<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226331</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9664"
                        y3="0.5013"
                        z3="-0.1312"/>
                  <atom elementType="O" id="a2" x3="0.1909" y3="2.4561" z3="0.8050"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9199"
                        y3="-2.5042"
                        z3="0.0270"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1037"
                        y3="-0.8427"
                        z3="-0.4167"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.2808"
                        y3="-0.1101"
                        z3="-0.5373"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.7262"
                        y3="0.4091"
                        z3="-0.4083"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0497"
                        y3="-1.4986"
                        z3="0.0998"/>
                  <atom elementType="C" id="a8" x3="2.3078" y3="0.9513" z3="0.0012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.7708"
                        y3="-0.5240"
                        z3="-1.0035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2976"
                        y3="-1.5716"
                        z3="1.6002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0021"
                        y3="1.3549"
                        z3="0.3118"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3487"
                        y3="0.7694"
                        z3="0.1195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4942"
                        y3="-0.6021"
                        z3="0.1650"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4170"
                        y3="1.6152"
                        z3="-0.0990"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7634"
                        y3="-1.1517"
                        z3="-0.0157"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6861"
                        y3="1.0655"
                        z3="-0.2797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8593"
                        y3="-0.3179"
                        z3="-0.2380"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0607"
                        y3="-0.2326"
                        z3="-1.6074"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.8014"
                        y3="1.3745"
                        z3="-0.9249"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9729"
                        y3="0.6029"
                        z3="0.6420"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.6855"
                        y3="-2.2402"
                        z3="-0.3976"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0200"
                        y3="-1.8219"
                        z3="-0.0969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4289"
                        y3="1.8797"
                        z3="-0.5708"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5192"
                        y3="1.1681"
                        z3="1.0550"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.5306"
                        y3="-0.7724"
                        z3="-2.0420"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.8528"
                        y3="-1.4532"
                        z3="-0.4324"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.7540"
                        y3="-0.0425"
                        z3="-0.9896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.6308"
                        y3="-0.9021"
                        z3="2.1509"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3314"
                        y3="-1.3177"
                        z3="1.8505"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1116"
                        y3="-2.5897"
                        z3="1.9581"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6506"
                        y3="-1.2607"
                        z3="0.3517"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.2941"
                        y3="2.6935"
                        z3="-0.1371"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5357"
                        y3="1.7203"
                        z3="-0.4536"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.0554"
                        y3="-2.9193"
                        z3="0.1890"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0384"
                        y3="-1.8116"
                        z3="-0.3571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C13H18O4"/>
               <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/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/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-31783.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=000226331.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226331</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="35">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 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">8 11 11 15 34 17 35 6 7 8 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 12 13 14 15 31 16 32 17 17 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4211 1.3619 1.2213 1.3622 0.9726 1.3623 0.9729 1.5412 1.5451 1.5373 1.0993 1.5219 1.0975 1.0962 1.5225 1.0962 1.097 1.0972 1.0964 1.0945 1.0938 1.0949 1.0937 1.0936 1.0951 1.4847 1.3799 1.38 1.3948 1.0864 1.3948 1.0859 1.3949 1.3948 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 15 17 6 6 6 7 7 8 5 5 5 9 9 19 5 5 5 10 10 21 1 1 1 5 5 23 6 6 6 25 25 26 7 7 7 28 28 29 1 1 2 11 11 13 12 12 15 12 12 16 3 3 13 14 14 17 4 4 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 34 35 7 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 12 12 13 14 14 15 31 31 16 32 32 13 17 17 17 33 33 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.0774 109.0787 108.318 114.1104 109.37 107.8648 112.4179 105.7411 106.929 113.8554 108.7346 110.5377 107.9508 109.1873 106.2646 115.1567 109.5188 109.3475 108.6807 108.3849 105.2883 110.2538 108.8791 109.5215 109.375 110.5579 108.2082 111.076 111.6003 109.9853 108.6075 107.9955 107.4374 111.5678 111.6146 109.8161 108.602 107.5176 107.5549 125.9478 110.7866 123.2656 118.92 118.8888 122.1912 118.8999 121.756 119.338 118.9035 121.7711 119.325 119.4523 120.5469 120.0008 119.9995 119.6461 120.3544 120.5506 119.4444 120.005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 11 11 8 8 34 34 35 35 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 2 2 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 3 3 13 13 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 3 3 4 4 5 5 5 5 5 5 5 5 5 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 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">8 8 8 11 11 15 15 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">5 23 24 2 12 13 17 15 16 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 15 31 15 31 16 32 16 32 3 17 3 17 17 33 17 33 4 16 4 16 4 15 4 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-179.9994 -60.0058 58.1336 -0.0023 -179.9423 -0.0622 179.9333 0.0186 179.9755 57.195 177.5807 -66.1318 -175.9195 -55.5338 60.7537 -59.9681 60.4177 176.7051 61.6212 -61.1928 -176.0885 -63.6677 173.5183 58.6226 -179.9978 57.1881 -57.7075 178.9493 59.2555 -59.7992 -53.2121 -172.9059 68.0394 62.4033 -57.2905 -176.3452 53.5405 -67.8169 173.0432 -67.2846 171.358 52.2181 177.5991 56.2416 -62.8983 61.0413 -60.6653 -179.8501 -175.6984 62.595 -56.5898 -61.7644 176.529 57.3442 29.9316 -150.0599 -150.0104 29.9981 179.9995 0.903 -0.0093 -179.1058 179.9995 0.2191 0.0083 -179.7721 179.9985 0.003 -0.8828 179.1218 -0.001 -179.938 179.7848 -0.1521 -0.0348 -179.9915 179.9606 0.0039 -179.9621 -0.0049 -0.0256 179.9316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8349 LenP2D= 27012.</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= 206 RedAO= T EigKep= 4.34D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 10 out of a maximum of 187</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="99">0.00187 0.00248 0.00336 0.00417 0.00487 0.00663 0.01118 0.01913 0.02083 0.02153 0.02158 0.02163 0.02167 0.02174 0.02199 0.02212 0.02271 0.02285 0.02328 0.03320 0.03375 0.03616 0.04665 0.04792 0.04932 0.05152 0.05325 0.05416 0.05451 0.05526 0.05614 0.05619 0.05900 0.08638 0.08823 0.11406 0.12385 0.12560 0.13747 0.15280 0.15810 0.15971 0.16000 0.16000 0.16003 0.16007 0.16041 0.16082 0.16144 0.16885 0.17425 0.17853 0.21716 0.22066 0.22754 0.22896 0.23553 0.24089 0.24638 0.24977 0.25007 0.25021 0.25521 0.27437 0.28294 0.28627 0.30253 0.30371 0.31624 0.33767 0.33916 0.34010 0.34023 0.34109 0.34132 0.34168 0.34243 0.34279 0.34333 0.34346 0.34425 0.34489 0.35088 0.35227 0.35287 0.35471 0.40056 0.42710 0.43450 0.46103 0.46788 0.48944 0.49199 0.51330 0.52486 0.52762 0.53029 0.53903 0.93040</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29774635D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104337 0.00000078</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 R34 R35 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 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.81772 2.65045 2.37697 2.67278 1.86440 2.62997 1.87931 2.93891 2.93970 2.90276 2.09974 2.91703 2.09624 2.09505 2.92184 2.09268 2.09208 2.09023 2.08921 2.09100 2.08839 2.08871 2.08906 2.08876 2.08870 2.80670 2.68847 2.68175 2.64558 2.06961 2.66114 2.06754 2.69176 2.66318 2.06621 2.01863 1.95760 1.90108 1.98884 1.89560 1.87511 1.95989 1.87102 1.86753 1.98824 1.89314 1.91627 1.89960 1.91087 1.85051 2.01500 1.89548 1.88394 1.90255 1.90486 1.85549 1.88290 1.88748 1.89419 1.94883 1.96611 1.88226 1.93753 1.95130 1.93433 1.88045 1.88074 1.87655 1.95324 1.95137 1.92651 1.88187 1.87127 1.87595 2.13714 1.95759 2.18845 2.12438 2.06681 2.09200 2.07918 2.08119 2.12281 2.10561 2.06751 2.11007 2.19137 1.97891 2.11291 2.08733 2.12365 2.07221 2.09509 2.09875 2.08935 3.11058 -1.06213 0.97539 -0.01291 3.12695 -0.00220 3.13810 -0.00131 3.13919 1.01365 3.13195 -1.13643 -3.07067 -0.95237 1.06244 -1.05632 1.06198 3.07678 0.98984 -1.15233 3.12608 -1.17479 2.96623 0.96146 3.06214 0.91997 -1.08480 2.98102 0.90932 -1.21185 -1.08657 3.12491 1.00374 0.96176 -1.10994 3.05207 0.96994 -1.13050 3.05939 -1.14477 3.03797 0.94468 3.12296 1.02252 -1.07078 1.04084 -1.07245 3.12345 -3.10394 1.06596 -1.02133 -1.08421 3.08569 0.99841 -0.00633 3.13712 3.13348 -0.00626 -3.14012 -0.00101 -0.00041 3.13870 3.14022 -0.00091 0.00045 -3.14069 3.14056 0.00036 0.00152 -3.13868 -0.00043 -3.14109 3.14070 0.00003 -0.00020 -3.14070 3.14016 -0.00035 -3.14013 0.00037 0.00056 3.14106</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00006 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00003 -0.00002 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00007 0.00009 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00007 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00041 -0.00039 -0.00045 0.00031 0.00035 0.00019 0.00014 -0.00002 0.00000 0.00020 0.00020 0.00021 0.00021 0.00021 0.00023 0.00017 0.00017 0.00018 -0.00036 -0.00027 -0.00029 -0.00041 -0.00032 -0.00034 -0.00036 -0.00027 -0.00029 -0.00036 -0.00033 -0.00037 -0.00031 -0.00028 -0.00032 -0.00032 -0.00029 -0.00033 0.00014 0.00017 0.00014 0.00016 0.00020 0.00016 0.00012 0.00015 0.00012 -0.00047 -0.00042 -0.00043 -0.00050 -0.00045 -0.00046 -0.00048 -0.00044 -0.00044 0.00021 0.00015 0.00025 0.00019 -0.00009 -0.00016 -0.00003 -0.00010 0.00006 0.00000 0.00000 -0.00006 0.00000 0.00005 0.00007 0.00012 0.00000 0.00005 0.00006 0.00011 0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00002 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00009 0.00012 0.00005 -0.00012 0.00001 0.00004 -0.00012 0.00010 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00009 -0.00005 0.00000 -0.00007 -0.00001 -0.00004 -0.00006 0.00010 0.00008 0.00001 -0.00003 0.00005 -0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00130 -0.00142 -0.00136 -0.00001 -0.00002 0.00045 0.00047 0.00008 0.00006 0.00020 0.00019 0.00026 0.00007 0.00006 0.00013 0.00020 0.00019 0.00026 0.00073 0.00060 0.00060 0.00074 0.00061 0.00061 0.00075 0.00062 0.00062 0.00021 0.00030 0.00017 0.00010 0.00019 0.00006 0.00007 0.00017 0.00004 0.00041 0.00043 0.00045 0.00036 0.00039 0.00040 0.00036 0.00038 0.00040 -0.00110 -0.00111 -0.00108 -0.00099 -0.00100 -0.00098 -0.00097 -0.00098 -0.00096 0.00047 0.00046 0.00045 0.00044 -0.00008 -0.00009 -0.00007 -0.00008 0.00003 0.00008 0.00002 0.00007 0.00004 0.00003 0.00006 0.00004 0.00007 0.00000 0.00002 -0.00005 0.00002 0.00004 0.00003 0.00005 -0.00008 -0.00010 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00009 -0.00006 0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00007 0.00016 0.00002 -0.00014 0.00004 0.00000 -0.00015 0.00008 0.00002 0.00002 0.00001 0.00003 -0.00007 0.00008 -0.00007 0.00002 0.00003 0.00001 -0.00010 -0.00004 -0.00006 -0.00002 0.00016 0.00006 0.00000 -0.00003 0.00006 -0.00002 0.00000 0.00000 0.00007 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00171 -0.00182 -0.00180 0.00031 0.00033 0.00064 0.00060 0.00006 0.00006 0.00040 0.00038 0.00047 0.00029 0.00027 0.00036 0.00037 0.00036 0.00044 0.00037 0.00033 0.00032 0.00033 0.00029 0.00027 0.00038 0.00034 0.00033 -0.00015 -0.00002 -0.00019 -0.00022 -0.00009 -0.00027 -0.00024 -0.00012 -0.00029 0.00055 0.00060 0.00058 0.00053 0.00058 0.00057 0.00048 0.00053 0.00051 -0.00156 -0.00153 -0.00151 -0.00149 -0.00146 -0.00144 -0.00145 -0.00142 -0.00140 0.00068 0.00061 0.00070 0.00063 -0.00017 -0.00025 -0.00010 -0.00018 0.00009 0.00008 0.00002 0.00001 0.00004 0.00008 0.00013 0.00016 0.00006 0.00005 0.00008 0.00007 0.00003 0.00004 0.00000 0.00001 -0.00007 -0.00008 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.81780 2.65039 2.37701 2.67278 1.86438 2.63000 1.87933 2.93887 2.93970 2.90275 2.09975 2.91703 2.09623 2.09502 2.92183 2.09270 2.09206 2.09020 2.08922 2.09099 2.08838 2.08869 2.08906 2.08876 2.08869 2.80670 2.68845 2.68175 2.64560 2.06961 2.66113 2.06754 2.69176 2.66319 2.06620 2.01865 1.95757 1.90105 1.98877 1.89576 1.87513 1.95975 1.87106 1.86753 1.98809 1.89322 1.91629 1.89962 1.91088 1.85054 2.01493 1.89556 1.88387 1.90257 1.90489 1.85550 1.88281 1.88744 1.89412 1.94880 1.96627 1.88232 1.93753 1.95127 1.93439 1.88043 1.88075 1.87656 1.95330 1.95132 1.92652 1.88184 1.87127 1.87595 2.13715 1.95761 2.18843 2.12436 2.06682 2.09200 2.07919 2.08118 2.12281 2.10561 2.06745 2.11013 2.19136 1.97893 2.11290 2.08732 2.12369 2.07218 2.09507 2.09875 2.08936 3.10887 -1.06394 0.97358 -0.01261 3.12728 -0.00156 3.13870 -0.00124 3.13925 1.01404 3.13233 -1.13596 -3.07038 -0.95209 1.06280 -1.05595 1.06234 3.07723 0.99021 -1.15200 3.12640 -1.17446 2.96652 0.96173 3.06253 0.92032 -1.08447 2.98088 0.90929 -1.21205 -1.08679 3.12482 1.00347 0.96152 -1.11006 3.05178 0.97048 -1.12990 3.05997 -1.14425 3.03856 0.94524 3.12343 1.02305 -1.07027 1.03928 -1.07398 3.12194 -3.10543 1.06450 -1.02276 -1.08566 3.08427 0.99700 -0.00565 3.13773 3.13418 -0.00563 -3.14029 -0.00126 -0.00051 3.13852 3.14032 -0.00083 0.00047 -3.14068 3.14060 0.00044 0.00164 -3.13852 -0.00036 -3.14104 3.14077 0.00010 -0.00016 -3.14066 3.14016 -0.00034 -3.14020 0.00029 0.00050 3.14099</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">0.000021 0.000007 0.005059 0.001044</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">-8.787427e-08</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="35">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 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">8 11 11 15 34 17 35 6 7 8 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 12 13 14 15 31 16 32 17 17 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4911 1.4026 1.2578 1.4144 0.9866 1.3917 0.9945 1.5552 1.5556 1.5361 1.1111 1.5436 1.1093 1.1087 1.5462 1.1074 1.1071 1.1061 1.1056 1.1065 1.1051 1.1053 1.1055 1.1053 1.1053 1.4852 1.4227 1.4191 1.4 1.0952 1.4082 1.0941 1.4244 1.4093 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 15 17 6 6 6 7 7 8 5 5 5 9 9 19 5 5 5 10 10 21 1 1 1 5 5 23 6 6 6 25 25 26 7 7 7 28 28 29 1 1 2 11 11 13 12 12 15 12 12 16 3 3 13 14 14 17 4 4 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 34 35 7 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 12 12 13 14 14 15 31 31 16 32 32 13 17 17 17 33 33 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">115.6592 112.162 108.9237 113.9521 108.61 107.436 112.2936 107.2013 107.0018 113.9179 108.4692 109.794 108.839 109.4848 106.0266 115.4511 108.603 107.9417 109.0081 109.1406 106.3118 107.8824 108.1448 108.5289 111.6596 112.6497 107.8457 111.0121 111.8013 110.8289 107.7419 107.7587 107.5186 111.9122 111.8051 110.3808 107.8234 107.2156 107.4839 122.4491 112.1616 125.3892 121.7178 118.4194 119.8627 119.1282 119.2434 121.6282 120.6424 118.4595 120.898 125.556 113.383 121.0609 119.5949 121.6761 118.7289 120.0396 120.2496 119.7108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">11 11 11 8 8 34 34 35 35 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 2 2 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 3 3 13 13 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 3 3 4 4 5 5 5 5 5 5 5 5 5 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 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">8 8 8 11 11 15 15 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">5 23 24 2 12 13 17 15 16 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 15 31 15 31 16 32 16 32 3 17 3 17 17 33 17 33 4 16 4 16 4 15 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">178.2232 -60.8554 55.8856 -0.7399 179.1611 -0.1259 179.7996 -0.0749 179.8625 58.0778 179.4476 -65.1128 -175.9363 -54.5666 60.8731 -60.5226 60.8471 176.2867 56.7136 -66.0237 179.1112 -67.3103 169.9524 55.0873 175.4479 52.7107 -62.1544 170.8001 52.1 -69.4341 -62.2557 179.0442 57.5101 55.1049 -63.5951 174.8707 55.5734 -64.7728 175.2901 -65.5908 174.0631 54.1259 178.9321 58.586 -61.3512 59.6357 -61.4467 178.9605 -177.8426 61.0751 -58.5178 -62.1204 176.7972 57.2044 -0.3626 179.7437 179.5349 -0.3588 -179.9158 -0.0581 -0.0237 179.834 179.9215 -0.0524 0.0258 -179.948 179.941 0.0209 0.0868 -179.8333 -0.0246 -179.9714 179.9487 0.0018 -0.0112 -179.949 179.918 -0.0198 -179.9164 0.0213 0.032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9664"
                                 y3="0.5013"
                                 z3="-0.1312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.1909" y3="2.4561" z3="0.8050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9199"
                                 y3="-2.5042"
                                 z3="0.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1037"
                                 y3="-0.8427"
                                 z3="-0.4167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.2808"
                                 y3="-0.1101"
                                 z3="-0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.7262"
                                 y3="0.4091"
                                 z3="-0.4083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.0497"
                                 y3="-1.4986"
                                 z3="0.0998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3078" y3="0.9513" z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.7708"
                                 y3="-0.5240"
                                 z3="-1.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2976"
                                 y3="-1.5716"
                                 z3="1.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0021"
                                 y3="1.3549"
                                 z3="0.3118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3487"
                                 y3="0.7694"
                                 z3="0.1195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4942"
                                 y3="-0.6021"
                                 z3="0.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4170"
                                 y3="1.6152"
                                 z3="-0.0990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7634"
                                 y3="-1.1517"
                                 z3="-0.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6861"
                                 y3="1.0655"
                                 z3="-0.2797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.8593"
                                 y3="-0.3179"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.0607"
                                 y3="-0.2326"
                                 z3="-1.6074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.8014"
                                 y3="1.3745"
                                 z3="-0.9249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.9729"
                                 y3="0.6029"
                                 z3="0.6420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.6855"
                                 y3="-2.2402"
                                 z3="-0.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.0200"
                                 y3="-1.8219"
                                 z3="-0.0969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4289"
                                 y3="1.8797"
                                 z3="-0.5708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.5192"
                                 y3="1.1681"
                                 z3="1.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.5306"
                                 y3="-0.7724"
                                 z3="-2.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.8528"
                                 y3="-1.4532"
                                 z3="-0.4324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.7540"
                                 y3="-0.0425"
                                 z3="-0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.6308"
                                 y3="-0.9021"
                                 z3="2.1509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3314"
                                 y3="-1.3177"
                                 z3="1.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1116"
                                 y3="-2.5897"
                                 z3="1.9581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6506"
                                 y3="-1.2607"
                                 z3="0.3517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.2941"
                                 y3="2.6935"
                                 z3="-0.1371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.5357"
                                 y3="1.7203"
                                 z3="-0.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.0554"
                                 y3="-2.9193"
                                 z3="0.1890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0384"
                                 y3="-1.8116"
                                 z3="-0.3571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.301980 0.000000 4.915423 5.906516 0.000000 6.223661 6.356683 2.779646 0.000000 2.427998 4.234930 6.670744 8.417309 0.000000 3.771125 5.121645 8.193879 9.909289 1.541230 0.000000 2.897085 4.930486 6.054144 8.196030 1.545068 2.590007 0.000000 1.421050 2.718783 6.266577 7.636976 1.537297 2.512037 2.561669 0.000000 4.989430 6.579282 8.972814 10.894983 2.566857 1.521883 3.093784 3.895934 0.000000 3.567794 5.148426 6.480896 8.670699 2.589434 3.161984 1.522493 3.146670 3.740780 0.000000 1.361894 1.221283 4.848902 5.606189 3.690131 4.871366 4.180344 2.361275 6.207913 4.591808 0.000000 2.344017 2.384373 3.632311 4.121456 4.757854 6.108420 4.948751 3.662933 7.322656 5.409331 1.484739 0.000000 2.712891 3.549894 2.381102 3.663981 4.851383 6.328078 4.631953 4.110363 7.358785 5.095201 2.467856 1.379947 0.000000 3.562191 2.885389 4.151896 3.655210 5.969396 7.250907 6.294448 4.772268 8.510838 6.760150 2.467500 1.379994 2.416128 0.000000 4.081318 4.734729 1.362194 2.394428 6.155433 7.660570 5.824587 5.489988 8.614077 6.286746 3.746771 2.389619 1.394841 2.789743 0.000000 4.688937 4.259281 3.663862 2.381089 7.070084 8.438850 7.217315 6.001565 9.616827 7.698077 3.746524 2.389660 2.789816 1.394789 2.415998 0.000000 4.895904 5.018670 2.394286 1.362307 7.149391 8.617908 7.017296 6.300889 9.662675 7.494796 4.243931 2.759192 2.415963 2.415870 1.394861 1.394824 0.000000 2.665308 4.613516 6.602954 8.273295 1.099347 2.150235 2.125420 2.134496 2.791819 3.483926 3.944429 4.840351 4.901535 5.974515 6.107241 6.997654 7.054710 0.000000 4.012439 5.041738 8.693038 10.162935 2.160207 1.097510 3.517551 2.693474 2.133124 4.161376 4.956117 6.267427 6.688005 7.269480 8.027112 8.517595 8.851202 2.465484 0.000000 4.081691 5.131125 8.504622 10.234670 2.182274 1.096152 2.899824 2.763108 2.148073 2.907443 5.038193 6.345341 6.595676 7.495629 7.959995 8.720196 8.923566 3.068284 1.754980 0.000000 3.870439 5.976095 6.624295 8.899630 2.172700 2.846394 1.096184 3.498967 2.767839 2.142124 5.195712 5.887975 5.461610 7.224526 6.551259 8.079730 7.787472 2.425788 3.819599 3.289587 0.000000 2.551178 4.739231 4.988336 7.197792 2.171135 3.521058 1.097040 2.789819 4.071237 2.138939 3.785633 4.255562 3.729089 5.612542 4.830805 6.397661 6.070263 2.427044 4.317261 3.891689 1.743355 0.000000 2.057217 2.689555 6.941585 8.010947 2.164754 2.732519 3.499715 1.097167 4.139239 4.168855 2.635101 3.997442 4.700154 4.875992 6.038005 6.175831 6.669457 2.436293 2.451402 3.094033 4.310756 3.754147 0.000000 2.064674 2.672532 6.642769 8.019839 2.179277 2.754665 2.881862 1.096443 4.203989 2.899846 2.631166 3.999346 4.475834 5.088977 5.868026 6.348047 6.675725 3.056723 3.028373 2.551600 3.884174 3.242865 1.777007 0.000000 5.109343 6.858645 8.870786 10.758015 2.786461 2.170709 3.357013 4.187153 1.094477 4.346335 6.374174 7.373873 7.365301 8.522924 8.546356 9.561963 9.572419 2.565281 2.527612 3.066975 2.874523 4.148394 4.338042 4.735555 0.000000 5.271404 6.990772 8.847368 10.973507 2.903464 2.176688 2.853536 4.305421 1.093751 3.267190 6.532224 7.556861 7.420220 8.826994 8.631538 9.867005 9.780163 3.265932 3.056777 2.481150 2.306029 3.865082 4.780216 4.494047 1.777108 0.000000 5.876128 7.248301 10.033832 11.898470 3.503179 2.157273 4.126604 4.662405 1.094860 4.581693 7.016732 8.218457 8.347398 9.362071 9.631184 10.522705 10.643443 3.749437 2.413446 2.500195 3.820477 5.135556 4.751498 4.855870 1.771160 1.764287 0.000000 3.154004 4.363722 6.155319 8.149760 2.876836 3.558012 2.176764 2.856682 4.466856 1.093674 3.922550 4.770421 4.587965 6.072819 5.818406 7.048581 6.940427 3.841596 4.399427 3.166581 3.065576 2.504339 3.897028 2.345033 5.099615 4.166345 5.253802 0.000000 4.308030 5.698980 7.570620 9.715294 2.874656 2.870520 2.177253 3.558543 3.293501 1.093553 5.315376 6.294115 6.106604 7.612053 7.338014 8.631205 8.511698 3.840468 3.895085 2.358113 2.514388 3.064173 4.439095 3.177435 4.109378 2.746753 3.944781 1.776233 0.000000 4.303642 5.943082 6.333676 8.728278 3.521941 4.147238 2.155832 4.124831 4.484366 1.095087 5.285751 5.878629 5.327209 7.244188 6.362339 8.035979 7.653586 4.274494 5.184785 3.922914 2.449660 2.450333 5.180439 3.909935 5.015470 3.810551 5.333314 1.765314 1.765637 0.000000 2.439780 3.837734 2.607958 4.538200 4.191671 5.681180 3.716486 3.710515 6.604065 4.152553 2.696103 2.159298 1.086403 3.405011 2.147274 3.876098 3.395935 4.320742 6.188561 5.931360 4.508063 2.765555 4.494045 4.054791 6.646463 6.553326 7.623070 3.759428 5.202881 4.301269 0.000000 3.928948 2.668171 5.237809 4.525123 6.252987 7.387601 6.796030 4.922588 8.726143 7.244060 2.695533 2.159117 3.404715 1.085950 3.875635 2.146714 3.395374 6.276761 7.259925 7.601769 7.756602 6.245151 4.812182 5.188044 8.767385 9.146273 9.491078 6.512904 7.996095 7.843702 4.309955 0.000000 5.644733 4.946334 4.548427 2.625444 8.028390 9.354362 8.258684 6.901572 10.562349 8.741584 4.616382 3.374852 3.876458 2.150739 3.403114 1.086657 2.158300 7.927822 9.355380 9.636514 9.125614 7.460001 6.967410 7.235497 10.491280 10.862435 11.439060 8.063444 9.652139 9.103494 4.962748 2.464155 0.000000 4.575402 5.858348 0.972580 3.737817 6.074055 7.577936 5.299848 5.835609 8.270969 5.697578 4.745226 3.756430 2.384311 4.558003 1.915092 4.330992 3.194318 6.051437 8.166590 7.874522 5.810612 4.230238 6.611856 6.195463 8.193530 8.066921 9.341874 5.466134 6.790944 5.471402 2.179653 5.627330 5.300067 0.000000 6.438801 6.849038 2.261696 0.972925 8.493330 10.014067 8.107039 7.856758 10.904795 8.566068 5.990058 4.527979 3.781115 4.322188 2.393250 3.180002 1.906725 8.345772 10.358344 10.346697 8.734516 7.063202 8.332583 8.245602 10.752794 10.897356 11.941125 8.119968 9.639014 8.508119 4.478691 5.279726 3.568801 3.228547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9719508 0.1941485 0.1715562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.97424 -9.97325 -9.94542 -9.91480 -9.91435 -9.90741 -9.90588 -9.90424 -9.89386 -9.88960 -9.88250 -9.88109 -1.03122 -1.01930 -0.99128 -0.94923 -0.80018 -0.75248 -0.71070 -0.69209 -0.68292 -0.66782 -0.61003 -0.60253 -0.57518 -0.56355 -0.52912 -0.51615 -0.49417 -0.49245 -0.46458 -0.45563 -0.44717 -0.42141 -0.41469 -0.40386 -0.39949 -0.39358 -0.38210 -0.36946 -0.36555 -0.36198 -0.35392 -0.34826 -0.33403 -0.33313 -0.32664 -0.31607 -0.31235 -0.31124 -0.30516 -0.29699 -0.28218 -0.27797 -0.27482 -0.25661 -0.22724 -0.22426 -0.19546</array>
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                           <atom elementType="C"
                                 id="a9"
                                 x3="5.788387"
                                 y3="-0.714668"
                                 z3="-1.052597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.693808"
                                 y3="-1.164727"
                                 z3="1.983318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.046116"
                                 y3="1.302602"
                                 z3="0.181451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.404593"
                                 y3="0.717349"
                                 z3="0.047432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.602327"
                                 y3="-0.621061"
                                 z3="-0.392534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.524052"
                                 y3="1.528316"
                                 z3="0.368434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.907013"
                                 y3="-1.117034"
                                 z3="-0.500964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.833133"
                                 y3="1.021499"
                                 z3="0.256604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.031441"
                                 y3="-0.304034"
                                 z3="-0.178992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.995335"
                                 y3="-0.618579"
                                 z3="-1.44302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.721876"
                                 y3="1.159687"
                                 z3="-1.314308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.071318"
                                 y3="0.766645"
                                 z3="0.377462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.761898"
                                 y3="-2.299802"
                                 z3="0.128784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.136547"
                                 y3="-1.759015"
                                 z3="0.583121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.455882"
                                 y3="1.753215"
                                 z3="-0.774231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.527272"
                                 y3="1.283508"
                                 z3="0.948994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.478805"
                                 y3="-1.187148"
                                 z3="-2.004059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.929156"
                                 y3="-1.518631"
                                 z3="-0.307525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.771817"
                                 y3="-0.237792"
                                 z3="-1.217327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.13343"
                                 y3="-0.34007"
                                 z3="2.460822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.766883"
                                 y3="-0.900388"
                                 z3="2.002855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.560885"
                                 y3="-2.060516"
                                 z3="2.617014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.73131"
                                 y3="-1.237042"
                                 z3="-0.640187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.34556"
                                 y3="2.554392"
                                 z3="0.703626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.707619"
                                 y3="1.631443"
                                 z3="0.498983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.467695"
                                 y3="-2.96615"
                                 z3="-1.144681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.26346"
                                 y3="-1.75831"
                                 z3="-0.615818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.332911 0.000000 5.125213 6.179137 0.000000 6.395802 6.490657 2.684070 0.000000 2.447330 4.245208 6.932600 8.646248 0.000000 3.810048 5.151016 8.469186 10.134247 1.555204 0.000000 2.976758 4.929844 6.692866 8.580739 1.555623 2.608250 0.000000 1.491071 2.737777 6.580247 7.870038 1.536076 2.510561 2.567578 0.000000 5.031863 6.626647 9.207695 11.133955 2.597696 1.543626 3.130707 3.917125 0.000000 3.806612 5.239533 7.639895 9.303381 2.622571 3.149901 1.546171 3.208417 3.715722 0.000000 1.402558 1.257838 5.040087 5.703791 3.746359 4.950993 4.265195 2.449819 6.295528 4.829231 0.000000 2.396813 2.439660 3.771653 4.219186 4.834138 6.195759 5.108108 3.768250 7.416178 5.769190 1.485241 0.000000 2.763703 3.710700 2.502649 3.723505 4.923559 6.421328 4.958940 4.254244 7.420721 5.830034 2.540026 1.422677 0.000000 3.704306 2.897656 4.218923 3.709694 6.149082 7.430818 6.449346 4.941101 8.726221 6.965782 2.495210 1.419119 2.459364 0.000000 4.163604 4.871388 1.414374 2.439390 6.274595 7.788092 6.201784 5.654214 8.722165 7.052997 3.808550 2.433714 1.399982 2.810763 0.000000 4.853130 4.305175 3.683310 2.428809 7.285513 8.648725 7.455421 6.200282 9.864173 8.025956 3.798179 2.456434 2.845325 1.408213 2.450496 0.000000 5.039442 5.122571 2.372461 1.391720 7.343196 8.809423 7.353566 6.502288 9.867158 8.068200 4.312077 2.827511 2.459003 2.435037 1.424420 1.409293 0.000000 2.606627 4.619827 6.529394 8.395796 1.111134 2.165378 2.162619 2.142961 2.821843 3.539200 3.947185 4.833789 4.716146 6.193073 5.997803 7.225410 7.146488 0.000000 4.008900 5.060246 8.755748 10.284717 2.177663 1.109285 3.544271 2.682350 2.172359 4.163431 4.999146 6.291551 6.634476 7.447884 8.002807 8.699140 8.947177 2.481882 0.000000 4.163699 5.158521 9.013500 10.532415 2.194429 1.108651 2.902729 2.754910 2.180263 2.864700 5.149156 6.484503 6.859750 7.633470 8.244613 8.908917 9.182386 3.089127 1.771631 0.000000 3.893626 5.968922 7.100404 9.211114 2.178396 2.891743 1.107401 3.502456 2.831071 2.175392 5.242238 5.983515 5.644897 7.363769 6.802197 8.290469 8.050711 2.425839 3.869384 3.343579 0.000000 2.559504 4.654219 5.640885 7.566274 2.169480 3.537491 1.107084 2.750113 4.135477 2.176877 3.781383 4.354195 4.028154 5.707347 5.198545 6.593553 6.382935 2.478580 4.336240 3.877388 1.772185 0.000000 2.115180 2.710028 7.078102 8.203383 2.199365 2.706353 3.537070 1.106101 4.156142 4.201300 2.715949 4.080615 4.717197 5.114294 6.088813 6.414807 6.831687 2.522637 2.403889 3.023280 4.352937 3.778907 0.000000 2.119733 2.638041 7.120721 8.218110 2.211279 2.863428 2.836812 1.105560 4.316705 2.902497 2.685482 4.073440 4.741379 5.090467 6.115262 6.403343 6.841737 3.091723 3.155020 2.658188 3.877778 3.089252 1.787519 0.000000 5.127379 6.910572 8.890347 10.938622 2.834993 2.198185 3.431377 4.222852 1.106507 4.368741 6.442054 7.430807 7.284223 8.777710 8.519751 9.833662 9.723967 2.608766 2.560533 3.107249 2.955467 4.265117 4.392752 4.851413 0.000000 5.324266 7.031420 9.252868 11.270299 2.917285 2.207078 2.863276 4.321303 1.105126 3.220247 6.625883 7.675251 7.585256 9.010967 8.847405 10.103108 10.035201 3.272117 3.105563 2.535267 2.344697 3.903194 4.794416 4.582972 1.786316 0.000000 5.939607 7.320963 10.269737 12.140102 3.550503 2.194952 4.164316 4.700476 1.105297 4.536240 7.128366 8.328600 8.423388 9.594110 9.745049 10.780688 10.853244 3.802335 2.482863 2.538492 3.888896 5.200140 4.773650 5.002345 1.786646 1.782797 0.000000 3.483798 4.486220 7.526229 8.903870 2.910468 3.510217 2.210991 2.928212 4.419642 1.105483 4.243044 5.247498 5.536063 6.314749 6.772207 7.432728 7.635790 3.916200 4.361656 3.052969 3.110294 2.555962 3.912351 2.299796 5.114048 4.107169 5.174659 0.000000 4.565260 5.855503 8.676919 10.345248 2.922359 2.863304 2.209530 3.656784 3.227033 1.105326 5.597824 6.672920 6.810488 7.856695 8.074944 8.983502 9.084415 3.884823 3.905061 2.348101 2.545682 3.109912 4.482693 3.300891 4.079758 2.659127 3.850761 1.786578 0.000000 4.526318 6.006806 7.692609 9.428048 3.565780 4.164826 2.191495 4.179893 4.498790 1.105295 5.500272 6.243017 6.147208 7.413655 7.241936 8.351159 8.279269 4.345446 5.212763 3.910222 2.507779 2.501272 5.221697 3.877260 5.078927 3.802009 5.323023 1.779620 1.782560 0.000000 2.393895 4.012617 2.805256 4.619949 4.162215 5.695789 4.108705 3.799272 6.553579 5.144869 2.755789 2.178480 1.095188 3.446513 2.183453 3.940374 3.460357 3.861984 5.994662 6.222609 4.680779 3.161256 4.372390 4.415544 6.358314 6.674711 7.591343 5.035576 6.109757 5.450725 0.000000 4.046082 2.558758 5.312963 4.606279 6.412119 7.545206 6.835814 5.044905 8.940479 7.207179 2.669661 2.165811 3.440561 1.094095 3.904566 2.182307 3.433920 6.572746 7.481036 7.636262 7.822703 6.221678 5.087219 5.041810 9.085778 9.278085 9.726917 6.440883 8.013136 7.735924 4.334352 0.000000 5.840166 4.987751 4.531746 2.647169 8.285475 9.605221 8.481814 7.125433 10.866359 8.978073 4.683863 3.456797 3.938453 2.189896 3.434560 1.093392 2.159384 8.256481 9.613841 9.817854 9.344755 7.638382 7.276789 7.257218 10.861533 11.122698 11.756581 8.319719 9.921592 9.299719 5.033582 2.544216 0.000000 4.895577 6.298396 0.986596 3.669525 6.420848 7.948351 6.104589 6.275961 8.558068 7.140982 5.083789 4.014908 2.610369 4.742670 2.006640 4.441775 3.234922 5.953553 8.291033 8.549117 6.393243 5.063745 6.830172 6.884240 8.188421 8.561732 9.634199 7.160206 8.155579 7.163400 2.501872 5.823018 5.371848 0.000000 6.599010 7.017016 2.133122 0.994487 8.704089 10.223935 8.545703 8.089774 11.109603 9.345614 6.101270 4.632455 3.840193 4.390333 2.444846 3.245657 1.955405 8.378004 10.426386 10.685020 9.072196 7.496503 8.481990 8.508631 10.846645 11.199427 12.145850 9.054550 10.401984 9.402745 4.562094 5.371635 3.611393 3.091097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9595616 0.1787762 0.1620901</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= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8251 LenP2D= 26546.</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= 206 RedAO= T EigKep= 4.98D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35.</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">-805.637784192867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.660007555968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022223363100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.914219094924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254211538956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.793090035123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.121129059800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.920518716967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.127428681844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.043046379454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122527662487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.045319375289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002272995835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.045612485075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293109787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.045719206085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106721009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.045725640438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006434353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046122361973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396721535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046122582485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046122773551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046122982999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046123019427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046123022025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046123022248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046123022280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.046123022308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-806.046123022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.033905230318e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.280954077406e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.472492691410e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   498073600 MDV=   270622020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270622020 LenY=   270579143</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=  21321 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">9.88219610e-01 -1.36242463e+00 -2.27627494e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006193929 -0.022397787 -0.008811735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018177451 0.047195843 0.017035529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026409245 -0.028427425 -0.002326644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024019965 0.001691898 -0.004011230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006658420 -0.003441709 0.000496323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004426399 0.001629203 -0.000856243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324046 0.000603601 -0.001629832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034488383 0.004033913 0.000089300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003782419 -0.001062226 0.000478736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520242 -0.001891545 0.003341860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038303093 -0.026252875 -0.009066804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038032478 0.010231050 0.003178131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010061176 -0.015439036 -0.001318931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020154403 0.014107933 -0.002234655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027972941 0.019092052 0.004042873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003898994 0.010337006 -0.001235014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204511 0.007391393 -0.000868952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536455 0.000620360 -0.008025872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001059951 0.007541506 -0.002277052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481075 0.001905625 0.007732576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004859306 -0.003276921 -0.004719350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006686691 0.000483972 -0.003096133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001786898 0.006983854 -0.001126994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708360 0.003418821 0.006663193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968594 -0.002676169 -0.006930485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000774779 -0.006828873 0.002286314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845376 0.001802270 -0.000741236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003459507 0.004607838 0.005003137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006694164 0.002302454 0.003171668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745634 -0.005933815 0.003847113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007408564 -0.001228707 -0.000181341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137516 0.004289437 0.001326130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006131677 -0.000805195 -0.001256749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008271450 -0.011564451 0.001810021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004698711 -0.019043293 0.000212344</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047195843</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011732723</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">-806.068846045529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860292859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014247330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860286380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860319072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860336556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860339129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860339300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860339306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068860339312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-806.068860339</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">8.021395323027e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.229408731613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.447669903977e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   498073600 MDV=   270622020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270622020 LenY=   270579143</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=  21321 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="206">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.818424 -18.801171 -18.799839 -18.751666 -10.022670 -9.983337 -9.981773 -9.947917 -9.927352 -9.925437 -9.915825 -9.915469 -9.907161 -9.897693 -9.892005 -9.886728 -9.883251 -1.000894 -0.999179 -0.973846 -0.921592 -0.791923 -0.744977 -0.704236 -0.691167 -0.673988 -0.658269 -0.603208 -0.595061 -0.572134 -0.559250 -0.521723 -0.509452 -0.490442 -0.482626 -0.459000 -0.441834 -0.438807 -0.413982 -0.403127 -0.400661 -0.391908 -0.388622 -0.375174 -0.368300 -0.360999 -0.358895 -0.346900 -0.345587 -0.336916 -0.325418 -0.324671 -0.312694 -0.311186 -0.308202 -0.303812 -0.291424 -0.280055 -0.277443 -0.274050 -0.250556 -0.227965 -0.223001 -0.200817 -0.079201 -0.041752 0.002092 0.013486 0.049934 0.061301 0.072531 0.087165 0.089572 0.102309 0.108166 0.121703 0.129229 0.138382 0.140388 0.143429 0.147616 0.153490 0.156079 0.159598 0.163985 0.167754 0.173223 0.175265 0.177237 0.188415 0.197292 0.205914 0.214617 0.220260 0.223852 0.235411 0.241027 0.245058 0.256571 0.261831 0.270000 0.273552 0.284584 0.291901 0.302160 0.310912 0.315455 0.322468 0.325201 0.330976 0.335291 0.342467 0.352316 0.359320 0.366514 0.373771 0.376505 0.388670 0.390625 0.397759 0.406235 0.413696 0.417844 0.426408 0.434023 0.449577 0.460460 0.479140 0.488533 0.493954 0.500162 0.502611 0.522744 0.527823 0.530329 0.551311 0.552627 0.570721 0.614689 0.627399 0.639996 0.641735 0.677749 0.699504 0.707017 0.715617 0.733892 0.755501 0.798472 0.813914 0.846059 0.854884 0.870802 0.877118 0.897769 0.904870 0.926837 0.938394 0.943091 0.962673 0.970191 0.990379 1.003462 1.030885 1.046216 1.047139 1.064887 1.078006 1.084046 1.097007 1.102148 1.110590 1.121411 1.145717 1.154758 1.165537 1.187999 1.199606 1.217428 1.288083 1.325948 1.333094 1.365329 1.423847 1.445655 1.674837 1.689947 1.738318 1.787436 22.252097 22.472588 22.475614 22.556168 22.575560 22.585490 22.588906 22.644236 22.655284 22.662453 22.675115 22.694250 22.769711 41.489396 41.514137 41.525798 41.566604</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.117376 29.116755 29.115650 29.117159 15.956232 15.955638 15.955785 15.958297 15.953616 15.953687 15.954417 15.954922 15.958528 15.958441 15.958524 15.957528 15.957721 2.491587 2.478540 2.690188 2.803078 1.594591 1.386121 1.722916 1.767714 1.380824 1.567287 1.656844 1.602705 1.572489 1.405713 1.578163 1.775062 1.318318 1.822064 1.684692 1.408514 1.107724 1.005312 1.375283 1.270987 1.654133 1.739440 1.369318 1.455265 1.383100 1.042664 1.689598 1.417502 1.964841 1.963727 1.196969 1.357636 1.882514 1.252296 1.854178 1.514925 1.353061 1.217571 1.383163 2.203285 1.470864 2.458258 1.878466 1.937121 1.557640 1.581399 2.111810 1.990601 1.739594 1.066393 1.112955 1.481297 1.452833 1.906454 1.338216 1.157774 1.464367 1.312210 1.471535 1.042438 1.236185 1.341699 1.283483 1.885263 1.349403 1.787427 1.365721 1.516698 1.254943 1.359849 1.306030 1.485735 1.482504 1.414405 1.398563 1.515684 1.135069 1.639492 1.513646 1.691589 1.536876 1.598941 1.367378 1.420456 1.504428 1.337971 1.417729 1.619765 1.269584 1.499041 1.611872 1.925029 2.105316 2.010443 2.044095 1.698631 1.882357 1.609010 1.755214 2.436644 2.040613 2.312849 2.025699 2.134340 2.215116 2.103822 2.260234 2.228609 1.707164 2.245972 2.497612 1.782872 1.945370 2.353436 1.797991 2.084552 1.862566 3.237231 2.361266 2.472118 2.366477 2.415893 2.332845 2.239309 2.597117 2.640433 2.625159 2.396199 2.671421 3.056573 2.871926 2.989511 2.967273 2.853794 2.886112 2.738769 2.943297 3.014624 2.867227 3.029448 2.878539 2.862868 2.930408 2.873796 2.630926 2.637295 2.805126 2.863992 2.714321 2.633707 2.822943 2.876436 2.643385 2.692777 2.642335 2.751231 2.655330 2.762513 2.742863 2.873532 3.029344 2.808739 2.928003 2.910206 5.013974 5.038692 5.097514 5.351852 57.408721 57.413607 57.410554 57.405922 57.404701 57.401194 57.404394 57.391371 57.389712 57.387574 57.376599 57.395590 57.382806 105.846437 105.845083 105.848727 105.839853</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.021395323026D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2548.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T02:47:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.250519 -0.222890 -0.453580 -0.406700 -0.022426 -0.405257 -0.413019 -0.326628 -0.715418 -0.728490 0.152982 0.325780 -0.532046 -0.395101 0.193996 -0.315808 0.149167 0.210970 0.202753 0.209779 0.217331 0.210420 0.227453 0.226402 0.215564 0.222797 0.220583 0.228811 0.224884 0.216055 0.245104 0.270889 0.261422 0.374649 0.380091</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="59">-9.98334 -9.98177 -9.94792 -9.92735 -9.92544 -9.91582 -9.91547 -9.90716 -9.89769 -9.89200 -9.88673 -9.88325 -1.00089 -0.99918 -0.97385 -0.92159 -0.79192 -0.74498 -0.70424 -0.69117 -0.67399 -0.65827 -0.60321 -0.59506 -0.57213 -0.55925 -0.52172 -0.50945 -0.49044 -0.48263 -0.45900 -0.44183 -0.43881 -0.41398 -0.40313 -0.40066 -0.39191 -0.38862 -0.37517 -0.36830 -0.36100 -0.35890 -0.34690 -0.34559 -0.33692 -0.32542 -0.32467 -0.31269 -0.31119 -0.30820 -0.30381 -0.29142 -0.28005 -0.27744 -0.27405 -0.25056 -0.22797 -0.22300 -0.20082</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.303319 -0.258280 -0.492456 -0.418697 -0.019056 -0.395308 -0.398719 -0.311024 -0.710254 -0.717761 0.190447 0.270277 -0.476166 -0.354730 0.195055 -0.311446 0.153107 0.203346 0.197970 0.206157 0.206325 0.214911 0.228099 0.227997 0.211668 0.222426 0.218178 0.222168 0.220423 0.217179 0.265213 0.272344 0.258303 0.377137 0.388485</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.12622636e-01 -1.49031581e+00 -5.44687721e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.165E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3240451,1.4603177,-1.1362727,2.0383016,0.0582209,1.7412101</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8126226 -1.4903158 -0.5446877</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.96019475"
                        y3="0.38827428"
                        z3="-0.16280376">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009003 0.000012731 -0.000021811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005810 -0.000007695 0.000000452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022230 -0.000013586 -0.000010928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011779 -0.000009054 0.000004184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017438 0.000035100 -0.000020011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000265 0.000017562 0.000016071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010077 -0.000011908 0.000012040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016282 -0.000005208 0.000011253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003464 -0.000002204 -0.000016517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012156 0.000015739 -0.000020178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020482 -0.000015336 0.000020119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000029778 0.000023614 0.000011691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016975 -0.000016891 -0.000001599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003497 -0.000013688 0.000004266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035534 -0.000002680 0.000004414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000650 -0.000009767 0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003486 0.000002164 0.000015920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003907 -0.000002811 -0.000000101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003557 -0.000004226 0.000002418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003963 -0.000003487 -0.000017343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000822 0.000008738 -0.000009540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015592 0.000000416 0.000003364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001860 -0.000020336 -0.000008841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007926 0.000007136 0.000003823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003928 0.000008020 -0.000000371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000161 0.000013125 -0.000012483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004280 -0.000001321 -0.000003284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009706 0.000002567 -0.000004811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000051 -0.000004022 0.000005465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003534 0.000003706 -0.000002009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000423 0.000006334 0.000002224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005943 -0.000003274 -0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001811 -0.000007883 0.000006355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009678 0.000008340 0.000017315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003100 -0.000009912 0.000008540</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="0.20768719"
                        y3="2.47660264"
                        z3="0.55489567"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.25907011"
                        y3="-2.42010148"
                        z3="-0.92348659"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.31935564"
                        y3="-0.81827612"
                        z3="-0.29610222"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.30679088"
                        y3="-0.24764748"
                        z3="-0.44300808"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.74617552"
                        y3="0.3237831"
                        z3="-0.58548203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.19705555"
                        y3="-1.4434691"
                        z3="0.54589595"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.35714217"
                        y3="0.90214502"
                        z3="-0.07466722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.78838651"
                        y3="-0.71466826"
                        z3="-1.05259671"/>
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                        id="a10"
                        x3="3.69380803"
                        y3="-1.16472672"
                        z3="1.98331837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.04611625"
                        y3="1.30260178"
                        z3="0.18145077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.40459301"
                        y3="0.7173489"
                        z3="0.04743196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60232748"
                        y3="-0.62106102"
                        z3="-0.39253351"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5240517"
                        y3="1.52831632"
                        z3="0.36843398"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90701254"
                        y3="-1.11703397"
                        z3="-0.50096357"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83313288"
                        y3="1.02149875"
                        z3="0.25660427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.03144084"
                        y3="-0.30403394"
                        z3="-0.17899199"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.99533513"
                        y3="-0.61857912"
                        z3="-1.44302014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.72187555"
                        y3="1.15968666"
                        z3="-1.31430796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.07131801"
                        y3="0.76664533"
                        z3="0.37746229"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.76189791"
                        y3="-2.29980234"
                        z3="0.12878364"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13654671"
                        y3="-1.75901497"
                        z3="0.58312097"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45588225"
                        y3="1.75321508"
                        z3="-0.77423148"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.52727224"
                        y3="1.28350812"
                        z3="0.94899363"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.47880514"
                        y3="-1.18714788"
                        z3="-2.00405888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.92915629"
                        y3="-1.5186307"
                        z3="-0.30752458"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.77181669"
                        y3="-0.23779192"
                        z3="-1.21732658"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.13342975"
                        y3="-0.34007035"
                        z3="2.46082224"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.76688298"
                        y3="-0.90038768"
                        z3="2.00285475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.56088523"
                        y3="-2.06051588"
                        z3="2.61701391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.73130961"
                        y3="-1.23704221"
                        z3="-0.64018716"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.34556011"
                        y3="2.55439179"
                        z3="0.70362607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.70761892"
                        y3="1.63144279"
                        z3="0.49898313"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.46769489"
                        y3="-2.96614981"
                        z3="-1.14468149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.26346049"
                        y3="-1.75830962"
                        z3="-0.61581767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226331</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18O4)]</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>
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                        id="a1"
                        x3="0.9602"
                        y3="0.38827"
                        z3="-0.1628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.20769"
                        y3="2.4766"
                        z3="0.5549"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.25907"
                        y3="-2.4201"
                        z3="-0.92349"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.31936"
                        y3="-0.81828"
                        z3="-0.2961"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.30679"
                        y3="-0.24765"
                        z3="-0.44301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.74618"
                        y3="0.32378"
                        z3="-0.58548"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.19706"
                        y3="-1.44347"
                        z3="0.5459"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.35714"
                        y3="0.90215"
                        z3="-0.07467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.78839"
                        y3="-0.71467"
                        z3="-1.0526"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69381"
                        y3="-1.16473"
                        z3="1.98332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.04612"
                        y3="1.3026"
                        z3="0.18145"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.40459"
                        y3="0.71735"
                        z3="0.04743"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60233"
                        y3="-0.62106"
                        z3="-0.39253"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52405"
                        y3="1.52832"
                        z3="0.36843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90701"
                        y3="-1.11703"
                        z3="-0.50096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83313"
                        y3="1.0215"
                        z3="0.2566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.03144"
                        y3="-0.30403"
                        z3="-0.17899"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.99534"
                        y3="-0.61858"
                        z3="-1.44302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.72188"
                        y3="1.15969"
                        z3="-1.31431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.07132"
                        y3="0.76665"
                        z3="0.37746"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7619"
                        y3="-2.2998"
                        z3="0.12878"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13655"
                        y3="-1.75902"
                        z3="0.58312"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45588"
                        y3="1.75322"
                        z3="-0.77423"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.52727"
                        y3="1.28351"
                        z3="0.94899"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.47881"
                        y3="-1.18715"
                        z3="-2.00406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.92916"
                        y3="-1.51863"
                        z3="-0.30753"/>
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                        id="a27"
                        x3="6.77182"
                        y3="-0.23779"
                        z3="-1.21733"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.13343"
                        y3="-0.34007"
                        z3="2.46082"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.76688"
                        y3="-0.90039"
                        z3="2.00285"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.56089"
                        y3="-2.06052"
                        z3="2.61701"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.73131"
                        y3="-1.23704"
                        z3="-0.64019"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.34556"
                        y3="2.55439"
                        z3="0.70363"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.70762"
                        y3="1.63144"
                        z3="0.49898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.46769"
                        y3="-2.96615"
                        z3="-1.14468"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.26346"
                        y3="-1.75831"
                        z3="-0.61582"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C13H18O4"/>
               <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/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/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-32453.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=000226331-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226331</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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">0.000253 0.000069 0.083408 0.029190</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">-2.816009e-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">1173.5304000261</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.960195"
                                 y3="0.388274"
                                 z3="-0.162804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.207687"
                                 y3="2.476603"
                                 z3="0.554896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.25907"
                                 y3="-2.420101"
                                 z3="-0.923487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.319356"
                                 y3="-0.818276"
                                 z3="-0.296102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.306791"
                                 y3="-0.247647"
                                 z3="-0.443008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.746176"
                                 y3="0.323783"
                                 z3="-0.585482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.197056"
                                 y3="-1.443469"
                                 z3="0.545896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.357142"
                                 y3="0.902145"
                                 z3="-0.074667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.788387"
                                 y3="-0.714668"
                                 z3="-1.052597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.693808"
                                 y3="-1.164727"
                                 z3="1.983318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.046116"
                                 y3="1.302602"
                                 z3="0.181451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.404593"
                                 y3="0.717349"
                                 z3="0.047432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.602327"
                                 y3="-0.621061"
                                 z3="-0.392534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.524052"
                                 y3="1.528316"
                                 z3="0.368434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.907013"
                                 y3="-1.117034"
                                 z3="-0.500964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.833133"
                                 y3="1.021499"
                                 z3="0.256604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.031441"
                                 y3="-0.304034"
                                 z3="-0.178992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.995335"
                                 y3="-0.618579"
                                 z3="-1.44302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.721876"
                                 y3="1.159687"
                                 z3="-1.314308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.071318"
                                 y3="0.766645"
                                 z3="0.377462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.761898"
                                 y3="-2.299802"
                                 z3="0.128784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.136547"
                                 y3="-1.759015"
                                 z3="0.583121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.455882"
                                 y3="1.753215"
                                 z3="-0.774231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.527272"
                                 y3="1.283508"
                                 z3="0.948994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.478805"
                                 y3="-1.187148"
                                 z3="-2.004059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.929156"
                                 y3="-1.518631"
                                 z3="-0.307525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.771817"
                                 y3="-0.237792"
                                 z3="-1.217327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.13343"
                                 y3="-0.34007"
                                 z3="2.460822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.766883"
                                 y3="-0.900388"
                                 z3="2.002855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.560885"
                                 y3="-2.060516"
                                 z3="2.617014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.73131"
                                 y3="-1.237042"
                                 z3="-0.640187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.34556"
                                 y3="2.554392"
                                 z3="0.703626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.707619"
                                 y3="1.631443"
                                 z3="0.498983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.467695"
                                 y3="-2.96615"
                                 z3="-1.144681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.26346"
                                 y3="-1.75831"
                                 z3="-0.615818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.332912 0.000000 5.125213 6.179137 0.000000 6.395803 6.490657 2.684070 0.000000 2.447330 4.245209 6.932600 8.646248 0.000000 3.810048 5.151017 8.469186 10.134248 1.555204 0.000000 2.976758 4.929845 6.692866 8.580740 1.555623 2.608250 0.000000 1.491071 2.737777 6.580247 7.870038 1.536076 2.510561 2.567578 0.000000 5.031864 6.626647 9.207695 11.133956 2.597696 1.543626 3.130707 3.917126 0.000000 3.806612 5.239534 7.639895 9.303382 2.622570 3.149901 1.546170 3.208417 3.715723 0.000000 1.402558 1.257838 5.040087 5.703792 3.746359 4.950993 4.265195 2.449819 6.295528 4.829231 0.000000 2.396813 2.439660 3.771652 4.219186 4.834138 6.195759 5.108109 3.768250 7.416178 5.769190 1.485241 0.000000 2.763703 3.710700 2.502649 3.723506 4.923558 6.421328 4.958940 4.254244 7.420721 5.830034 2.540026 1.422677 0.000000 3.704307 2.897657 4.218923 3.709694 6.149082 7.430819 6.449347 4.941101 8.726222 6.965782 2.495211 1.419119 2.459364 0.000000 4.163604 4.871388 1.414374 2.439390 6.274596 7.788093 6.201785 5.654214 8.722166 7.052997 3.808551 2.433714 1.399983 2.810763 0.000000 4.853130 4.305175 3.683310 2.428809 7.285513 8.648726 7.455422 6.200281 9.864174 8.025956 3.798179 2.456434 2.845326 1.408213 2.450496 0.000000 5.039443 5.122572 2.372461 1.391720 7.343196 8.809424 7.353567 6.502288 9.867159 8.068200 4.312078 2.827512 2.459004 2.435037 1.424420 1.409293 0.000000 2.606626 4.619827 6.529393 8.395796 1.111134 2.165378 2.162619 2.142961 2.821844 3.539200 3.947185 4.833789 4.716145 6.193073 5.997803 7.225410 7.146488 0.000000 4.008901 5.060246 8.755748 10.284718 2.177663 1.109285 3.544271 2.682351 2.172359 4.163431 4.999147 6.291552 6.634476 7.447884 8.002808 8.699140 8.947177 2.481882 0.000000 4.163698 5.158522 9.013500 10.532415 2.194428 1.108650 2.902728 2.754911 2.180263 2.864700 5.149155 6.484503 6.859749 7.633470 8.244613 8.908917 9.182386 3.089127 1.771631 0.000000 3.893625 5.968922 7.100404 9.211114 2.178396 2.891743 1.107400 3.502456 2.831072 2.175391 5.242238 5.983515 5.644896 7.363769 6.802198 8.290469 8.050711 2.425840 3.869385 3.343579 0.000000 2.559504 4.654219 5.640885 7.566275 2.169480 3.537491 1.107084 2.750113 4.135477 2.176877 3.781383 4.354195 4.028154 5.707348 5.198546 6.593554 6.382935 2.478580 4.336241 3.877388 1.772185 0.000000 2.115180 2.710028 7.078101 8.203383 2.199364 2.706353 3.537070 1.106101 4.156143 4.201300 2.715948 4.080615 4.717196 5.114294 6.088813 6.414806 6.831687 2.522637 2.403890 3.023280 4.352937 3.778907 0.000000 2.119733 2.638042 7.120720 8.218110 2.211279 2.863429 2.836812 1.105560 4.316705 2.902497 2.685482 4.073440 4.741378 5.090467 6.115262 6.403343 6.841736 3.091723 3.155020 2.658189 3.877777 3.089252 1.787519 0.000000 5.127379 6.910572 8.890347 10.938623 2.834993 2.198185 3.431377 4.222852 1.106507 4.368740 6.442054 7.430807 7.284223 8.777710 8.519751 9.833662 9.723967 2.608766 2.560534 3.107249 2.955467 4.265117 4.392753 4.851413 0.000000 5.324266 7.031420 9.252867 11.270299 2.917285 2.207078 2.863276 4.321303 1.105127 3.220247 6.625883 7.675251 7.585255 9.010967 8.847405 10.103108 10.035201 3.272117 3.105563 2.535267 2.344696 3.903193 4.794416 4.582973 1.786316 0.000000 5.939607 7.320964 10.269738 12.140102 3.550503 2.194952 4.164316 4.700477 1.105297 4.536240 7.128366 8.328601 8.423388 9.594110 9.745050 10.780689 10.853244 3.802335 2.482863 2.538492 3.888896 5.200140 4.773650 5.002346 1.786646 1.782797 0.000000 3.483798 4.486220 7.526230 8.903870 2.910468 3.510216 2.210991 2.928212 4.419642 1.105483 4.243043 5.247498 5.536063 6.314749 6.772208 7.432728 7.635790 3.916200 4.361655 3.052969 3.110293 2.555962 3.912350 2.299795 5.114048 4.107169 5.174659 0.000000 4.565260 5.855504 8.676919 10.345248 2.922360 2.863304 2.209530 3.656785 3.227034 1.105327 5.597824 6.672921 6.810488 7.856696 8.074944 8.983503 9.084415 3.884823 3.905061 2.348102 2.545682 3.109912 4.482694 3.300891 4.079758 2.659127 3.850762 1.786577 0.000000 4.526317 6.006806 7.692609 9.428048 3.565781 4.164826 2.191495 4.179893 4.498791 1.105295 5.500271 6.243017 6.147208 7.413655 7.241937 8.351159 8.279269 4.345446 5.212763 3.910223 2.507778 2.501272 5.221697 3.877260 5.078927 3.802009 5.323023 1.779620 1.782560 0.000000 2.393896 4.012617 2.805255 4.619949 4.162216 5.695790 4.108706 3.799272 6.553580 5.144869 2.755789 2.178480 1.095187 3.446512 2.183453 3.940374 3.460357 3.861984 5.994663 6.222609 4.680779 3.161256 4.372390 4.415544 6.358315 6.674711 7.591344 5.035577 6.109757 5.450725 0.000000 4.046083 2.558758 5.312963 4.606279 6.412119 7.545206 6.835815 5.044905 8.940479 7.207179 2.669661 2.165811 3.440562 1.094096 3.904566 2.182307 3.433920 6.572746 7.481037 7.636262 7.822703 6.221679 5.087218 5.041810 9.085778 9.278085 9.726917 6.440883 8.013136 7.735924 4.334352 0.000000 5.840167 4.987750 4.531746 2.647169 8.285475 9.605221 8.481814 7.125433 10.866360 8.978073 4.683863 3.456797 3.938453 2.189896 3.434560 1.093392 2.159384 8.256481 9.613842 9.817854 9.344755 7.638383 7.276788 7.257218 10.861533 11.122698 11.756582 8.319719 9.921592 9.299719 5.033582 2.544216 0.000000 4.895577 6.298396 0.986596 3.669526 6.420848 7.948352 6.104589 6.275961 8.558069 7.140982 5.083789 4.014908 2.610370 4.742670 2.006639 4.441775 3.234922 5.953553 8.291033 8.549117 6.393243 5.063746 6.830172 6.884240 8.188421 8.561732 9.634199 7.160206 8.155579 7.163400 2.501872 5.823018 5.371848 0.000000 6.599009 7.017016 2.133121 0.994488 8.704089 10.223935 8.545703 8.089774 11.109603 9.345614 6.101270 4.632455 3.840193 4.390332 2.444845 3.245658 1.955404 8.378004 10.426386 10.685019 9.072196 7.496503 8.481989 8.508631 10.846644 11.199426 12.145850 9.054550 10.401983 9.402744 4.562094 5.371636 3.611394 3.091096 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.809604"
                                 y3="0.427193"
                                 z3="-0.228047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.078714"
                                 y3="2.616955"
                                 z3="0.108437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.432101"
                                 y3="-2.446771"
                                 z3="-0.354795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.473461"
                                 y3="-0.743568"
                                 z3="0.014233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.147454"
                                 y3="-0.264374"
                                 z3="-0.441626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.583908"
                                 y3="0.261744"
                                 z3="-0.721731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.059977"
                                 y3="-1.25588"
                                 z3="0.753877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.20921"
                                 y3="0.93968"
                                 z3="-0.269926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.612452"
                                 y3="-0.851752"
                                 z3="-1.013289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.592469"
                                 y3="-0.719151"
                                 z3="2.102586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.186296"
                                 y3="1.395754"
                                 z3="-0.03507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5487"
                                 y3="0.804388"
                                 z3="-0.025972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.759589"
                                 y3="-0.591041"
                                 z3="-0.205736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.658471"
                                 y3="1.667786"
                                 z3="0.165994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.067429"
                                 y3="-1.090275"
                                 z3="-0.189309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.970808"
                                 y3="1.157294"
                                 z3="0.181192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.18214"
                                 y3="-0.224668"
                                 z3="0.003352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.810808"
                                 y3="-0.811943"
                                 z3="-1.347969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.543156"
                                 y3="0.948514"
                                 z3="-1.591903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.933451"
                                 y3="0.873055"
                                 z3="0.134554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.612852"
                                 y3="-2.178144"
                                 z3="0.489127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.000147"
                                 y3="-1.552398"
                                 z3="0.874173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.292207"
                                 y3="1.645992"
                                 z3="-1.117094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.405174"
                                 y3="1.502766"
                                 z3="0.661093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.278695"
                                 y3="-1.490143"
                                 z3="-1.853183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.770095"
                                 y3="-1.504861"
                                 z3="-0.135849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.592374"
                                 y3="-0.419796"
                                 z3="-1.286873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.045487"
                                 y3="0.18313"
                                 z3="2.432425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.666168"
                                 y3="-0.462532"
                                 z3="2.047234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.473598"
                                 y3="-1.481379"
                                 z3="2.894138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.896031"
                                 y3="-1.247686"
                                 z3="-0.355805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.469954"
                                 y3="2.737016"
                                 z3="0.3011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.837974"
                                 y3="1.807053"
                                 z3="0.327281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.647386"
                                 y3="-3.029296"
                                 z3="-0.489914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.427127"
                                 y3="-1.726858"
                                 z3="-0.127191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,14,16,13,8,5,12,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1OOCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s1s2;s11;s12;s12;s3s13;s14;s4s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9595616 0.1787762 0.1620901</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= 9591 NPrTT= 48616 LenC2= 8251 LenP2D= 26546.</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= 206 RedAO= T EigKep= 4.98D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35.</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">-805.683976946530</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.656575441128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027401505402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.911274538243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254699097116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.789997471656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121277066587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.032303058365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242305586710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.067065396606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034762338241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068288409490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001223012884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068508610098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220200608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068533246653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024636555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068535685795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002439142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745451569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209765774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745375959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000075610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745624318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745729932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745747785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745749469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745749471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.068745749475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-806.068745749</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">8.021400813712e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.229409416659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.447670189512e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   402653184 MDV=   175201260</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201260 LenY=   175158383</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652624 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=231748275.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 4.43D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.55D+02 3.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 5.40D-01 8.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 4.91D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 7.48D-08 2.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 4.60D-12 2.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 8.00D-16 2.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 492 with 108 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 161.87 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">226.895 10.278 160.511 -6.487 5.844 98.216</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.157 41.034 334.060 -10.237 22.126 151.023</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">PT1949.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T02:55:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.81842 -18.80117 -18.79985 -18.75167 -10.02267 -9.98333 -9.98176 -9.94792 -9.92734 -9.92543 -9.91582 -9.91546 -9.90714 -9.89767 -9.89199 -9.88672 -9.88325 -1.00089 -0.99918 -0.97385 -0.92159 -0.79191 -0.74497 -0.70423 -0.69116 -0.67399 -0.65827 -0.60321 -0.59506 -0.57213 -0.55925 -0.52172 -0.50945 -0.49044 -0.48262 -0.45900 -0.44183 -0.43880 -0.41396 -0.40312 -0.40066 -0.39191 -0.38862 -0.37517 -0.36830 -0.36100 -0.35889 -0.34690 -0.34558 -0.33691 -0.32542 -0.32467 -0.31269 -0.31118 -0.30820 -0.30381 -0.29142 -0.28005 -0.27744 -0.27405 -0.25056 -0.22796 -0.22300 -0.20082</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.07920 -0.04174 0.00210 0.01349 0.04993 0.06130 0.07253 0.08716 0.08958 0.10232 0.10817 0.12171 0.12923 0.13839 0.14039 0.14343 0.14761 0.15350 0.15608 0.15959 0.16398 0.16776 0.17322 0.17527 0.17724 0.18841 0.19730 0.20594 0.21461 0.22026 0.22385 0.23541 0.24103 0.24505 0.25660 0.26186 0.27001 0.27356 0.28459 0.29194 0.30215 0.31092 0.31547 0.32247 0.32522 0.33100 0.33530 0.34247 0.35231 0.35932 0.36653 0.37384 0.37650 0.38868 0.39064 0.39775 0.40624 0.41367 0.41786 0.42642 0.43404 0.44959 0.46050 0.47914 0.48854 0.49393 0.50016 0.50261 0.52278 0.52786 0.53032 0.55131 0.55263 0.57074 0.61469 0.62741 0.63998 0.64169 0.67774 0.69949 0.70702 0.71561 0.73389 0.75549 0.79852 0.81391 0.84606 0.85489 0.87081 0.87713 0.89778 0.90489 0.92685 0.93842 0.94313 0.96272 0.97020 0.99040 1.00348 1.03089 1.04620 1.04713 1.06489 1.07802 1.08404 1.09701 1.10215 1.11060 1.12143 1.14573 1.15477 1.16554 1.18800 1.19963 1.21744 1.28810 1.32595 1.33310 1.36533 1.42384 1.44566 1.67484 1.68995 1.73832 1.78744 22.25210 22.47260 22.47562 22.55618 22.57557 22.58550 22.58891 22.64424 22.65529 22.66247 22.67513 22.69426 22.76972 41.48939 41.51414 41.52579 41.56660</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.303307 -0.258289 -0.492449 -0.418696 -0.018954 -0.394870 -0.398738 -0.311205 -0.710376 -0.717754 0.190443 0.270300 -0.475961 -0.354809 0.194994 -0.311316 0.153046 0.203324 0.197880 0.206014 0.206321 0.214900 0.228131 0.228018 0.211672 0.222406 0.218192 0.222179 0.220378 0.217187 0.265158 0.272322 0.258242 0.377132 0.388483</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">-0.303307 -0.258289 -0.115317 -0.030213 0.184371 0.009023 0.022482 0.144944 -0.058106 -0.058009 0.190443 0.270300 -0.210803 -0.082486 0.194994 -0.053074 0.153046</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">7.96195817e-01 -1.57042470e+00 -2.78728004e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26895370e+02 1.02783024e+01 1.60510966e+02 -6.48656537e+00 5.84442199e+00 9.82163060e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-21.9319 -10.1836 -2.1347 -0.0007 -0.0004 0.0004 6.3088 22.6854 47.6724</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">-12.8762 21.9796 47.5897 58.5683 77.5176 94.1549 120.3128 150.8273 164.2572 210.6975 216.4781 224.5834 244.9289 250.1594 280.8039 281.5999 286.3655 304.8181 333.0121 362.7138 419.6416 438.0268 466.0368 508.2850 516.6757 530.8947 560.8652 568.5698 629.9640 701.5421 730.2189 739.2008 760.4076 764.0476 778.9326 818.5625 838.9912 877.1517 884.8710 910.5788 931.3409 956.3478 971.6984 994.9261 1009.5012 1029.2280 1050.6029 1060.2396 1074.7546 1125.5635 1127.6242 1152.0906 1172.3550 1172.6957 1190.2399 1205.9940 1240.7461 1249.2515 1276.2916 1278.1346 1286.4452 1329.6625 1335.6740 1351.5228 1356.2108 1375.4368 1387.8882 1391.3734 1415.0661 1441.3165 1463.3341 1468.5489 1477.1556 1480.7057 1484.7433 1487.8685 1492.8407 1515.0853 1598.8212 1619.4633 1622.6911 2962.9172 2969.8716 2975.8581 2980.5512 2992.3297 3001.2114 3017.3642 3034.4092 3063.0438 3070.4499 3073.8713 3074.1891 3076.5127 3151.1133 3160.9684 3180.8392 3513.6980 3624.3514</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.4711 4.0637 4.6931 5.7937 2.6214 4.5440 2.1173 3.5838 3.0480 1.6175 3.9686 1.9209 1.8302 2.5122 4.3945 2.6332 1.1653 2.5378 5.4947 6.5586 5.1045 3.0949 2.4730 3.2575 1.1028 2.9910 4.9965 6.0054 6.7957 5.5661 2.4139 3.7830 3.4089 1.4174 2.8189 1.6789 1.4179 1.5298 3.9385 2.0204 4.0682 1.7349 1.3486 1.9957 1.3671 1.7617 2.9988 2.6203 2.3439 1.8907 1.2436 1.9137 2.0757 1.4141 1.8666 1.1534 2.7888 1.2941 1.1290 1.6744 1.3707 1.4916 1.8667 1.5293 1.3949 1.5696 1.2202 1.2179 3.6455 5.8595 1.0666 1.0626 1.0516 1.0771 1.0456 1.0508 1.0686 3.4251 7.9107 7.2499 9.1815 1.0783 1.0606 1.0369 1.0364 1.0637 1.0574 1.1003 1.1003 1.1063 1.1000 1.0991 1.0997 1.1001 1.0920 1.0887 1.0972 1.0648 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0003 0.0012 0.0063 0.0117 0.0093 0.0237 0.0181 0.0480 0.0485 0.0423 0.1096 0.0571 0.0647 0.0926 0.2042 0.1230 0.0563 0.1389 0.3590 0.5084 0.5296 0.3499 0.3165 0.4959 0.1735 0.4967 0.9261 1.1438 1.5890 1.6140 0.7584 1.2179 1.1613 0.4875 1.0077 0.6628 0.5880 0.6935 1.8170 0.9870 2.0791 0.9349 0.7502 1.1639 0.8208 1.0995 1.9502 1.7355 1.5952 1.4113 0.9316 1.4966 1.6809 1.1458 1.5580 0.9884 2.5295 1.1899 1.0836 1.6116 1.3365 1.5538 1.9622 1.6459 1.5117 1.7495 1.3848 1.3891 4.3009 7.1718 1.3457 1.3502 1.3519 1.3914 1.3581 1.3706 1.4030 4.6323 11.9142 11.2027 14.2441 5.5774 5.5116 5.4102 5.4248 5.6116 5.6116 5.9022 5.9691 6.1153 6.1099 6.1186 6.1233 6.1348 6.3886 6.4090 6.5405 7.7452 8.2553</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">1.1075 0.1165 0.3561 0.2437 0.0447 0.0236 0.1541 0.2100 1.5448 1.6304 0.0130 2.4412 2.0246 2.7326 5.8542 5.7082 175.6826 3.0624 3.0275 3.3103 17.4802 7.5027 2.2745 4.7929 141.9457 2.3404 1.4758 25.5633 7.9765 13.0862 5.0131 20.7542 17.7857 24.2686 8.6293 18.5696 19.1892 31.8906 2.7841 10.1422 57.1812 1.6074 0.5105 27.4863 4.6806 60.9784 182.9645 37.3736 199.1567 0.3042 37.5635 3.0266 4.9786 61.6249 633.2766 1.7084 56.9115 0.8989 26.3171 189.3960 72.3831 0.3993 2.7383 3.6278 2.4495 5.2673 15.1238 16.3386 15.3171 22.2460 1.1288 4.3942 8.1737 35.0126 1.8596 11.7491 5.3259 98.2873 201.9622 80.8930 72.0469 14.8577 28.5743 28.0541 28.4617 36.7739 23.9494 27.4218 21.7659 24.2055 64.4039 98.3983 32.6725 39.8291 4.1488 0.3844 5.4056 113.3787 50.3355</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">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 1 1</array>
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</module>
