.742422 2.178656 3.893974 3.802331 3.440659 1.096890 3.917355 2.178086 3.440833 5.993522 5.173698 6.879412 5.551740 2.340592 4.344131 0.000000 6.556289 6.026981 4.758092 5.113279 4.734661 3.441463 5.182909 5.143018 2.173406 3.916136 1.095673 3.438969 2.179419 7.433749 6.823874 8.836555 7.896483 5.589035 2.505084 5.013024 0.000000 6.811526 5.765302 5.960566 6.500663 4.723024 3.446032 5.753464 5.648870 3.924501 2.177085 3.440724 1.095738 2.180703 8.037093 6.908364 9.121590 7.264338 4.698244 5.019038 2.504786 4.347454 0.000000 7.560761 6.650684 6.058829 6.585453 5.461547 3.932933 6.248016 6.162755 3.444782 3.441715 2.182004 2.180406 1.095864 8.625137 7.596357 9.936891 8.284061 5.919523 4.349547 4.346896 2.512613 2.514328 0.000000 2.120335 5.882630 2.697180 5.194764 4.130603 5.138917 2.710605 4.950136 5.653301 5.992546 6.844674 7.129673 7.506338 1.104959 7.024404 2.201506 8.057188 4.267565 5.376562 5.998150 7.439424 7.898886 8.497208 0.000000 2.118150 5.441996 2.705686 4.213696 4.088370 5.206965 2.695627 4.376402 5.462917 6.357632 6.762552 7.506073 7.683703 1.104810 6.301254 2.201424 7.519450 4.523399 4.883939 6.532136 7.213928 8.417912 8.698621 1.790924 0.000000 4.735009 2.120671 5.899661 2.704036 4.139163 5.109594 4.901456 2.706868 5.622860 5.924662 6.783033 7.038811 7.419092 5.840329 1.104809 6.024069 2.201917 4.289285 5.384946 5.927848 7.384008 7.794566 8.398907 6.774201 5.858448 0.000000 5.481672 2.120163 6.036550 2.700973 4.089947 4.525821 5.185942 2.693344 4.828868 5.220965 5.734388 6.071973 6.301779 6.740655 1.104888 7.244712 2.201919 4.409592 4.733093 5.417236 6.273429 6.811798 7.173844 7.533423 6.705058 1.790915 0.000000 2.683689 5.757705 4.668551 5.764411 4.895861 6.272420 4.008806 5.338091 7.134272 6.957866 8.442717 8.296899 8.962968 2.178918 6.694419 1.103400 7.393230 4.581483 6.943305 6.620798 9.187317 8.945151 10.023488 2.548526 3.115537 6.287721 7.502649 0.000000 3.398717 6.759865 4.892907 6.164321 5.784275 7.106269 4.583780 6.084881 7.681915 8.014251 9.000502 9.288001 9.732356 2.163888 7.553035 1.105274 8.465813 5.772906 7.260427 7.875497 9.579208 10.052550 10.774686 2.553208 2.550002 6.979215 8.232704 1.790781 0.000000 2.676688 5.299466 4.670400 4.893221 4.854184 6.322653 3.994014 4.804332 6.979494 7.268752 8.371527 8.616844 9.106852 2.177307 5.924208 1.103262 6.795987 4.814066 6.564919 7.101928 9.001419 9.400842 10.189739 3.114396 2.549173 5.281810 6.663895 1.790367 1.790675 0.000000 6.844503 3.399333 7.997980 4.894969 5.799293 6.438854 6.934287 4.579605 7.077238 6.794101 7.957130 7.710150 8.250515 8.097878 2.163779 8.179635 1.105269 5.665158 7.127636 6.614709 8.618162 8.205961 9.093146 8.951247 8.272419 2.553316 2.551715 8.211055 9.186932 7.458313 0.000000 6.353096 2.678166 7.292199 4.669253 4.872649 5.264647 6.233921 3.990155 6.057209 5.336261 6.807825 6.179423 6.867345 7.765441 2.177593 8.041709 1.103257 4.612287 6.359317 5.079033 7.588565 6.560138 7.681454 8.453791 8.067602 3.114924 2.549383 7.948946 9.120201 7.529574 1.790593 0.000000 5.724384 2.681178 7.182020 4.672540 4.916981 5.776814 6.002256 4.001595 6.709421 6.029283 7.713744 7.134127 7.907164 7.001101 2.178342 6.965059 1.103328 4.500868 6.860164 5.623579 8.531194 7.578069 8.838294 7.787924 7.381516 2.549061 3.115540 6.817195 8.009568 6.341635 1.790749 1.790227 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4736819 0.3388513 0.2282772</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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 8092 LenP2D= 26052.</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= 202 RedAO= T EigKep= 1.03D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-804.449329259134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.359606858824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089722400310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.694438149260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334831290436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.762985863505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068547714244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.847030937543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084045074038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.851709039710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004678102167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.851965339603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256299893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852015521010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050181408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852024029429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008508418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066637216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042607787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066245000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000392216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066917382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000672383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066937267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066977127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066978641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066978669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.852066978676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-804.852066979</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">8.021244205319e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.310623051763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.488742248632e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.88260921e-01 -6.82335855e-01 6.23211709e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 6 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">0.007187159 -0.014313823 0.012851153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006650500 0.013691889 0.016281393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002620592 0.033542757 -0.015176568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020635557 -0.018829357 -0.026373082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004910582 0.001615714 0.009206136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029904916 -0.019086447 0.007134800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012971139 -0.029380382 0.005118758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003943877 0.026945798 0.012805302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010970457 0.001136905 -0.017177968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007257053 0.009931651 0.011411802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004714008 -0.001848763 -0.010861203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005079150 0.008120718 0.009056852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011503149 0.005818257 -0.001507088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028312438 0.011158529 -0.007023298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006367234 -0.029501608 -0.007570626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002182510 -0.008554103 0.003828287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004591079 0.005985805 0.006019108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018390 -0.001196757 0.005844692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005021096 -0.004761993 -0.003169874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004624400 -0.000488560 0.005433119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003411688 -0.000671018 -0.005801592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002874690 0.003900185 0.004532808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005971302 0.002957559 -0.000978297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002092528 0.008096028 0.000099952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002335106 0.004633739 -0.005834575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007511523 -0.002303968 -0.002499616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485703 0.000027072 -0.007432791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541560 0.000056546 0.006577342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004958003 0.003935052 -0.001917042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917428 -0.004681629 -0.004055795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129879 -0.005932008 -0.002681628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005671810 0.001933259 -0.002313911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001040316 -0.001937048 0.006173449</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033542757</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010662716</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872188535301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195404162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006868861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195389096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195421526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195434135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195435149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195435188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195435204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872195435226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-804.872195435</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.009975577351e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256763501236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.462587916767e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.811404 -18.808112 -18.765752 -18.765356 -10.036557 -10.033717 -9.960543 -9.958208 -9.941272 -9.921969 -9.907372 -9.906002 -9.905436 -9.903557 -9.901117 -9.899209 -9.897528 -1.015489 -1.009142 -0.936235 -0.934671 -0.783103 -0.740582 -0.707831 -0.699022 -0.673255 -0.654097 -0.595936 -0.576147 -0.547389 -0.536367 -0.524113 -0.501411 -0.467481 -0.461291 -0.447751 -0.439761 -0.431250 -0.417296 -0.404958 -0.399908 -0.389288 -0.379178 -0.373373 -0.369967 -0.361365 -0.356424 -0.351665 -0.349838 -0.346441 -0.323120 -0.320514 -0.318034 -0.310366 -0.303465 -0.299826 -0.298551 -0.262338 -0.259110 -0.238359 -0.233247 -0.221641 -0.218414 -0.059893 -0.051163 -0.035045 -0.027993 0.045223 0.056879 0.084909 0.086391 0.094116 0.099447 0.104516 0.106996 0.118681 0.131703 0.136027 0.146057 0.153559 0.156014 0.158382 0.160576 0.162544 0.165494 0.171814 0.183467 0.185068 0.189979 0.190828 0.193436 0.202111 0.217274 0.221760 0.237731 0.243077 0.253274 0.262453 0.266576 0.268665 0.269816 0.274622 0.285476 0.286003 0.290796 0.294481 0.300433 0.311496 0.324602 0.329583 0.338845 0.347337 0.353836 0.363751 0.371535 0.377867 0.393536 0.395533 0.400957 0.407494 0.422931 0.429179 0.429878 0.443426 0.455170 0.464838 0.469779 0.476446 0.488509 0.510822 0.525722 0.534977 0.539112 0.565706 0.576061 0.606850 0.627287 0.639509 0.658523 0.662780 0.692038 0.721549 0.744498 0.754393 0.763761 0.773490 0.793936 0.832994 0.851727 0.853823 0.859876 0.872154 0.888407 0.920181 0.921298 0.927942 0.939751 0.968710 0.976163 0.992517 1.011425 1.032112 1.049405 1.058798 1.061518 1.066780 1.074284 1.075560 1.084133 1.087916 1.114545 1.118138 1.167834 1.188709 1.219820 1.258282 1.268014 1.289228 1.338297 1.439549 1.500060 1.661324 1.683820 1.743582 1.778225 22.296553 22.430640 22.484173 22.484902 22.494702 22.550644 22.559717 22.612822 22.615712 22.644568 22.681585 22.690463 22.780970 41.502199 41.504415 41.544742 41.564896</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.115458 29.115519 29.116791 29.116707 15.956551 15.956620 15.959665 15.959684 15.953812 15.955271 15.954869 15.955837 15.956270 15.955747 15.954403 15.956548 15.956560 2.459990 2.520004 2.814075 2.821132 1.498540 1.545796 1.542858 1.542366 1.607722 1.643272 1.645924 1.584722 1.427069 1.525262 1.688928 1.664440 1.310425 1.313141 1.465930 1.189387 1.188240 1.476898 2.241956 1.904749 1.347187 1.436487 1.523187 1.255394 1.367837 1.290476 1.393077 1.448824 1.437807 1.201379 1.215358 1.310053 1.839906 2.047654 1.647761 1.472312 2.236748 2.265217 2.077455 2.214935 1.429019 1.521570 2.210371 2.135009 1.433129 1.793825 2.203210 2.227528 1.264172 1.238260 1.338296 1.518986 1.206045 1.159139 1.249371 1.308825 1.348275 1.553764 1.450477 1.155870 1.119844 1.100442 1.169849 1.465953 1.417507 1.181352 1.216174 1.351142 1.609915 1.608430 1.966368 1.360557 1.111348 1.430391 1.401039 1.387104 1.353358 1.342788 1.382630 1.421978 1.413060 1.338901 1.421918 1.629222 1.282663 1.749343 2.365347 1.712793 1.761692 1.522858 1.835016 1.781455 1.708779 1.639750 1.677027 2.127401 1.938917 2.141595 1.868929 2.025045 1.806872 1.995533 2.335708 2.407960 2.352869 2.108109 2.548093 1.965564 2.330059 2.594197 2.318402 1.861010 1.892674 2.195097 2.206846 3.346675 2.320933 2.024849 2.087331 2.372499 2.751978 2.647957 2.419799 2.507457 2.435209 2.698734 2.722161 2.807025 2.726130 2.959301 2.857384 2.779548 2.941668 2.917757 2.977526 3.036230 2.935659 2.999556 2.758049 2.651627 3.020083 2.936484 2.617511 2.532473 2.654118 2.657528 2.683438 2.749403 2.677964 2.743622 2.770450 2.791512 2.690346 2.982657 2.646593 2.639009 2.936247 2.812844 3.172783 2.951461 5.091863 5.104341 5.311356 5.413488 57.407062 57.399045 57.403971 57.400727 57.404376 57.407485 57.405356 57.382412 57.382228 57.399781 57.393138 57.395840 57.382805 105.849951 105.848199 105.840746 105.840453</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.009975577351D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3404.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T19:50:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C 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="33">-0.220190 -0.223015 -0.195711 -0.191674 -0.481245 0.552001 0.234366 0.190693 -0.370493 -0.430794 -0.247694 -0.237413 -0.248130 -0.227391 -0.229061 -0.685974 -0.683993 0.266905 0.241575 0.238627 0.230465 0.231057 0.233110 0.220662 0.228678 0.227227 0.222731 0.224585 0.213552 0.238504 0.214925 0.234018 0.229096</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="58">-10.03372 -9.96054 -9.95821 -9.94127 -9.92197 -9.90737 -9.90600 -9.90544 -9.90356 -9.90112 -9.89921 -9.89753 -1.01549 -1.00914 -0.93624 -0.93467 -0.78310 -0.74058 -0.70783 -0.69902 -0.67325 -0.65410 -0.59594 -0.57615 -0.54739 -0.53637 -0.52411 -0.50141 -0.46748 -0.46129 -0.44775 -0.43976 -0.43125 -0.41730 -0.40496 -0.39991 -0.38929 -0.37918 -0.37337 -0.36997 -0.36137 -0.35642 -0.35166 -0.34984 -0.34644 -0.32312 -0.32051 -0.31803 -0.31037 -0.30346 -0.29983 -0.29855 -0.26234 -0.25911 -0.23836 -0.23325 -0.22164 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.05989 -0.05116 -0.03504 -0.02799 0.04522 0.05688 0.08491 0.08639 0.09412 0.09945 0.10452 0.10700 0.11868 0.13170 0.13603 0.14606 0.15356 0.15601 0.15838 0.16058 0.16254 0.16549 0.17181 0.18347 0.18507 0.18998 0.19083 0.19344 0.20211 0.21727 0.22176 0.23773 0.24308 0.25327 0.26245 0.26658 0.26866 0.26982 0.27462 0.28548 0.28600 0.29080 0.29448 0.30043 0.31150 0.32460 0.32958 0.33884 0.34734 0.35384 0.36375 0.37153 0.37787 0.39354 0.39553 0.40096 0.40749 0.42293 0.42918 0.42988 0.44343 0.45517 0.46484 0.46978 0.47645 0.48851 0.51082 0.52572 0.53498 0.53911 0.56571 0.57606 0.60685 0.62729 0.63951 0.65852 0.66278 0.69204 0.72155 0.74450 0.75439 0.76376 0.77349 0.79394 0.83299 0.85173 0.85382 0.85988 0.87215 0.88841 0.92018 0.92130 0.92794 0.93975 0.96871 0.97616 0.99252 1.01142 1.03211 1.04941 1.05880 1.06152 1.06678 1.07428 1.07556 1.08413 1.08792 1.11455 1.11814 1.16783 1.18871 1.21982 1.25828 1.26801 1.28923 1.33830 1.43955 1.50006 1.66132 1.68382 1.74358 1.77823 22.29655 22.43064 22.48417 22.48490 22.49470 22.55064 22.55972 22.61282 22.61571 22.64457 22.68158 22.69046 22.78097 41.50220 41.50441 41.54474 41.56490</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.81140 -18.80811 -18.76575 -18.76536 -10.03656 -10.03372 -9.96054 -9.95821 -9.94127 -9.92197 -9.90737 -9.90600 -9.90544 -9.90356 -9.90112 -9.89921 -9.89753 -1.01549 -1.00914 -0.93624 -0.93467 -0.78310 -0.74058 -0.70783 -0.69902 -0.67325 -0.65410 -0.59594 -0.57615 -0.54739 -0.53637 -0.52411 -0.50141 -0.46748 -0.46129 -0.44775 -0.43976 -0.43125 -0.41730 -0.40496 -0.39991 -0.38929 -0.37918 -0.37337 -0.36997 -0.36137 -0.35642 -0.35166 -0.34984 -0.34644 -0.32312 -0.32051 -0.31803 -0.31037 -0.30346 -0.29983 -0.29855 -0.26234 -0.25911 -0.23836 -0.23325 -0.22164 -0.21841 -0.05989 -0.05116 -0.03504 -0.02799 0.04522 0.05688 0.08491 0.08639 0.09412 0.09945 0.10452 0.10700 0.11868 0.13170 0.13603 0.14606 0.15356 0.15601 0.15838 0.16058 0.16254 0.16549 0.17181 0.18347 0.18507 0.18998 0.19083 0.19344 0.20211 0.21727 0.22176 0.23773 0.24308 0.25327 0.26245 0.26658 0.26866 0.26982 0.27462 0.28548 0.28600 0.29080 0.29448 0.30043 0.31150 0.32460 0.32958 0.33884 0.34734 0.35384 0.36375 0.37153 0.37787 0.39354 0.39553 0.40096 0.40749 0.42293 0.42918 0.42988 0.44343 0.45517 0.46484 0.46978 0.47645 0.48851 0.51082 0.52572 0.53498 0.53911 0.56571 0.57606 0.60685 0.62729 0.63951 0.65852 0.66278 0.69204 0.72155 0.74450 0.75439 0.76376 0.77349 0.79394 0.83299 0.85173 0.85382 0.85988 0.87215 0.88841 0.92018 0.92130 0.92794 0.93975 0.96871 0.97616 0.99252 1.01142 1.03211 1.04941 1.05880 1.06152 1.06678 1.07428 1.07556 1.08413 1.08792 1.11455 1.11814 1.16783 1.18871 1.21982 1.25828 1.26801 1.28923 1.33830 1.43955 1.50006 1.66132 1.68382 1.74358 1.77823 22.29655 22.43064 22.48417 22.48490 22.49470 22.55064 22.55972 22.61282 22.61571 22.64457 22.68158 22.69046 22.78097 41.50220 41.50441 41.54474 41.56490</array>
                        <matrix cols="202"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13242 0.85924 0.95271 0.89945 0.97542 1.21159 1.22382 0.15238 0.41908 0.43782 1.13243 0.85923 0.95483 0.89644 1.22927 0.99786 1.18191 0.43927 0.18042 0.38406 1.13254 0.85913 0.97897 0.85383 1.31183 1.03777 1.02474 0.43659 0.26304 0.30916 1.13254 0.85914 0.97671 0.85585 1.03611 1.28806 1.05183 0.37740 0.43223 0.22131 1.17421 0.81388 0.71720 0.75352 0.87092 0.86044 0.94224 0.07642 0.07683 0.18804 1.17439 0.81396 0.75264 0.39585 0.85148 0.80639 0.92638 -0.05083 0.10664 -0.25565 1.17464 0.81391 0.80255 0.26144 0.85247 0.81116 0.76738 0.03768 0.10909 0.12904 1.17465 0.81388 0.80415 0.25228 0.73094 0.86212 0.83704 0.16544 0.04033 0.06027 1.17439 0.81400 0.75456 0.55913 0.88711 0.79388 0.92992 0.10117 0.17868 0.14764 1.17440 0.81405 0.75341 0.54805 0.87937 0.80491 0.92613 0.12556 0.20549 0.19693 1.17441 0.81413 0.75534 0.52726 0.87447 0.79674 0.93370 0.05254 0.19066 0.11660 1.17441 0.81415 0.75480 0.52417 0.87965 0.79862 0.92691 0.11006 0.18570 0.06045 1.17443 0.81416 0.75584 0.53607 0.89057 0.80073 0.90911 0.16243 0.21950 -0.02164 1.17444 0.81422 0.75096 0.60247 0.70107 0.92752 0.94541 0.02418 0.12998 0.15467 1.17444 0.81421 0.75122 0.60268 0.96792 0.69304 0.91261 0.17806 0.03369 0.09777 1.17421 0.81437 0.72614 0.68274 0.89200 0.90976 0.91967 0.16209 0.18882 0.20359 1.17421 0.81437 0.72614 0.68317 0.92892 0.90416 0.88886 0.21900 0.17852 0.15610 0.50570 0.22006 0.51214 0.22605 0.51637 0.25222 0.51583 0.25745 0.51615 0.25764 0.51593 0.25580 0.51284 0.25767 0.51257 0.25364 0.51272 0.25681 0.51263 0.25507 0.50877 0.26206 0.50707 0.28003 0.50851 0.25910 0.50699 0.28012 0.50845 0.25848 0.50865 0.26050</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C 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="33">-0.263939 -0.255724 -0.207588 -0.231181 -0.473692 0.478770 0.240639 0.258894 -0.340478 -0.428296 -0.235861 -0.228926 -0.241209 -0.224920 -0.225646 -0.673397 -0.673435 0.274232 0.261809 0.231413 0.226725 0.226206 0.228270 0.229488 0.233791 0.230468 0.232298 0.229174 0.212899 0.232390 0.212896 0.233068 0.230858</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.51547483e-01 -8.53562888e-01 8.88467831e-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">-0.3852 -2.1695 2.2583</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5273 -93.9003 -100.6284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2655 -1.5631 0.2910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8247 -1.5483 -8.2764 1.2655 -1.5631 0.2910</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.6215 -75.3676 27.2244 20.4033 29.8142 4.3133 10.1930 13.9129 13.0429 -5.3551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3106.3554 -2383.6607 -574.1241 -142.2955 42.6823 -220.0192 146.1047 10.1056 121.5348 -930.6466 -652.2283 -532.2513 49.1255 -16.3665 -37.7131</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">-804.8721954</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.225E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.652E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3044589,-1.1511557,-6.1533032,0.9409043,-1.162102,0.2163802</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1515475 -0.8535629 0.8884678</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.53039309"
                        y3="0.22708466"
                        z3="0.30104411">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017374 0.000017246 0.000008948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005420 -0.000024626 -0.000003803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003824 0.000008323 -0.000006642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001849 -0.000002543 -0.000001699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000540 0.000011856 0.000003487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009678 -0.000006657 -0.000006033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010792 -0.000022104 -0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006628 0.000009056 -0.000004120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002247 0.000002379 0.000000966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006251 0.000005725 0.000002640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002533 0.000001870 -0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003918 0.000000718 -0.000000805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000620 0.000001830 -0.000000883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017467 -0.000020480 -0.000000432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001446 0.000024741 0.000012079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000517 -0.000006032 0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004219 -0.000001658 0.000003203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002763 -0.000001653 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003192 -0.000000610 -0.000000783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000853 -0.000000169 -0.000000419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002222 0.000001087 -0.000000977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000809 0.000001914 -0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001750 0.000002088 -0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004405 0.000000330 0.000003630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000351 0.000004655 -0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001310 -0.000002811 -0.000002274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001418 -0.000001670 -0.000002822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000632 -0.000001570 0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000543 -0.000001740 0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000117 -0.000001641 -0.000000434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002436 0.000000318 -0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002306 0.000001209 -0.000001478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001978 0.000000620 -0.000001049</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.38185499"
                        y3="-2.1745423"
                        z3="0.49935643"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.47193438"
                        y3="1.87093686"
                        z3="-0.9657044"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.28587501"
                        y3="-1.44257914"
                        z3="-1.61196891"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14472075"
                        y3="0.15894352"
                        z3="0.28656183"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.13957116"
                        y3="0.95525932"
                        z3="0.05538232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41056138"
                        y3="0.87621006"
                        z3="-0.21730263"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05079992"
                        y3="-1.21278806"
                        z3="-0.40501285"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.52991015"
                        y3="1.34220653"
                        z3="-1.25120399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.95939875"
                        y3="1.2995948"
                        z3="1.15720001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72479917"
                        y3="2.06763776"
                        z3="-1.4465116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15494293"
                        y3="2.02718923"
                        z3="0.96058762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.54044285"
                        y3="2.41326113"
                        z3="-0.3433912"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85956788"
                        y3="0.75468182"
                        z3="-0.14492959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.60379388"
                        y3="-3.54802233"
                        z3="-0.06045394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.9226637"
                        y3="-0.1111143"
                        z3="0.52163349"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.09100828"
                        y3="-4.41764035"
                        z3="1.09276937"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.27632762"
                        y3="-0.03426306"
                        z3="1.36439847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.89774286"
                        y3="1.08085502"
                        z3="-2.10566139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.66362768"
                        y3="0.99847404"
                        z3="2.1696292"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.01852956"
                        y3="2.36652515"
                        z3="-2.45887883"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.78051663"
                        y3="2.2911144"
                        z3="1.82061247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46651672"
                        y3="2.97822986"
                        z3="-0.49868129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.92568817"
                        y3="1.81673208"
                        z3="0.1527479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.89524882"
                        y3="0.70103409"
                        z3="-1.24785887"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.35105693"
                        y3="-3.90163395"
                        z3="-0.48919908"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.34263158"
                        y3="-3.46858399"
                        z3="-0.8781249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.85059499"
                        y3="-0.04977909"
                        z3="1.62096749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.92811449"
                        y3="0.23408914"
                        z3="0.21908717"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81370882"
                        y3="-1.16755424"
                        z3="0.22288608"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.27377534"
                        y3="-5.44647452"
                        z3="0.7326068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.03249372"
                        y3="-4.02432943"
                        z3="1.51239632"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.33999969"
                        y3="-4.46045472"
                        z3="1.89991639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16O4)]</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="-2.53039"
                        y3="0.22709"
                        z3="0.30104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.38186"
                        y3="-2.17454"
                        z3="0.49936"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.47193"
                        y3="1.87094"
                        z3="-0.9657"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.28588"
                        y3="-1.44258"
                        z3="-1.61197"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14472"
                        y3="0.15894"
                        z3="0.28656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.13957"
                        y3="0.95526"
                        z3="0.05538"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41056"
                        y3="0.87621"
                        z3="-0.2173"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0508"
                        y3="-1.21279"
                        z3="-0.40501"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.52991"
                        y3="1.34221"
                        z3="-1.2512"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9594"
                        y3="1.2996"
                        z3="1.1572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7248"
                        y3="2.06764"
                        z3="-1.44651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15494"
                        y3="2.02719"
                        z3="0.96059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.54044"
                        y3="2.41326"
                        z3="-0.34339"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85957"
                        y3="0.75468"
                        z3="-0.14493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.60379"
                        y3="-3.54802"
                        z3="-0.06045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.92266"
                        y3="-0.11111"
                        z3="0.52163"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.09101"
                        y3="-4.41764"
                        z3="1.09277"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.27633"
                        y3="-0.03426"
                        z3="1.3644"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.89774"
                        y3="1.08086"
                        z3="-2.10566"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.66363"
                        y3="0.99847"
                        z3="2.16963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.01853"
                        y3="2.36653"
                        z3="-2.45888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.78052"
                        y3="2.29111"
                        z3="1.82061"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46652"
                        y3="2.97823"
                        z3="-0.49868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.92569"
                        y3="1.81673"
                        z3="0.15275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.89525"
                        y3="0.70103"
                        z3="-1.24786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.35106"
                        y3="-3.90163"
                        z3="-0.4892"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.34263"
                        y3="-3.46858"
                        z3="-0.87813"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.8506"
                        y3="-0.04978"
                        z3="1.62097"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.92811"
                        y3="0.23409"
                        z3="0.21909"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81371"
                        y3="-1.16755"
                        z3="0.22289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.27378"
                        y3="-5.44648"
                        z3="0.73261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.03249"
                        y3="-4.02433"
                        z3="1.5124"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3400"
                        y3="-4.46046"
                        z3="1.89992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/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-24765.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=000066514-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 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="33">15.9949146 15.9949146 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 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="33">0 0 0 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="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000104 0.000028 0.087013 0.030091</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">-1.250335e-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">1188.3058581543</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.530393"
                                 y3="0.227085"
                                 z3="0.301044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.381855"
                                 y3="-2.174542"
                                 z3="0.499356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.471934"
                                 y3="1.870937"
                                 z3="-0.965704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.285875"
                                 y3="-1.442579"
                                 z3="-1.611969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.144721"
                                 y3="0.158944"
                                 z3="0.286562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.139571"
                                 y3="0.955259"
                                 z3="0.055382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.410561"
                                 y3="0.87621"
                                 z3="-0.217303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0508"
                                 y3="-1.212788"
                                 z3="-0.405013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.52991"
                                 y3="1.342207"
                                 z3="-1.251204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.959399"
                                 y3="1.299595"
                                 z3="1.1572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.724799"
                                 y3="2.067638"
                                 z3="-1.446512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.154943"
                                 y3="2.027189"
                                 z3="0.960588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.540443"
                                 y3="2.413261"
                                 z3="-0.343391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.859568"
                                 y3="0.754682"
                                 z3="-0.14493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.603794"
                                 y3="-3.548022"
                                 z3="-0.060454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.922664"
                                 y3="-0.111114"
                                 z3="0.521633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.091008"
                                 y3="-4.41764"
                                 z3="1.092769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.276328"
                                 y3="-0.034263"
                                 z3="1.364398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.897743"
                                 y3="1.080855"
                                 z3="-2.105661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.663628"
                                 y3="0.998474"
                                 z3="2.169629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.01853"
                                 y3="2.366525"
                                 z3="-2.458879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.780517"
                                 y3="2.291114"
                                 z3="1.820612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.466517"
                                 y3="2.97823"
                                 z3="-0.498681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.925688"
                                 y3="1.816732"
                                 z3="0.152748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.895249"
                                 y3="0.701034"
                                 z3="-1.247859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.351057"
                                 y3="-3.901634"
                                 z3="-0.489199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.342632"
                                 y3="-3.468584"
                                 z3="-0.878125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.850595"
                                 y3="-0.049779"
                                 z3="1.620967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.928114"
                                 y3="0.234089"
                                 z3="0.219087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.813709"
                                 y3="-1.167554"
                                 z3="0.222886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.273775"
                                 y3="-5.446475"
                                 z3="0.732607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.032494"
                                 y3="-4.024329"
                                 z3="1.512396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3400"
                                 y3="-4.460455"
                                 z3="1.899916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.779991 0.000000 2.329643 4.684958 0.000000 3.388991 2.332236 3.578237 0.000000 2.386689 2.401608 2.502116 2.487814 0.000000 3.749563 3.250677 2.949753 3.249859 1.528714 0.000000 1.394299 3.610186 1.246336 2.930323 1.539708 2.565888 0.000000 2.952987 1.389260 3.441418 1.250922 1.539073 2.515825 2.499620 0.000000 4.487653 4.092678 3.061394 3.343989 2.563050 1.417484 3.151583 3.121327 0.000000 4.694839 3.871825 4.075193 4.497674 2.546844 1.415870 3.664034 3.576797 2.446771 0.000000 5.835977 5.222249 4.228763 4.627435 3.857564 2.450718 4.475674 4.421523 1.411437 2.820469 0.000000 5.999868 5.055422 5.014280 5.522370 3.851290 2.455638 4.853453 4.758057 2.828773 1.413285 2.445565 0.000000 6.484575 5.633368 5.079893 5.578306 4.365687 2.837072 5.185640 5.103827 2.452249 2.447800 1.414781 1.413514 0.000000 1.497985 5.194721 2.760524 4.444259 3.786975 5.007170 2.453088 4.294799 5.533128 5.987725 6.838995 7.214209 7.586200 0.000000 4.919882 1.499697 5.873095 2.762535 3.797669 4.536520 4.863749 2.449598 5.117608 5.178778 6.160800 6.215615 6.651380 6.200161 0.000000 2.426108 5.691762 4.248321 5.274928 4.791339 6.172944 3.722325 5.080100 6.847686 7.053853 8.191718 8.367363 8.873833 1.524494 6.533980 0.000000 5.942629 2.426216 7.095927 4.249989 4.808546 5.472346 5.999915 3.717278 6.233994 5.783168 7.153744 6.768539 7.397533 7.265880 1.524315 7.418667 0.000000 2.505960 2.400478 3.238616 3.292750 1.102896 2.167359 2.148773 2.137896 3.463891 2.611625 4.618005 4.023216 4.845065 3.967381 3.892470 4.722774 4.599716 0.000000 4.274724 4.201174 2.745742 2.830619 2.767559 2.178156 2.989321 3.008776 1.094549 3.438200 2.178612 3.923313 3.444527 5.155857 5.069101 6.496199 6.364020 3.829261 0.000000 4.655799 3.807990 4.519209 4.905077 2.742422 2.178656 3.893974 3.802331 3.440659 1.096890 3.917355 2.178085 3.440832 5.993523 5.173697 6.879413 5.551740 2.340592 4.344131 0.000000 6.556289 6.026981 4.758093 5.113279 4.734661 3.441463 5.182909 5.143018 2.173406 3.916137 1.095673 3.438970 2.179419 7.433749 6.823874 8.836555 7.896483 5.589036 2.505084 5.013024 0.000000 6.811526 5.765302 5.960566 6.500663 4.723024 3.446033 5.753463 5.648869 3.924501 2.177084 3.440724 1.095737 2.180703 8.037094 6.908364 9.121590 7.264337 4.698244 5.019037 2.504785 4.347454 0.000000 7.560761 6.650684 6.058829 6.585453 5.461547 3.932934 6.248016 6.162756 3.444782 3.441714 2.182004 2.180406 1.095864 8.625138 7.596357 9.936891 8.284061 5.919523 4.349548 4.346895 2.512613 2.514328 0.000000 2.120334 5.882630 2.697180 5.194764 4.130603 5.138917 2.710606 4.950136 5.653300 5.992546 6.844674 7.129673 7.506338 1.104959 7.024404 2.201506 8.057188 4.267564 5.376561 5.998150 7.439424 7.898886 8.497208 0.000000 2.118150 5.441996 2.705687 4.213696 4.088370 5.206965 2.695627 4.376402 5.462917 6.357632 6.762552 7.506073 7.683703 1.104809 6.301253 2.201424 7.519450 4.523399 4.883939 6.532137 7.213929 8.417913 8.698622 1.790924 0.000000 4.735009 2.120672 5.899661 2.704036 4.139163 5.109594 4.901456 2.706868 5.622860 5.924662 6.783034 7.038811 7.419092 5.840330 1.104810 6.024070 2.201917 4.289285 5.384946 5.927848 7.384008 7.794566 8.398907 6.774201 5.858448 0.000000 5.481672 2.120163 6.036550 2.700974 4.089948 4.525821 5.185942 2.693344 4.828869 5.220965 5.734388 6.071973 6.301779 6.740655 1.104888 7.244713 2.201919 4.409592 4.733093 5.417236 6.273429 6.811798 7.173845 7.533423 6.705059 1.790915 0.000000 2.683689 5.757705 4.668551 5.764411 4.895861 6.272420 4.008806 5.338091 7.134272 6.957867 8.442717 8.296899 8.962968 2.178918 6.694419 1.103400 7.393230 4.581483 6.943305 6.620798 9.187317 8.945151 10.023489 2.548526 3.115537 6.287721 7.502649 0.000000 3.398717 6.759864 4.892907 6.164320 5.784275 7.106269 4.583780 6.084881 7.681914 8.014251 9.000501 9.288001 9.732356 2.163887 7.553034 1.105273 8.465812 5.772905 7.260426 7.875496 9.579208 10.052549 10.774686 2.553208 2.550002 6.979215 8.232704 1.790781 0.000000 2.676688 5.299467 4.670400 4.893221 4.854184 6.322653 3.994015 4.804332 6.979495 7.268752 8.371527 8.616844 9.106852 2.177307 5.924209 1.103262 6.795987 4.814065 6.564919 7.101928 9.001419 9.400842 10.189739 3.114396 2.549173 5.281810 6.663895 1.790366 1.790675 0.000000 6.844503 3.399334 7.997981 4.894970 5.799294 6.438854 6.934287 4.579605 7.077239 6.794102 7.957130 7.710151 8.250515 8.097878 2.163780 8.179636 1.105270 5.665158 7.127637 6.614710 8.618162 8.205961 9.093147 8.951247 8.272419 2.553316 2.551715 8.211055 9.186932 7.458314 0.000000 6.353096 2.678166 7.292198 4.669253 4.872649 5.264646 6.233921 3.990155 6.057209 5.336260 6.807825 6.179422 6.867345 7.765441 2.177593 8.041709 1.103257 4.612287 6.359316 5.079032 7.588564 6.560137 7.681454 8.453790 8.067602 3.114924 2.549383 7.948946 9.120200 7.529575 1.790593 0.000000 5.724385 2.681179 7.182020 4.672540 4.916982 5.776814 6.002256 4.001595 6.709421 6.029283 7.713744 7.134127 7.907163 7.001101 2.178342 6.965060 1.103328 4.500868 6.860163 5.623579 8.531194 7.578069 8.838294 7.787924 7.381517 2.549061 3.115540 6.817195 8.009568 6.341636 1.790749 1.790227 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.29012"
                                 y3="-1.012459"
                                 z3="-0.420131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.305205"
                                 y3="2.200403"
                                 z3="-0.259014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.711703"
                                 y3="-2.386494"
                                 z3="0.603522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.616931"
                                 y3="1.010891"
                                 z3="1.722706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.051925"
                                 y3="-0.184504"
                                 z3="-0.384666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.427518"
                                 y3="-0.549969"
                                 z3="-0.263628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.001395"
                                 y3="-1.332139"
                                 z3="0.005386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.371163"
                                 y3="1.036359"
                                 z3="0.496429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.974575"
                                 y3="-0.966184"
                                 z3="0.976031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.267901"
                                 y3="-0.458465"
                                 z3="-1.399441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.34529"
                                 y3="-1.289021"
                                 z3="1.071278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.63998"
                                 y3="-0.783297"
                                 z3="-1.303209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.182067"
                                 y3="-1.199888"
                                 z3="-0.066029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.362373"
                                 y3="-1.994768"
                                 z3="-0.060549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.509226"
                                 y3="3.48206"
                                 z3="0.492533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.672514"
                                 y3="-1.43353"
                                 z3="-0.601497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.372574"
                                 y3="4.61137"
                                 z3="-0.52212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.282772"
                                 y3="0.101913"
                                 z3="-1.424404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.328086"
                                 y3="-1.04131"
                                 z3="1.856056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.849931"
                                 y3="-0.132598"
                                 z3="-2.359794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.760615"
                                 y3="-1.613441"
                                 z3="2.03188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.280814"
                                 y3="-0.711938"
                                 z3="-2.189144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.245446"
                                 y3="-1.4532"
                                 z3="0.011279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.099102"
                                 y3="-2.970457"
                                 z3="-0.507377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.367527"
                                 y3="-2.107018"
                                 z3="1.038531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.508336"
                                 y3="3.448078"
                                 z3="0.962883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.249669"
                                 y3="3.532881"
                                 z3="1.293953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.630303"
                                 y3="-1.317291"
                                 z3="-1.697945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.502224"
                                 y3="-2.121322"
                                 z3="-0.356236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.893389"
                                 y3="-0.44949"
                                 z3="-0.154209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.512209"
                                 y3="5.584833"
                                 z3="-0.017645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6269"
                                 y3="4.60261"
                                 z3="-0.989187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.130894"
                                 y3="4.520881"
                                 z3="-1.31842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4736819 0.3388513 0.2282772</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= 9045 NPrTT= 46158 LenC2= 8092 LenP2D= 26052.</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= 202 RedAO= T EigKep= 1.03D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 198 198 198 198 199 MxSgAt= 33 MxSgA2= 33.</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">-804.484571590474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.308571117978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176000472495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.692215531140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383644413161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.685436839557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006778691583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.820515340138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135078500581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871340164242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050824824105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871885926996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000545762754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872164407536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278480539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186003584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021596049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872185798640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872179354248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006444393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186448435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007094187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186632250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186676498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186682564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186682964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186683023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.872186683032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-804.872186683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.009976930426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256763991557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.462588253677e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   939524096 MDV=   729183553</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183553 LenY=   729142308</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=  20503 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523560 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=214389132.</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= 20503 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.53D+02 7.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 7.12D+01 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 2.75D-01 5.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.27D-04 8.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.64D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 2.09D-12 1.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 9.08D-16 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 with 102 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 150.91 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">183.989 -12.784 135.606 -2.236 -11.902 133.147</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">289.173 -32.910 206.235 -5.668 -44.135 282.530</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">PT2007.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T20:00:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.81140 -18.80811 -18.76574 -18.76536 -10.03655 -10.03372 -9.96054 -9.95821 -9.94127 -9.92196 -9.90736 -9.90599 -9.90543 -9.90355 -9.90111 -9.89921 -9.89753 -1.01549 -1.00914 -0.93623 -0.93467 -0.78310 -0.74058 -0.70783 -0.69902 -0.67325 -0.65409 -0.59594 -0.57615 -0.54738 -0.53636 -0.52411 -0.50141 -0.46748 -0.46129 -0.44775 -0.43976 -0.43125 -0.41729 -0.40495 -0.39991 -0.38928 -0.37917 -0.37337 -0.36996 -0.36136 -0.35642 -0.35166 -0.34984 -0.34644 -0.32312 -0.32051 -0.31803 -0.31036 -0.30346 -0.29982 -0.29855 -0.26234 -0.25911 -0.23835 -0.23325 -0.22164 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.05989 -0.05116 -0.03504 -0.02799 0.04522 0.05688 0.08492 0.08639 0.09412 0.09945 0.10452 0.10700 0.11869 0.13171 0.13603 0.14606 0.15356 0.15602 0.15839 0.16058 0.16255 0.16550 0.17182 0.18347 0.18507 0.18998 0.19084 0.19344 0.20212 0.21732 0.22177 0.23773 0.24307 0.25329 0.26246 0.26659 0.26868 0.26982 0.27462 0.28548 0.28604 0.29080 0.29454 0.30045 0.31150 0.32461 0.32960 0.33883 0.34732 0.35385 0.36375 0.37156 0.37787 0.39354 0.39558 0.40101 0.40756 0.42296 0.42921 0.42988 0.44341 0.45517 0.46486 0.46978 0.47644 0.48851 0.51084 0.52576 0.53500 0.53916 0.56571 0.57606 0.60684 0.62729 0.63952 0.65854 0.66276 0.69202 0.72155 0.74451 0.75440 0.76376 0.77348 0.79395 0.83302 0.85174 0.85381 0.85988 0.87217 0.88842 0.92019 0.92129 0.92796 0.93976 0.96871 0.97618 0.99252 1.01143 1.03213 1.04943 1.05880 1.06152 1.06678 1.07428 1.07556 1.08414 1.08792 1.11455 1.11817 1.16785 1.18872 1.21984 1.25829 1.26803 1.28924 1.33830 1.43956 1.50006 1.66133 1.68384 1.74360 1.77823 22.29656 22.43065 22.48418 22.48490 22.49470 22.55065 22.55973 22.61282 22.61571 22.64458 22.68159 22.69047 22.78098 41.50220 41.50442 41.54474 41.56490</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C 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="33">-0.263971 -0.255777 -0.207593 -0.231259 -0.473977 0.478952 0.240756 0.259130 -0.340583 -0.428358 -0.235887 -0.228953 -0.241170 -0.224924 -0.225658 -0.673409 -0.673403 0.274299 0.261858 0.231423 0.226755 0.226207 0.228246 0.229499 0.233794 0.230456 0.232295 0.229177 0.212898 0.232392 0.212885 0.233055 0.230847</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.263971 -0.255777 -0.207593 -0.231259 -0.199677 0.478952 0.240756 0.259130 -0.078726 -0.196935 -0.009133 -0.002746 -0.012924 0.238369 0.237092 0.001059 0.003384</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">-4.52287765e-01 8.72883661e-01 -7.58017445e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83988784e+02 -1.27843430e+01 1.35605745e+02 -2.23570908e+00 -1.19023991e+01 1.33146917e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9588 -0.0011 -0.0009 -0.0005 4.1025 7.2335 19.1338 24.2166 38.8670</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">18.9405 24.0172 38.8474 55.9292 63.4325 67.0669 75.8513 88.7110 138.0993 148.9831 185.7260 192.2477 235.5075 254.1939 257.4492 277.0702 313.6755 327.1832 371.6766 395.8040 404.5848 492.7913 564.6363 581.0951 616.8002 688.0958 698.2660 710.7185 762.7342 776.0051 799.0694 800.6866 806.4856 817.0490 850.1963 865.9186 914.8312 924.6495 962.5501 974.5172 991.1611 995.4216 1022.6957 1024.8229 1030.1138 1084.4858 1095.5440 1112.8307 1114.8703 1130.5623 1134.9755 1136.9702 1172.9674 1193.6157 1199.9783 1248.2689 1251.5032 1264.5686 1284.5009 1338.6676 1355.3049 1357.8923 1385.6316 1401.5320 1402.0370 1443.6057 1463.3209 1463.8426 1473.0782 1474.0228 1483.8072 1485.7584 1486.2280 1595.4448 1612.2979 1632.0494 1656.1552 2996.5778 2997.0223 3012.2186 3012.4728 3060.6040 3071.5410 3072.0880 3093.1183 3093.6255 3108.9140 3109.3400 3120.0853 3129.5279 3143.0556 3157.2447 3169.3933</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.8418 4.2757 3.7253 2.5032 3.3599 3.9036 3.9541 4.4109 2.7094 3.0948 3.5878 2.9084 2.6128 1.5275 1.6319 5.1280 6.7380 6.0656 3.4432 3.8188 2.8452 3.5918 7.2937 7.5958 6.5560 5.9113 3.1009 1.9418 5.6337 2.6630 1.1406 1.1050 3.5676 4.1642 1.2485 4.6347 1.6791 4.6171 3.4114 1.4050 6.0899 1.3352 2.3649 2.5222 2.1911 1.6436 3.3551 2.3456 2.2431 2.9980 1.4645 1.5019 1.0581 1.1153 2.3718 1.1440 1.1379 1.8457 1.6436 1.2736 1.3871 1.3737 7.7347 1.2619 1.2653 2.1673 1.0399 1.0399 1.0648 1.0620 2.2691 1.0668 1.0678 6.1576 6.0518 9.2700 11.2327 1.0359 1.0359 1.0582 1.0582 1.0834 1.1067 1.1067 1.0985 1.0985 1.1028 1.1028 1.0862 1.0879 1.0929 1.0967 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0008 0.0015 0.0033 0.0046 0.0080 0.0103 0.0134 0.0205 0.0304 0.0405 0.0729 0.0633 0.0854 0.0582 0.0637 0.2319 0.3906 0.3826 0.2803 0.3525 0.2744 0.5139 1.3701 1.5112 1.4695 1.6490 0.8908 0.5779 1.9310 0.9448 0.4291 0.4174 1.3671 1.6379 0.5317 2.0475 0.8280 2.3258 1.8622 0.7861 3.5249 0.7795 1.4573 1.5607 1.3699 1.1389 2.3726 1.7114 1.6427 2.2578 1.1115 1.1439 0.8577 0.9362 2.0122 1.0503 1.0500 1.7390 1.5978 1.3448 1.5012 1.4923 8.7496 1.4605 1.4654 2.6612 1.3120 1.3128 1.3614 1.3596 2.9434 1.3875 1.3897 9.2347 9.2689 14.5478 18.1526 5.4804 5.4820 5.6570 5.6578 5.9795 6.1514 6.1539 6.1920 6.1942 6.2799 6.2818 6.2302 6.2775 6.3610 6.4410 6.5091</array>
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                        z3="-0.965704"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.285875"
                        y3="-1.442579"
                        z3="-1.611969"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.144721"
                        y3="0.158944"
                        z3="0.286562"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.139571"
                        y3="0.955259"
                        z3="0.055382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.410561"
                        y3="0.87621"
                        z3="-0.217303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0508"
                        y3="-1.212788"
                        z3="-0.405013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.52991"
                        y3="1.342207"
                        z3="-1.251204"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.959399"
                        y3="1.299595"
                        z3="1.1572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.724799"
                        y3="2.067638"
                        z3="-1.446512"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.154943"
                        y3="2.027189"
                        z3="0.960588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.540443"
                        y3="2.413261"
                        z3="-0.343391"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.859568"
                        y3="0.754682"
                        z3="-0.14493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.603794"
                        y3="-3.548022"
                        z3="-0.060454"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.922664"
                        y3="-0.111114"
                        z3="0.521633"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.091008"
                        y3="-4.41764"
                        z3="1.092769"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.276328"
                        y3="-0.034263"
                        z3="1.364398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.897743"
                        y3="1.080855"
                        z3="-2.105661"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.663628"
                        y3="0.998474"
                        z3="2.169629"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.01853"
                        y3="2.366525"
                        z3="-2.458879"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.780517"
                        y3="2.291114"
                        z3="1.820612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.466517"
                        y3="2.97823"
                        z3="-0.498681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.925688"
                        y3="1.816732"
                        z3="0.152748"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.895249"
                        y3="0.701034"
                        z3="-1.247859"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.351057"
                        y3="-3.901634"
                        z3="-0.489199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.342632"
                        y3="-3.468584"
                        z3="-0.878125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.850595"
                        y3="-0.049779"
                        z3="1.620967"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.928114"
                        y3="0.234089"
                        z3="0.219087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.813709"
                        y3="-1.167554"
                        z3="0.222886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.273775"
                        y3="-5.446475"
                        z3="0.732607"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.032494"
                        y3="-4.024329"
                        z3="1.512396"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3400"
                        y3="-4.460455"
                        z3="1.899916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,11,12,9,10,6,5,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s5;s6;s6;s9;s10;s11s12;s1;s2;s14;s15;s5;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
