<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221931</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.99105"
                        y3="-0.81479"
                        z3="0.02368"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33452"
                        y3="1.1645"
                        z3="1.04918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.86756"
                        y3="0.19985"
                        z3="-0.07933"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.30163"
                        y3="-1.2245"
                        z3="2.14053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12688"
                        y3="0.37801"
                        z3="-0.0692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1848"
                        y3="-0.06677"
                        z3="-0.66799"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91066"
                        y3="1.32159"
                        z3="-0.98546"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.39067"
                        y3="0.32632"
                        z3="-0.06221"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22433"
                        y3="-0.8722"
                        z3="-1.81318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62598"
                        y3="-0.06487"
                        z3="-0.62442"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44832"
                        y3="-1.27975"
                        z3="-2.35186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.65084"
                        y3="-0.87287"
                        z3="-1.77246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.86845"
                        y3="2.19433"
                        z3="-0.23051"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.97911"
                        y3="-1.54166"
                        z3="1.18875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.07284"
                        y3="2.52812"
                        z3="-0.68929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.45785"
                        y3="0.43899"
                        z3="2.3093"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.90543"
                        y3="-2.69902"
                        z3="1.04993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.11042"
                        y3="1.57447"
                        z3="0.32492"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.98627"
                        y3="0.79067"
                        z3="0.96035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.20055"
                        y3="1.96783"
                        z3="-1.54916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.43968"
                        y3="0.7189"
                        z3="-1.75667"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.71205"
                        y3="-1.19215"
                        z3="-2.27054"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.46562"
                        y3="-1.91535"
                        z3="-3.2369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.61211"
                        y3="-1.17406"
                        z3="-2.18671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.49995"
                        y3="2.56119"
                        z3="0.73037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.75109"
                        y3="3.1738"
                        z3="-0.15064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.47743"
                        y3="2.18597"
                        z3="-1.63017"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.41853"
                        y3="-0.08077"
                        z3="2.34926"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.61611"
                        y3="-0.26091"
                        z3="2.41766"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.39863"
                        y3="1.24539"
                        z3="3.04623"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.35024"
                        y3="-3.64915"
                        z3="1.10067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.45792"
                        y3="-2.68368"
                        z3="0.09689"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.64219"
                        y3="-2.70889"
                        z3="1.86867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.08409"
                        y3="1.4951"
                        z3="0.82046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3337"
                        y3="1.92931"
                        z3="1.01267"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.16463"
                        y3="2.20331"
                        z3="-0.56752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C14H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1473999999999</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/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-9883.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=000221931.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221931</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 12 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="36">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 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="36">0 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="36">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 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="36">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 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 14 8 16 10 18 14 6 7 19 8 9 13 20 21 10 11 22 12 12 23 24 15 25 17 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4759 1.3733 1.3932 1.4593 1.3816 1.4533 1.2106 1.5089 1.5311 1.118 1.4056 1.4006 1.4997 1.1134 1.1126 1.4125 1.398 1.0901 1.4041 1.3955 1.0898 1.0892 1.3313 1.0925 1.4889 1.0803 1.0798 1.093 1.1001 1.094 1.1016 1.1017 1.1015 1.0954 1.0964 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">5 8 10 1 1 1 6 6 7 5 5 8 5 5 5 13 13 20 2 2 6 6 6 11 3 3 8 9 9 12 10 10 11 7 7 15 1 1 4 13 13 26 2 2 2 28 28 29 14 14 14 31 31 32 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 16 18 6 7 19 7 19 19 8 9 9 13 20 21 20 21 21 6 10 10 11 22 22 8 12 12 12 23 23 11 24 24 15 25 25 4 17 17 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.4294 112.7275 116.1786 107.2017 103.6507 108.3002 112.9028 111.4004 112.8297 119.4924 121.2315 119.2748 112.6024 109.5238 108.9284 108.931 111.132 105.4698 118.5222 121.2924 120.0868 120.4909 119.1811 120.3199 125.1591 114.6415 120.0205 120.6291 119.793 119.5763 119.4733 119.0602 121.4651 123.3809 115.0074 121.6019 122.2242 109.0824 128.6919 123.0926 124.0403 112.8669 110.0156 109.6766 102.1593 111.4929 111.9299 111.1743 110.646 112.4468 110.7205 107.7333 107.1661 107.9203 101.8787 111.2363 108.9857 111.6766 111.5275 111.1659</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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">14 14 14 5 5 16 16 8 8 8 18 18 10 10 10 1 1 7 7 19 19 1 1 1 6 6 6 19 19 19 5 5 9 9 5 5 8 8 5 5 20 20 21 21 2 2 6 6 6 6 22 22 3 3 8 8 9 9 23 23 7 7 25 25 1 1 1 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">5 5 5 14 14 8 8 16 16 16 10 10 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 7 19 4 17 6 10 28 29 30 8 12 34 35 36 8 9 8 9 8 9 13 20 21 13 20 21 13 20 21 2 10 2 10 11 22 11 22 15 25 15 25 15 25 3 12 3 12 12 23 12 23 11 24 11 24 10 24 10 24 26 27 26 27 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">92.2035 -148.165 -28.1081 1.109 -179.293 98.5981 -85.0091 60.6635 -62.319 179.6819 -49.079 135.8074 173.5237 54.4004 -68.5121 -131.9332 47.6637 114.552 -65.8511 -13.6151 165.9818 88.3389 -150.2969 -35.4132 -156.0043 -34.6401 80.2436 -28.5862 92.7781 -152.3382 -2.5419 -178.9795 177.8533 1.4156 -179.7421 -0.7739 -0.1444 178.8238 -142.5963 38.5271 95.7025 -83.174 -20.075 161.0485 7.3388 -177.7914 -176.3241 -1.4543 -1.1119 179.3335 179.9317 0.3771 175.5935 -3.9665 0.2067 -179.3533 1.0726 -179.3783 -179.3718 0.1773 -178.6961 1.4296 0.1085 -179.7658 115.7854 -4.7344 -125.546 -64.6503 174.8298 54.0183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">176</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9507 LenP2D= 30787.</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= 216 RedAO= T EigKep= 4.46D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 33 out of a maximum of 176</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="102">0.00030 0.00176 0.00306 0.00478 0.00699 0.00878 0.00937 0.01308 0.01457 0.01697 0.01854 0.02076 0.02081 0.02109 0.02129 0.02134 0.02166 0.02773 0.02987 0.03016 0.03063 0.03664 0.04095 0.04569 0.04801 0.05491 0.06025 0.06224 0.07211 0.08679 0.09381 0.10025 0.10274 0.10661 0.10946 0.12619 0.14260 0.15476 0.15856 0.15963 0.15981 0.15993 0.15999 0.16003 0.16007 0.16031 0.16116 0.16174 0.16303 0.16593 0.17084 0.18197 0.18330 0.21640 0.21957 0.22121 0.23264 0.23513 0.23951 0.24666 0.25050 0.25684 0.25924 0.26313 0.29584 0.30334 0.30865 0.31771 0.32091 0.32193 0.32354 0.32857 0.32907 0.33492 0.33503 0.33801 0.34091 0.34210 0.34293 0.34359 0.34446 0.34544 0.34608 0.34802 0.34853 0.34916 0.35872 0.36007 0.37120 0.39033 0.39661 0.42514 0.43486 0.44795 0.45366 0.46050 0.46253 0.49740 0.52921 0.53699 0.58933 0.88520</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.08590844D-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">0.00074728 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 R36 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">2.84801 2.63756 2.67485 2.81971 2.66998 2.80023 2.36825 2.87199 2.91782 2.08589 2.68046 2.67835 2.86084 2.09640 2.08943 2.69424 2.66600 2.06995 2.66564 2.67016 2.06963 2.06862 2.56153 2.08251 2.85975 2.07094 2.07332 2.08764 2.08502 2.08045 2.08898 2.08190 2.07857 2.07987 2.08631 2.09163 2.03952 1.98676 2.01563 1.91130 1.84009 1.88994 1.98140 1.90629 1.93193 2.08969 2.11141 2.08207 1.97383 1.85728 1.91377 1.91458 1.93165 1.86840 2.07866 2.10856 2.09542 2.10408 2.07855 2.09996 2.12995 2.05836 2.09336 2.09651 2.09716 2.08949 2.09428 2.06408 2.12482 2.18503 2.01800 2.08004 2.15717 1.92736 2.19860 2.12272 2.12154 2.03893 1.92394 1.90419 1.83557 1.94048 1.92801 1.92881 1.90873 1.93182 1.91541 1.87980 1.89757 1.92978 1.83709 1.93731 1.91931 1.93224 1.91728 1.91919 1.44640 -2.69899 -0.63069 0.03097 -3.09920 1.92560 -1.25139 1.01196 -1.12355 3.09032 -1.09030 2.11067 3.09315 1.00184 -1.12584 -2.27961 0.85637 1.95242 -1.19477 -0.21266 2.92333 1.15506 -3.02496 -1.00990 -3.03602 -0.93285 1.08220 -0.88493 1.21824 -3.04989 -0.02210 -3.12856 3.12501 0.01854 -3.12327 -0.01875 0.01274 3.11726 -2.20260 0.95598 2.01037 -1.11425 -0.04746 3.11112 0.06069 -3.14144 -3.11664 -0.03558 -0.02718 3.12284 -3.13125 0.01877 3.10475 -0.04127 0.02123 -3.12478 0.00999 -3.12702 -3.14000 0.00618 -3.11955 0.02461 0.00451 -3.13452 1.37437 -0.69393 -2.82865 -1.75546 2.45942 0.32470</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00010 -0.00003 -0.00006 -0.00005 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 -0.00006 -0.00003 -0.00003 0.00005 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00008 0.00007 0.00001 0.00009 -0.00018 0.00009 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00010 0.00032 0.00029 0.00030 -0.00032 -0.00031 -0.00030 0.00016 0.00014 0.00010 0.00008 0.00010 0.00023 0.00019 0.00027 0.00023 0.00016 0.00012 0.00004 0.00005 0.00006 -0.00002 -0.00001 -0.00001 0.00008 0.00009 0.00009 -0.00003 -0.00005 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00000 -0.00016 -0.00015 -0.00018 -0.00017 -0.00017 -0.00017 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00192 0.00183 0.00166 0.00215 0.00206 0.00189</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">0.00007 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00004 0.00009 -0.00003 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00006 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00006 -0.00006 0.00004 0.00002 -0.00009 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00027 -0.00028 -0.00026 0.00008 0.00001 0.00032 0.00020 -0.00023 -0.00021 -0.00023 -0.00023 -0.00027 -0.00007 -0.00005 -0.00006 0.00032 0.00021 0.00031 0.00021 0.00030 0.00020 0.00003 0.00001 -0.00005 0.00005 0.00002 -0.00003 0.00004 0.00001 -0.00004 -0.00016 -0.00003 -0.00005 0.00007 0.00009 0.00006 -0.00002 -0.00004 -0.00041 -0.00035 -0.00037 -0.00032 -0.00026 -0.00021 0.00001 0.00005 -0.00012 -0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00007 0.00005 0.00003 0.00002 0.00002 0.00004 0.00001 0.00003 0.00007 0.00008 0.00001 0.00002 0.00038 0.00027 0.00038 0.00031 0.00020 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00016 -0.00006 -0.00008 -0.00006 0.00003 -0.00002 0.00001 -0.00002 -0.00007 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00015 -0.00004 -0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00005 -0.00002 0.00008 -0.00003 -0.00002 -0.00007 -0.00005 0.00009 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00010 -0.00012 0.00002 0.00001 -0.00003 0.00006 -0.00005 0.00001 -0.00003 -0.00002 0.00002 -0.00005 0.00012 -0.00005 0.00013 -0.00016 0.00001 0.00003 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00026 -0.00026 -0.00022 0.00018 0.00033 0.00061 0.00050 -0.00055 -0.00052 -0.00053 -0.00007 -0.00012 0.00003 0.00004 0.00005 0.00054 0.00040 0.00058 0.00044 0.00047 0.00032 0.00008 0.00006 0.00001 0.00003 0.00001 -0.00004 0.00012 0.00010 0.00005 -0.00019 -0.00008 -0.00005 0.00006 0.00014 0.00010 0.00000 -0.00004 -0.00056 -0.00050 -0.00055 -0.00049 -0.00044 -0.00038 -0.00002 0.00002 -0.00014 -0.00009 -0.00003 -0.00004 0.00001 0.00000 0.00010 0.00007 0.00006 0.00003 0.00000 0.00004 0.00001 0.00004 0.00007 0.00006 0.00001 0.00000 0.00230 0.00210 0.00205 0.00246 0.00226 0.00221</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">2.84817 2.63750 2.67477 2.81965 2.67001 2.80021 2.36826 2.87197 2.91775 2.08589 2.68051 2.67833 2.86085 2.09642 2.08944 2.69422 2.66601 2.06995 2.66565 2.67014 2.06963 2.06862 2.56152 2.08250 2.85977 2.07094 2.07332 2.08764 2.08501 2.08044 2.08898 2.08187 2.07860 2.07987 2.08632 2.09162 2.03952 1.98690 2.01558 1.91126 1.84006 1.88989 1.98145 1.90630 1.93199 2.08968 2.11140 2.08209 1.97388 1.85726 1.91385 1.91455 1.93163 1.86834 2.07861 2.10865 2.09538 2.10409 2.07856 2.09993 2.12996 2.05833 2.09337 2.09649 2.09716 2.08951 2.09430 2.06405 2.12483 2.18499 2.01801 2.08006 2.15718 1.92746 2.19848 2.12274 2.12154 2.03890 1.92400 1.90414 1.83558 1.94045 1.92799 1.92883 1.90867 1.93194 1.91536 1.87993 1.89741 1.92978 1.83712 1.93734 1.91932 1.93220 1.91728 1.91916 1.44614 -2.69925 -0.63092 0.03114 -3.09887 1.92621 -1.25089 1.01141 -1.12407 3.08980 -1.09037 2.11055 3.09317 1.00188 -1.12579 -2.27907 0.85677 1.95301 -1.19434 -0.21219 2.92365 1.15514 -3.02490 -1.00989 -3.03599 -0.93284 1.08216 -0.88481 1.21834 -3.04984 -0.02229 -3.12864 3.12496 0.01860 -3.12313 -0.01865 0.01274 3.11722 -2.20316 0.95548 2.00982 -1.11474 -0.04789 3.11074 0.06066 -3.14141 -3.11678 -0.03567 -0.02722 3.12280 -3.13124 0.01878 3.10485 -0.04120 0.02129 -3.12476 0.00999 -3.12699 -3.13999 0.00622 -3.11948 0.02466 0.00452 -3.13452 1.37668 -0.69182 -2.82661 -1.75300 2.46169 0.32690</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">0.000029 0.000006 0.003955 0.000747</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.503613e-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="36">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 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 14 8 16 10 18 14 6 7 19 8 9 13 20 21 10 11 22 12 12 23 24 15 25 17 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5071 1.3957 1.4155 1.4921 1.4129 1.4818 1.2532 1.5198 1.544 1.1038 1.4184 1.4173 1.5139 1.1094 1.1057 1.4257 1.4108 1.0954 1.4106 1.413 1.0952 1.0947 1.3555 1.102 1.5133 1.0959 1.0972 1.1047 1.1033 1.1009 1.1054 1.1017 1.0999 1.1006 1.104 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">5 8 10 1 1 1 6 6 7 5 5 8 5 5 5 13 13 20 2 2 6 6 6 11 3 3 8 9 9 12 10 10 11 7 7 15 1 1 4 13 13 26 2 2 2 28 28 29 14 14 14 31 31 32 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 16 18 6 7 19 7 19 19 8 9 9 13 20 21 20 21 21 6 10 10 11 22 22 8 12 12 12 23 23 11 24 24 15 25 25 4 17 17 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.8559 113.8328 115.4868 109.5096 105.4293 108.2853 113.5261 109.2225 110.6912 119.7301 120.9751 119.294 113.0921 106.414 109.651 109.6973 110.6754 107.0516 119.0986 120.8116 120.0587 120.5549 119.0919 120.3188 122.0372 117.9351 119.9404 120.1211 120.1583 119.7189 119.9934 118.2629 121.7432 125.193 115.6227 119.1774 123.5965 110.4293 125.9706 121.623 121.555 116.8218 110.2338 109.1019 105.1702 111.1813 110.4666 110.5125 109.362 110.6851 109.745 107.7046 108.7228 110.568 105.2576 110.9998 109.9683 110.709 109.8521 109.9615</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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">14 14 14 5 5 16 16 8 8 8 18 18 10 10 10 1 1 7 7 19 19 1 1 1 6 6 6 19 19 19 5 5 9 9 5 5 8 8 5 5 20 20 21 21 2 2 6 6 6 6 22 22 3 3 8 8 9 9 23 23 7 7 25 25 1 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 14 14 8 8 16 16 16 10 10 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 7 19 4 17 6 10 28 29 30 8 12 34 35 36 8 9 8 9 8 9 13 20 21 13 20 21 13 20 21 2 10 2 10 11 22 11 22 15 25 15 25 15 25 3 12 3 12 12 23 12 23 11 24 11 24 10 24 10 24 26 27 26 27 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">82.8725 -154.6409 -36.1361 1.7742 -177.5711 110.3287 -71.6994 57.981 -64.3748 177.0626 -62.4693 120.9324 177.2243 57.401 -64.5058 -130.6121 49.0666 111.8657 -68.4556 -12.1842 167.4945 66.18 -173.3172 -57.8631 -173.9512 -53.4485 62.0057 -50.7025 69.8002 -174.7456 -1.266 -179.2536 179.0498 1.0623 -178.95 -1.0742 0.7301 178.6059 -126.1994 54.7735 115.1855 -63.8416 -2.719 178.2539 3.4772 -179.9911 -178.5703 -2.0386 -1.5576 178.9253 -179.4073 1.0756 177.889 -2.3645 1.2166 -179.0368 0.5723 -179.1652 -179.9085 0.354 -178.737 1.4098 0.2583 -179.5949 78.7458 -39.7591 -162.0699 -100.5805 140.9146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.991054"
                                 y3="-0.814789"
                                 z3="0.02368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.334521"
                                 y3="1.164503"
                                 z3="1.04918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.867561"
                                 y3="0.199853"
                                 z3="-0.079333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.301631"
                                 y3="-1.224504"
                                 z3="2.140535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.126884"
                                 y3="0.378012"
                                 z3="-0.069196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.184803"
                                 y3="-0.066765"
                                 z3="-0.667994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.910661"
                                 y3="1.321591"
                                 z3="-0.985457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.390673"
                                 y3="0.326319"
                                 z3="-0.062208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.224331"
                                 y3="-0.872197"
                                 z3="-1.813182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.625975"
                                 y3="-0.06487"
                                 z3="-0.624416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.448319"
                                 y3="-1.279753"
                                 z3="-2.351864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.650841"
                                 y3="-0.872865"
                                 z3="-1.772461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.868454"
                                 y3="2.194334"
                                 z3="-0.230508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.979109"
                                 y3="-1.541656"
                                 z3="1.188748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.072837"
                                 y3="2.528122"
                                 z3="-0.68929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.457852"
                                 y3="0.438992"
                                 z3="2.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.905429"
                                 y3="-2.699021"
                                 z3="1.049934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.110419"
                                 y3="1.574473"
                                 z3="0.324922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.986265"
                                 y3="0.79067"
                                 z3="0.960346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.200549"
                                 y3="1.967828"
                                 z3="-1.549155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.439681"
                                 y3="0.7189"
                                 z3="-1.756672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.712046"
                                 y3="-1.192147"
                                 z3="-2.270535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.465623"
                                 y3="-1.915349"
                                 z3="-3.236903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.612107"
                                 y3="-1.174057"
                                 z3="-2.18671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.499954"
                                 y3="2.561185"
                                 z3="0.730367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.751094"
                                 y3="3.1738"
                                 z3="-0.150639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.477425"
                                 y3="2.185972"
                                 z3="-1.630173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.41853"
                                 y3="-0.080767"
                                 z3="2.349259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.616113"
                                 y3="-0.26091"
                                 z3="2.417657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.398632"
                                 y3="1.245392"
                                 z3="3.046227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.350241"
                                 y3="-3.649151"
                                 z3="1.100668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.457924"
                                 y3="-2.683679"
                                 z3="0.096891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.642185"
                                 y3="-2.708888"
                                 z3="1.868669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.084091"
                                 y3="1.495099"
                                 z3="0.820459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.333702"
                                 y3="1.929314"
                                 z3="1.012671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.164629"
                                 y3="2.203308"
                                 z3="-0.567519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.003585 0.000000 5.946720 2.936049 0.000000 2.263680 3.721251 5.803202 0.000000 1.475869 2.815643 4.997632 2.735234 0.000000 2.402562 2.405527 3.739026 3.381964 1.508943 0.000000 2.364094 3.833488 5.955435 4.077419 1.531072 2.533631 0.000000 3.570095 1.393158 2.480174 3.808626 2.518097 1.405565 3.569560 0.000000 2.878418 3.684262 4.174763 4.252594 2.535802 1.400621 3.171124 2.421302 0.000000 4.722220 2.445431 1.381568 4.941234 3.819472 2.441562 4.757488 1.412472 2.798720 0.000000 4.205792 4.189802 3.634056 5.267535 3.819742 2.429657 4.462825 2.797376 1.398008 2.418035 0.000000 4.977618 3.720917 2.344742 5.572901 4.328627 2.819750 5.122725 2.439474 2.426852 1.404095 1.395466 0.000000 3.144720 4.512555 7.026714 4.445811 2.521530 3.824440 1.499665 4.653812 4.633982 5.953815 5.933293 6.499842 0.000000 1.373267 4.280528 6.230926 1.210562 2.448231 3.210188 3.595836 4.050883 3.783505 5.164810 4.934753 5.536468 4.094245 0.000000 4.002150 5.841340 8.297156 5.456161 3.699477 4.986120 2.493679 5.923775 5.593832 7.183446 6.909937 7.612346 1.331328 4.947102 0.000000 4.323306 1.459274 3.401390 3.226522 3.513093 3.277304 4.793880 2.375133 4.498405 3.197668 4.967960 4.450277 5.314958 4.122051 6.629067 0.000000 2.332297 5.736200 7.453329 2.436345 3.726098 4.407900 4.614943 5.370850 4.618454 6.351270 5.704531 6.494066 5.058243 1.488903 5.631231 5.520086 0.000000 6.559519 2.897971 1.453266 6.357752 5.386668 4.369211 6.167207 3.017412 5.065507 2.406712 4.732712 3.538198 7.028328 6.894839 8.300828 3.501883 8.246849 0.000000 2.112923 2.352380 4.998962 2.356529 1.118042 2.181304 2.218679 2.628892 3.452988 4.036297 4.602672 4.843978 2.632687 2.545123 3.907296 2.813727 3.983611 5.195604 0.000000 3.292668 3.717964 5.565236 4.880063 2.173297 2.614424 1.113390 3.408811 3.188375 4.430495 4.267039 4.790888 2.138233 4.518711 3.050137 4.928703 5.607259 5.645642 2.780146 0.000000 2.392305 4.723978 6.547074 4.501133 2.164998 2.947949 1.112597 4.206773 3.103505 5.249492 4.411962 5.333608 2.165624 3.741355 2.660787 5.639259 4.447037 6.925955 3.082167 1.771534 0.000000 2.653617 4.556615 5.264203 4.450415 2.735577 2.153825 3.067080 3.406446 1.090111 3.888810 2.163670 3.414532 4.503339 3.700573 5.256962 5.323905 4.255245 6.135695 3.800704 3.277875 2.626952 0.000000 4.877627 5.279506 4.495958 6.087019 4.692011 3.414243 5.190962 3.887079 2.157766 3.405257 1.089759 2.153162 6.686713 5.620695 7.543826 6.025226 6.172294 5.644502 5.563380 5.003602 4.937788 2.489805 0.000000 6.034096 4.596438 2.528621 6.547703 5.417640 3.908837 6.178368 3.420439 3.421647 2.154882 2.172654 1.089197 7.561115 6.541448 8.660644 5.239928 7.435029 3.756465 5.908396 5.782696 6.355498 4.325003 2.501962 0.000000 3.486486 4.093356 6.839353 4.213786 2.700160 4.008672 2.197251 4.556290 5.067493 5.916650 6.312037 6.677390 1.092544 4.161093 2.119075 4.760353 5.285480 6.695896 2.340698 2.690120 3.095644 5.127332 7.176656 7.734252 0.000000 4.853561 6.520088 9.117602 6.040973 4.577987 5.927225 3.492228 6.770323 6.624877 8.070601 7.944322 8.590369 2.123692 5.631464 1.080314 7.216750 6.271992 9.017229 4.592116 4.002073 3.734770 6.314219 8.606511 9.643266 2.493812 0.000000 4.233419 6.480822 8.717142 5.994602 4.114790 5.266591 2.784078 6.352275 5.611809 7.519051 6.902647 7.758151 2.132585 5.299350 1.079824 7.334773 5.789413 8.828782 4.565726 3.285128 2.514101 5.099003 7.397448 8.777247 3.102149 1.799922 0.000000 5.039002 2.101423 2.841918 3.897602 4.316175 3.754137 5.641705 2.652806 4.771455 2.980944 4.947670 4.203566 6.307415 4.777050 7.627380 1.093000 6.073552 3.114522 3.779036 5.700185 6.410956 5.690182 5.956419 4.816111 5.813106 8.261066 8.278175 0.000000 3.582629 2.102532 4.125430 2.164036 3.103337 3.121692 4.524387 2.663552 4.292687 3.651326 4.947619 4.698052 5.018287 3.144154 6.278381 1.100058 4.496255 4.467476 2.407736 4.899299 5.265257 4.960882 5.952553 5.568663 4.530016 6.870247 6.950992 1.812688 0.000000 4.986994 1.999712 4.117996 3.769892 4.103223 4.121962 5.216484 3.241470 5.429275 4.086169 5.959716 5.410619 5.463104 4.756785 6.748071 1.094006 6.169969 3.855851 3.200844 5.328714 6.170711 6.218080 7.033669 6.175503 4.721598 7.194292 7.568451 1.812361 1.810078 0.000000 3.053281 6.062292 7.407314 2.838982 4.368435 4.731607 5.408643 5.581315 4.778118 6.370692 5.653590 6.401051 6.015554 2.141736 6.658077 5.716229 1.101615 8.344349 4.646733 6.316154 5.220370 4.481692 6.031700 7.244483 6.223167 7.340472 6.784620 6.085517 4.691897 6.464967 0.000000 2.376934 6.219557 7.874550 3.309875 3.851660 4.550027 4.428057 5.709141 4.526461 6.662753 5.660268 6.640070 4.924396 2.164085 5.306512 6.229822 1.101716 8.686983 4.350374 5.426023 4.006252 3.920360 5.995484 7.581499 5.369134 6.003634 5.266463 6.810362 5.277645 6.908134 1.779513 0.000000 3.117343 6.359428 8.285636 2.784870 4.428432 5.297293 5.233447 6.186310 5.646185 7.245422 6.765246 7.498732 5.389507 2.142556 5.844218 6.009466 1.101469 8.990729 4.486186 6.286078 5.132138 5.293319 7.265416 8.451423 5.511270 6.317698 6.074469 6.623462 4.942377 6.514047 1.772862 1.781512 0.000000 7.485193 3.771058 1.991791 7.065146 6.373035 5.353311 7.226202 3.973221 6.013104 3.250154 5.566172 4.272142 8.052107 7.697163 9.337870 4.059756 9.026391 1.095397 6.112693 6.733145 7.990697 7.097235 6.417683 4.281845 7.659138 10.024566 9.894720 3.453375 5.059391 4.312656 9.044950 9.536863 9.742697 0.000000 6.071345 2.140793 2.113886 5.718825 4.844977 4.089564 5.644926 2.738671 5.049960 2.675388 5.017258 4.009422 6.331072 6.348590 7.623127 2.724173 7.768502 1.096449 4.467814 5.208058 6.516618 6.073799 6.027440 4.465922 5.874564 8.262322 8.250103 2.581556 3.762493 2.889221 7.964560 8.261025 8.420727 1.813656 0.000000 6.881196 3.420869 2.083364 6.997389 5.619621 4.582831 6.153149 3.387220 5.151345 2.741409 4.763816 3.634045 7.041159 7.406399 8.244767 4.326146 8.754125 1.093080 5.555324 5.459322 6.872733 6.181532 5.601212 3.785981 6.799210 8.978071 8.707160 4.095541 5.251249 4.650538 8.915024 9.078954 9.539970 1.809269 1.806243 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5727564 0.2684073 0.2571877</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.96175 -9.95685 -9.95470 -9.93006 -9.92708 -9.91233 -9.90561 -9.90301 -9.90225 -9.90172 -9.89952 -9.89910 -9.88544 -1.02920 -0.97831 -0.95853 -0.94738 -0.78547 -0.74513 -0.70655 -0.68912 -0.68421 -0.65639 -0.62977 -0.61079 -0.58814 -0.55504 -0.53549 -0.50694 -0.49705 -0.47176 -0.45823 -0.44567 -0.44116 -0.42909 -0.42344 -0.41316 -0.41221 -0.40419 -0.39993 -0.39874 -0.38086 -0.37619 -0.37400 -0.36028 -0.35223 -0.34410 -0.34088 -0.33777 -0.32384 -0.31956 -0.30440 -0.29674 -0.29295 -0.28220 -0.26386 -0.25554 -0.23590 -0.22631 -0.21948 -0.21189 -0.19404</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.04046 -0.03541 -0.02864 -0.02095 0.04327 0.06881 0.07040 0.09067 0.10089 0.10586 0.11084 0.11523 0.11953 0.12768 0.13606 0.14096 0.14383 0.14554 0.15165 0.16186 0.16635 0.16836 0.17291 0.17499 0.18092 0.18378 0.18899 0.19972 0.20952 0.21185 0.21393 0.22236 0.22333 0.23610 0.24890 0.25120 0.25473 0.26321 0.26853 0.26968 0.27784 0.28766 0.29530 0.30142 0.30568 0.31051 0.31391 0.32634 0.33248 0.33703 0.34228 0.35065 0.36667 0.36983 0.38193 0.38400 0.39143 0.40717 0.40799 0.41445 0.41995 0.43119 0.43576 0.44045 0.44508 0.45832 0.48077 0.49480 0.50189 0.52010 0.52612 0.53413 0.54858 0.56044 0.58162 0.58761 0.61251 0.62041 0.62849 0.63827 0.64631 0.66326 0.67886 0.70409 0.73373 0.74479 0.77506 0.79963 0.82776 0.83699 0.85087 0.86550 0.87436 0.89006 0.90274 0.90889 0.91301 0.93088 0.93882 0.97162 0.97489 0.99035 0.99139 1.00767 1.03020 1.05721 1.07166 1.07964 1.09948 1.10957 1.11822 1.13445 1.14966 1.15315 1.16678 1.17393 1.19290 1.19749 1.20709 1.23060 1.26551 1.27235 1.29333 1.36274 1.38327 1.41955 1.48425 1.66689 1.73111 1.75528 1.78185 22.30351 22.38502 22.43594 22.53645 22.55678 22.56848 22.57808 22.61452 22.62554 22.67151 22.67823 22.71583 22.72088 22.81083 41.51817 41.53689 41.56389 41.58201</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
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                            dictRef="x:label"
                            size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9826 -0.1578 -0.6470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1870</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.5973 -101.8921 -104.3782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.4397 1.9897 4.1327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6919 0.3971 -2.0890 7.4397 1.9897 4.1327</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.8953 -42.3162 3.1972 -13.5298 6.0626 10.7445 6.5802 -6.9036 9.9265 9.0558</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3842.4764 -1394.9394 -1213.0889 87.7012 112.6813 49.1709 34.3720 131.9849 97.8019 -790.8276 -798.3143 -419.3037 13.4305 -7.8319 -18.2649</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 x3="-2.129453"
                                 y3="-0.655782"
                                 z3="0.019563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.347032"
                                 y3="1.107857"
                                 z3="1.178116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.855786"
                                 y3="0.116178"
                                 z3="0.110469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.210025"
                                 y3="-1.296257"
                                 z3="2.068674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.151936"
                                 y3="0.487713"
                                 z3="-0.07115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.164399"
                                 y3="-0.013866"
                                 z3="-0.641624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.842164"
                                 y3="1.549051"
                                 z3="-0.955016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.38156"
                                 y3="0.303328"
                                 z3="0.014028">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                                 y3="-0.80224"
                                 z3="-1.819024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.621657"
                                 y3="-0.150127"
                                 z3="-0.523781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.421024"
                                 y3="-1.281626"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.950965"
                                 z3="-1.684934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.07474"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.03258"
                                 y3="-1.480615"
                                 z3="1.141322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-4.305576"
                                 y3="2.197211"
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                           <atom elementType="C"
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                                 y3="0.371705"
                                 z3="2.430153">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a17"
                                 x3="-3.037116"
                                 y3="-2.609181"
                                 z3="1.055471">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.21659"
                                 y3="1.548637"
                                 z3="0.227388">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="-0.981274"
                                 y3="0.879014"
                                 z3="0.946761">
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                           </atom>
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                                 id="a20"
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                                 id="a21"
                                 x3="-2.089983"
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                                 z3="-1.938843">
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                                 x3="-0.74759"
                                 y3="-1.064532"
                                 z3="-2.309765">
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                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-1.904945"
                                 z3="-3.228963">
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                                 z3="-2.065029">
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                              </property>
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                                 x3="-2.925567"
                                 y3="2.58315"
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                              </property>
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                                 id="a26"
                                 x3="-5.154832"
                                 y3="2.663679"
                                 z3="-0.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.49937"
                                 y3="1.76997"
                                 z3="-1.868608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.694878"
                                 y3="-0.077318"
                                 z3="2.346762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.922285"
                                 y3="-0.399587"
                                 z3="2.616353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.671814"
                                 y3="1.132645"
                                 z3="3.225587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.654978"
                                 y3="-3.388701"
                                 z3="0.371133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.995214"
                                 y3="-2.247318"
                                 z3="0.64947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.182539"
                                 y3="-3.05375"
                                 z3="2.050993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.166405"
                                 y3="1.563647"
                                 z3="0.783259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.436924"
                                 y3="2.10989"
                                 z3="0.771441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.363258"
                                 y3="1.984867"
                                 z3="-0.779234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.066770 0.000000 6.035501 2.901232 0.000000 2.335468 3.620967 5.611772 0.000000 1.507100 2.861832 5.024769 2.786535 0.000000 2.472040 2.443019 3.769468 3.298376 1.519789 0.000000 2.427679 3.862107 5.971182 4.199771 1.544043 2.562658 0.000000 3.639661 1.415472 2.483168 3.673766 2.541624 1.418440 3.589326 0.000000 2.968034 3.735823 4.238046 4.163525 2.556514 1.417320 3.229377 2.447058 0.000000 4.808738 2.470556 1.412892 4.766154 3.853792 2.463853 4.795713 1.425728 2.826145 0.000000 4.302477 4.244049 3.718982 5.124294 3.853133 2.456035 4.532966 2.828675 1.410788 2.445214 0.000000 5.068458 3.754172 2.419380 5.384278 4.360325 2.840575 5.179272 2.455605 2.446950 1.410598 1.412985 0.000000 2.976761 4.780252 7.234367 4.582576 2.551380 3.908010 1.513893 4.833754 4.655274 6.145977 6.003367 6.639635 0.000000 1.395735 4.257149 6.187508 1.253222 2.473851 3.186999 3.689141 4.013675 3.766970 5.119051 4.899707 5.481918 4.044595 0.000000 3.698456 6.112398 8.480169 5.519300 3.676537 4.992480 2.548456 6.060026 5.490715 7.322649 6.855936 7.663616 1.355503 4.771352 0.000000 4.631093 1.492125 3.184544 3.364065 3.786914 3.450912 5.031342 2.436562 4.654335 3.141327 5.044873 4.424674 5.775905 4.352253 7.085414 0.000000 2.390131 5.749101 7.472128 2.467511 3.796569 4.457072 4.770835 5.393700 4.688314 6.368885 5.752317 6.513724 4.949217 1.513316 5.333304 5.754243 0.000000 6.721229 3.054920 1.481820 6.397805 5.480489 4.429092 6.173053 3.103823 5.087258 2.448237 4.728478 3.522424 7.335675 7.004553 8.617844 3.553337 8.401751 0.000000 2.129227 2.350936 4.967741 2.458215 1.103805 2.152387 2.192450 2.604685 3.444121 4.025262 4.600782 4.832148 2.752080 2.590550 4.014233 3.096451 4.050409 5.289961 0.000000 3.378569 3.580184 5.565921 4.850841 2.140752 2.716633 1.109367 3.405303 3.467963 4.513932 4.569850 5.004008 2.157474 4.549742 3.228990 4.931794 5.755619 5.536308 2.547793 0.000000 2.636886 4.639882 6.366989 4.756283 2.180559 2.833193 1.105679 4.063895 2.982366 5.078251 4.265746 5.160651 2.167118 4.024855 2.686978 5.823483 4.867406 6.682683 3.099851 1.781175 0.000000 2.739050 4.612161 5.333167 4.408886 2.753971 2.172168 3.140741 3.435743 1.095371 3.921441 2.179534 3.441360 4.441496 3.705985 5.035035 5.519639 4.353468 6.157019 3.799597 3.622492 2.581871 0.000000 4.982720 5.339221 4.592488 5.952997 4.732362 3.447910 5.277201 3.923831 2.177676 3.435493 1.095201 2.174932 6.729370 5.595726 7.438328 6.105129 6.234038 5.621739 5.570590 5.369432 4.815142 2.514026 0.000000 6.131553 4.624164 2.606765 6.343048 5.454589 3.934939 6.241957 3.436620 3.449722 2.156486 2.195984 1.094665 7.714148 6.484788 8.725698 5.162168 7.451480 3.705760 5.899546 6.011540 6.180311 4.361761 2.531931 0.000000 3.402054 4.546409 7.239376 4.460225 2.848856 4.250367 2.224685 4.919947 5.244025 6.302045 6.552950 7.003320 1.102015 4.185128 2.123278 5.404862 5.206372 7.231504 2.598130 2.598727 3.127406 5.200750 7.384218 8.077392 0.000000 4.507712 6.861151 9.375866 6.096260 4.565548 5.961551 3.544647 6.959826 6.538955 8.271430 7.916041 8.688191 2.143861 5.402965 1.095896 7.739671 5.857042 9.456086 4.724808 4.149054 3.779729 6.091488 8.515749 9.759361 2.467534 0.000000 3.881490 6.625808 8.744164 5.976933 4.010031 5.141818 2.818546 6.346707 5.353923 7.496956 6.676441 7.637517 2.144220 5.070605 1.097152 7.663552 5.464924 8.967171 4.593159 3.534351 2.499257 4.722804 7.112455 8.663905 3.112014 1.868097 0.000000 5.387453 2.141743 2.527084 4.100173 4.578596 3.916351 5.842222 2.703950 4.911625 2.872399 4.993174 4.125707 6.730730 5.076533 8.035627 1.104730 6.397930 3.074261 4.048292 5.684341 6.532217 5.874386 6.001092 4.666171 6.435241 8.745489 8.540434 0.000000 4.015229 2.126341 3.892415 2.377124 3.508899 3.367134 4.918744 2.734432 4.512461 3.579181 5.047673 4.662331 5.570821 3.474992 6.802656 1.103344 4.795364 4.511671 2.836529 5.064526 5.665769 5.243784 6.057885 5.467810 5.235790 7.429820 7.363165 1.821709 0.000000 5.284571 2.073218 3.937880 3.942462 4.388391 4.306055 5.477122 3.329583 5.600905 4.074980 6.061374 5.420491 6.005687 4.989571 7.327497 1.100926 6.394113 3.954507 3.506601 5.301615 6.389287 6.428158 7.137483 6.133245 5.446930 7.863716 8.027485 1.811906 1.811269 0.000000 2.805107 6.073412 7.398795 3.057426 4.181069 4.512657 5.176942 5.481992 4.428792 6.255566 5.323717 6.176592 5.593818 2.149735 5.956867 6.103285 1.105440 8.462648 4.620175 6.130864 5.088134 4.028288 5.648034 7.031903 5.986476 6.589549 5.918623 6.594644 5.174227 6.878343 0.000000 2.531962 6.330581 8.216741 3.267404 4.010477 4.894651 4.649991 5.984920 5.074183 7.039723 6.255951 7.147396 4.591750 2.163720 4.709534 6.506923 1.101696 9.056553 4.352720 5.719093 4.647318 4.550068 6.682824 8.122499 4.947647 5.146975 4.767965 7.235125 5.609326 7.083483 1.782261 0.000000 3.314506 6.212721 7.959403 2.641951 4.600957 5.262421 5.658486 6.020813 5.608951 6.982061 6.596499 7.226252 5.713493 2.150503 6.116034 5.967336 1.099933 8.902506 4.640208 6.608174 5.869003 5.376074 7.108502 8.126790 5.804563 6.512679 6.353392 6.594745 4.920751 6.516925 1.792328 1.809707 0.000000 7.664114 3.866687 2.065318 7.105646 6.465994 5.434971 7.220932 4.062657 6.088924 3.334834 5.639764 4.338774 8.333972 7.824393 9.637203 4.028094 9.207842 1.100621 6.187844 6.590379 7.763456 7.172828 6.484072 4.329811 8.156476 10.442990 10.025077 3.353469 5.022656 4.285195 9.266587 9.923538 9.624571 0.000000 6.260896 2.353105 2.141780 5.905827 4.939539 4.149279 5.582469 2.839342 5.069034 2.729457 5.017599 4.005775 6.601153 6.553168 7.916482 2.971187 8.016451 1.104029 4.589800 4.917567 6.236433 6.089412 6.010397 4.436280 6.380587 8.684238 8.370792 2.795737 4.003072 3.177019 8.216204 8.616078 8.492215 1.813733 0.000000 7.054531 3.701079 2.130986 7.066671 5.758490 4.652342 6.223189 3.513882 5.120138 2.767062 4.661240 3.525257 7.454483 7.523619 8.671983 4.478200 8.901514 1.106842 5.724158 5.476899 6.614775 6.145089 5.449702 3.606378 7.459462 9.551260 8.931913 4.099751 5.390355 4.899872 8.913709 9.477164 9.504573 1.806616 1.810613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5851508 0.2588850 0.2491219</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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9488 LenP2D= 30586.</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= 216 RedAO= T EigKep= 4.58D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36.</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">-843.702859395116</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.743297037885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040437642770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.931677754921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188380717036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.243808929130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.687868825791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.973381302498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.729572373367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.039116942451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065735639954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.040911924605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001794982154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.040994754038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082829432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041009180638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014426601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041112572444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103391806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041112638687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041113014146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041113185916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041113221498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041113223678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041113223758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.041113223785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-844.041113224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.409911347532e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.703317055886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.652535783352e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">-3.86580455e-01 -6.20951089e-02 -2.54555614e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 6 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">-0.013004394 -0.001138081 -0.013985869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001556959 0.011745049 -0.001658504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532972 -0.005496179 0.005609460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033883732 0.009538765 0.056549674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914559 0.002765614 0.001262244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384703 0.002910194 0.004724072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005440108 0.005915728 -0.010277099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000664141 0.001328856 -0.010296377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009522673 -0.003052573 -0.004907188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661323 -0.010021130 -0.007092252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000832278 -0.006455784 -0.009733395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517157 -0.002228227 -0.001429045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013242719 -0.007841983 0.001756813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027598430 -0.010085360 -0.040829417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021393760 0.009547151 -0.000660065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004510513 0.003895025 0.008272438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012987888 -0.015790496 -0.000013941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010199213 -0.000254249 0.008899674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000511723 -0.000735119 -0.010632692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841387 -0.001766609 0.003679859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002235454 0.002133879 0.003401681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002786184 -0.001455431 -0.001359820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076894 -0.002105290 -0.003409739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003497377 -0.000056597 0.000147148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443486 0.004055883 0.004686045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004454574 0.007866022 0.008760950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026336 -0.007310529 -0.011546951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007265928 -0.004418433 0.003446373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159355 -0.001945089 0.003232660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412901 -0.001821641 0.009728039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221397 -0.001134935 0.001861844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002464706 0.002685800 0.000489866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644989 0.000197492 0.002951523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004064707 0.008110025 0.002055843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411966 0.004391704 0.000911260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001174068 0.008026547 -0.004595113</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056549674</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010004321</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058610768563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058649316503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038547941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058753352214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104035711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058746587067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006765147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058754350712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007763645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058754424363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058754499207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058754500092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058754500280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058754500236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-844.058754500</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.399719624506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.669619537872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636450104858e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.801079 -18.779681 -18.778366 -18.758500 -10.029156 -9.963006 -9.961001 -9.960600 -9.937771 -9.928887 -9.918794 -9.909076 -9.907583 -9.907087 -9.906847 -9.906282 -9.906096 -9.891761 -1.003266 -0.961486 -0.940735 -0.927257 -0.780742 -0.738652 -0.699665 -0.682765 -0.679947 -0.651049 -0.627032 -0.609703 -0.585385 -0.548064 -0.535394 -0.502543 -0.494806 -0.466840 -0.449800 -0.441224 -0.432868 -0.420229 -0.416491 -0.409688 -0.406498 -0.400094 -0.395223 -0.393430 -0.376971 -0.372706 -0.370528 -0.359649 -0.352575 -0.341870 -0.337787 -0.335862 -0.321842 -0.321133 -0.304121 -0.293952 -0.292763 -0.281904 -0.259115 -0.248491 -0.228784 -0.226907 -0.221516 -0.207889 -0.200877 -0.046058 -0.042526 -0.036803 -0.022735 0.033549 0.056897 0.061349 0.086900 0.100443 0.107126 0.109958 0.112235 0.116406 0.122859 0.133470 0.135106 0.141071 0.146020 0.153301 0.160281 0.163689 0.165354 0.166366 0.168544 0.173159 0.175930 0.182961 0.186197 0.198804 0.201880 0.208261 0.215474 0.217851 0.230321 0.233873 0.242836 0.253377 0.260199 0.261038 0.265290 0.277319 0.278842 0.289268 0.297102 0.298594 0.307246 0.309355 0.318687 0.321822 0.325519 0.334914 0.346060 0.357764 0.360420 0.369008 0.373572 0.392665 0.398642 0.399350 0.408375 0.417108 0.422905 0.431925 0.435088 0.449338 0.455953 0.478381 0.490147 0.499047 0.506020 0.519387 0.530892 0.540982 0.554139 0.564602 0.582523 0.592771 0.602901 0.626259 0.626899 0.632827 0.674946 0.683095 0.698892 0.723717 0.739739 0.775454 0.796347 0.821851 0.830543 0.839585 0.864152 0.872178 0.880596 0.896072 0.902130 0.912163 0.919734 0.937831 0.953060 0.967893 0.973818 0.982636 0.997775 1.025353 1.061630 1.077370 1.083814 1.087581 1.104743 1.119688 1.133941 1.136251 1.146604 1.156544 1.169155 1.184232 1.188543 1.201716 1.216805 1.252634 1.263604 1.301318 1.317296 1.352102 1.410088 1.474151 1.664084 1.733072 1.744005 1.769656 22.299964 22.377690 22.436010 22.524151 22.551357 22.553422 22.571673 22.609303 22.618505 22.663143 22.668205 22.695509 22.712833 22.790190 41.523322 41.531916 41.555659 41.573214</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.115477 29.117505 29.117580 29.116972 15.958021 15.958297 15.954803 15.955431 15.958536 15.957965 15.953134 15.955550 15.954421 15.954379 15.957251 15.954878 15.955922 15.956907 2.480508 2.430891 2.616979 2.802510 1.580170 1.531353 1.577738 1.575068 1.714029 1.596486 1.622000 1.650505 1.556809 1.704616 1.564181 1.351220 1.615243 1.432437 1.450431 1.666529 1.546411 1.377543 1.373973 1.344158 1.293110 1.436689 1.263748 1.253400 1.236531 1.275579 1.314867 1.349051 1.282049 1.256792 1.572286 1.454157 1.499527 1.268985 1.502086 1.677689 1.898175 1.756955 2.290648 2.037378 1.622650 1.846756 1.778508 2.020979 1.782572 1.847464 1.961141 1.612568 1.355150 1.995504 2.029006 2.131079 1.629404 1.323825 1.161889 1.214309 1.337873 1.453280 1.301939 1.190759 1.130474 1.245401 1.232740 1.223629 1.258907 1.276650 1.496755 1.287132 1.267947 1.208526 1.527015 1.494282 1.938124 1.524354 1.542549 1.631165 1.683967 1.190615 1.413761 1.172948 1.366708 1.241221 1.450700 1.413092 1.380557 1.574107 1.438513 1.635842 1.645989 1.390215 1.405416 1.769169 1.914119 1.741931 1.963316 1.667541 1.880639 1.999012 1.447934 2.215872 1.988915 1.637918 2.004429 2.113577 2.211066 1.688271 2.007830 1.933021 1.857041 1.849978 1.730546 2.099668 2.156956 2.291207 1.930440 2.808289 1.763891 2.133352 1.969208 2.324200 2.338912 2.450134 2.797265 2.123863 2.483651 2.245103 2.089582 2.561214 2.799652 2.486498 2.422789 2.561764 2.557499 2.770089 2.626535 2.818044 2.638408 2.938683 2.897154 2.971835 2.771505 2.948302 2.766932 2.916927 2.772269 2.854022 2.894782 2.866283 2.807198 2.898792 2.712716 2.679122 2.669185 2.826286 2.675349 2.707985 2.764043 2.690595 2.736930 2.720831 2.658406 2.792081 2.726670 2.775945 2.755295 2.826819 2.860205 2.855259 2.909072 2.921956 2.958704 3.005541 5.129399 5.391511 5.221033 5.417605 57.406988 57.405298 57.396276 57.391716 57.395376 57.407219 57.409389 57.386858 57.408573 57.389539 57.394672 57.393088 57.399359 57.385768 105.849131 105.843960 105.842176 105.839783</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.399719624506D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9341.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 10:01:50 2017</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="36">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</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               dictRef="x:label"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C 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="36">-0.270118 -0.312285 -0.303230 -0.259181 -0.152754 0.422412 -0.521053 -0.022054 -0.395781 0.231799 -0.222581 -0.368767 -0.002289 0.305909 -0.592187 -0.553073 -0.762436 -0.529008 0.273539 0.228219 0.224802 0.254758 0.227040 0.252070 0.214583 0.214799 0.217597 0.244955 0.282247 0.222028 0.248053 0.251487 0.244017 0.228629 0.258504 0.219349</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98924034e-01 1.09261860e-01 -4.08095581e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.2922 -37.1632 4.5444 -6.1877 10.3366 9.9690 10.2346 -8.4208 6.5406 6.8819</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-844.0587545</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.415E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.054E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.170072,-0.7324429,-1.4376292,6.2007197,0.2476649,3.7790771</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.198924 0.1092619 -0.4080956</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.12945334"
                        y3="-0.65578164"
                        z3="0.0195634">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015177 -0.000027650 0.000022850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017091 -0.000021666 -0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001379 0.000006515 -0.000009102</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022542 0.000036873 -0.000010342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008186 0.000005296 -0.000022114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007085 -0.000035688 0.000017484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033542 0.000003958 0.000017862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009177 0.000013169 0.000011469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010051 0.000008266 0.000013199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014385 0.000003077 -0.000004361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012463 -0.000004489 -0.000013998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001727 0.000008429 0.000008982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005704 0.000021365 -0.000025600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008229 -0.000000187 0.000004483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000138 0.000009598 -0.000002209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002638 -0.000004889 -0.000014118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001387 -0.000009270 -0.000004088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001408 -0.000001804 0.000003776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003457 0.000004453 -0.000001434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002253 0.000009800 -0.000003349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001930 0.000001693 -0.000004348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001911 0.000004579 -0.000002138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000083 0.000005424 -0.000001140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001460 -0.000005310 0.000002628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001527 -0.000002387 0.000000270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003600 0.000002663 0.000005077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001638 -0.000005490 0.000003581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002808 -0.000002324 -0.000004081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005283 -0.000006119 -0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001471 -0.000002901 0.000001189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001726 -0.000006648 0.000002485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001845 -0.000005202 0.000000430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001429 0.000004362 0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002037 0.000002474 0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001179 0.000001631 0.000003845</array>
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                  </atom>
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                        id="a2"
                        x3="1.34703169"
                        y3="1.10785733"
                        z3="1.17811625"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.85578574"
                        y3="0.11617763"
                        z3="0.11046876"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.21002532"
                        y3="-1.29625726"
                        z3="2.06867416"/>
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                        id="a5"
                        x3="-1.15193572"
                        y3="0.48771347"
                        z3="-0.07115036"/>
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                        id="a6"
                        x3="0.16439886"
                        y3="-0.01386614"
                        z3="-0.64162436"/>
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                        id="a7"
                        x3="-1.84216364"
                        y3="1.54905083"
                        z3="-0.9550156"/>
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                        id="a8"
                        x3="1.38155954"
                        y3="0.30332767"
                        z3="0.01402804"/>
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                        id="a9"
                        x3="0.19592236"
                        y3="-0.80224022"
                        z3="-1.81902384"/>
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                        id="a10"
                        x3="2.6216568"
                        y3="-0.15012686"
                        z3="-0.52378089"/>
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                        id="a11"
                        x3="1.42102436"
                        y3="-1.28162617"
                        z3="-2.3285701"/>
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                        id="a12"
                        x3="2.634665"
                        y3="-0.95096485"
                        z3="-1.68493412"/>
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                        id="a13"
                        x3="-3.07473979"
                        y3="2.14745845"
                        z3="-0.31117088"/>
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                        x3="-2.03257975"
                        y3="-1.48061529"
                        z3="1.14132164"/>
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                        x3="-4.30557635"
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                        z3="-0.87681594"/>
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                        x3="1.68896925"
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                        z3="2.43015265"/>
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                        x3="-3.03711553"
                        y3="-2.60918149"
                        z3="1.05547101"/>
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                        id="a18"
                        x3="4.21659038"
                        y3="1.54863668"
                        z3="0.22738844"/>
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                        id="a19"
                        x3="-0.98127364"
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                        z3="0.94676107"/>
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                        id="a20"
                        x3="-1.09025509"
                        y3="2.34477422"
                        z3="-1.13432521"/>
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                        id="a21"
                        x3="-2.08998276"
                        y3="1.10950956"
                        z3="-1.93884284"/>
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                        id="a22"
                        x3="-0.7475896"
                        y3="-1.0645321"
                        z3="-2.30976485"/>
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                        id="a23"
                        x3="1.43623936"
                        y3="-1.90494539"
                        z3="-3.22896297"/>
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                        id="a24"
                        x3="3.6010815"
                        y3="-1.29717157"
                        z3="-2.06502921"/>
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                        id="a25"
                        x3="-2.92556707"
                        y3="2.58314972"
                        z3="0.69000727"/>
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                        id="a26"
                        x3="-5.15483158"
                        y3="2.66367888"
                        z3="-0.36479959"/>
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                        x3="-4.49936962"
                        y3="1.7699697"
                        z3="-1.86860832"/>
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                        id="a28"
                        x3="2.69487808"
                        y3="-0.07731845"
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                        id="a29"
                        x3="0.92228522"
                        y3="-0.39958739"
                        z3="2.61635315"/>
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                        id="a30"
                        x3="1.67181419"
                        y3="1.1326446"
                        z3="3.22558673"/>
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                        id="a31"
                        x3="-2.65497823"
                        y3="-3.38870068"
                        z3="0.37113333"/>
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                        id="a32"
                        x3="-3.99521363"
                        y3="-2.24731834"
                        z3="0.64946992"/>
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                        id="a33"
                        x3="-3.18253921"
                        y3="-3.05374983"
                        z3="2.05099306"/>
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                        id="a34"
                        x3="5.16640537"
                        y3="1.56364658"
                        z3="0.78325927"/>
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                        id="a35"
                        x3="3.43692363"
                        y3="2.10989009"
                        z3="0.77144145"/>
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                        id="a36"
                        x3="4.36325756"
                        y3="1.98486748"
                        z3="-0.77923448"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1473999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221931</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18O4)]</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"
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                        y3="-0.65578"
                        z3="0.01956"/>
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                        id="a2"
                        x3="1.34703"
                        y3="1.10786"
                        z3="1.17812"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.85579"
                        y3="0.11618"
                        z3="0.11047"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.21003"
                        y3="-1.29626"
                        z3="2.06867"/>
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                        id="a5"
                        x3="-1.15194"
                        y3="0.48771"
                        z3="-0.07115"/>
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                        id="a6"
                        x3="0.1644"
                        y3="-0.01387"
                        z3="-0.64162"/>
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                        id="a7"
                        x3="-1.84216"
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                        z3="-0.95502"/>
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                        x3="1.38156"
                        y3="0.30333"
                        z3="0.01403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.19592"
                        y3="-0.80224"
                        z3="-1.81902"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62166"
                        y3="-0.15013"
                        z3="-0.52378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.42102"
                        y3="-1.28163"
                        z3="-2.32857"/>
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                        id="a12"
                        x3="2.63467"
                        y3="-0.95097"
                        z3="-1.68493"/>
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                        id="a13"
                        x3="-3.07474"
                        y3="2.14746"
                        z3="-0.31117"/>
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                        id="a14"
                        x3="-2.03258"
                        y3="-1.48062"
                        z3="1.14132"/>
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                        id="a15"
                        x3="-4.30558"
                        y3="2.19721"
                        z3="-0.87682"/>
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                        id="a16"
                        x3="1.68897"
                        y3="0.37171"
                        z3="2.43015"/>
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                        id="a17"
                        x3="-3.03712"
                        y3="-2.60918"
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                        id="a18"
                        x3="4.21659"
                        y3="1.54864"
                        z3="0.22739"/>
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                        x3="-0.98127"
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                        id="a20"
                        x3="-1.09025"
                        y3="2.34477"
                        z3="-1.13433"/>
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                        id="a21"
                        x3="-2.08998"
                        y3="1.10951"
                        z3="-1.93884"/>
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                        id="a22"
                        x3="-0.74759"
                        y3="-1.06453"
                        z3="-2.30977"/>
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                        id="a23"
                        x3="1.43624"
                        y3="-1.90495"
                        z3="-3.22896"/>
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                        id="a24"
                        x3="3.60108"
                        y3="-1.29717"
                        z3="-2.06503"/>
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                        id="a25"
                        x3="-2.92557"
                        y3="2.58315"
                        z3="0.69001"/>
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                        id="a26"
                        x3="-5.15483"
                        y3="2.66368"
                        z3="-0.3648"/>
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                        x3="-4.49937"
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                        z3="-1.86861"/>
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                        x3="2.69488"
                        y3="-0.07732"
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                        id="a29"
                        x3="0.92229"
                        y3="-0.39959"
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                        id="a30"
                        x3="1.67181"
                        y3="1.13265"
                        z3="3.22559"/>
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                        id="a31"
                        x3="-2.65498"
                        y3="-3.3887"
                        z3="0.37113"/>
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                        id="a32"
                        x3="-3.99521"
                        y3="-2.24732"
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                        id="a33"
                        x3="-3.18254"
                        y3="-3.05375"
                        z3="2.05099"/>
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                        id="a34"
                        x3="5.16641"
                        y3="1.56365"
                        z3="0.78326"/>
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                        id="a35"
                        x3="3.43692"
                        y3="2.10989"
                        z3="0.77144"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.36326"
                        y3="1.98487"
                        z3="-0.77923"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C14H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1473999999999</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/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-29030.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=000221931-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221931</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 12 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="36">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 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="36">0 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="36">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 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">0.000256 0.000054 0.072802 0.019724</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.003600e-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">1349.1387261074</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.129453"
                                 y3="-0.655782"
                                 z3="0.019563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.347032"
                                 y3="1.107857"
                                 z3="1.178116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.855786"
                                 y3="0.116178"
                                 z3="0.110469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.210025"
                                 y3="-1.296257"
                                 z3="2.068674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.151936"
                                 y3="0.487713"
                                 z3="-0.07115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.164399"
                                 y3="-0.013866"
                                 z3="-0.641624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.842164"
                                 y3="1.549051"
                                 z3="-0.955016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.38156"
                                 y3="0.303328"
                                 z3="0.014028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.195922"
                                 y3="-0.80224"
                                 z3="-1.819024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.621657"
                                 y3="-0.150127"
                                 z3="-0.523781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.421024"
                                 y3="-1.281626"
                                 z3="-2.32857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.634665"
                                 y3="-0.950965"
                                 z3="-1.684934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.07474"
                                 y3="2.147458"
                                 z3="-0.311171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.03258"
                                 y3="-1.480615"
                                 z3="1.141322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.305576"
                                 y3="2.197211"
                                 z3="-0.876816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.688969"
                                 y3="0.371705"
                                 z3="2.430153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.037116"
                                 y3="-2.609181"
                                 z3="1.055471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.21659"
                                 y3="1.548637"
                                 z3="0.227388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.981274"
                                 y3="0.879014"
                                 z3="0.946761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.090255"
                                 y3="2.344774"
                                 z3="-1.134325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.089983"
                                 y3="1.10951"
                                 z3="-1.938843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.74759"
                                 y3="-1.064532"
                                 z3="-2.309765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.436239"
                                 y3="-1.904945"
                                 z3="-3.228963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.601081"
                                 y3="-1.297172"
                                 z3="-2.065029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.925567"
                                 y3="2.58315"
                                 z3="0.690007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.154832"
                                 y3="2.663679"
                                 z3="-0.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.49937"
                                 y3="1.76997"
                                 z3="-1.868608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.694878"
                                 y3="-0.077318"
                                 z3="2.346762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.922285"
                                 y3="-0.399587"
                                 z3="2.616353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.671814"
                                 y3="1.132645"
                                 z3="3.225587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.654978"
                                 y3="-3.388701"
                                 z3="0.371133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.995214"
                                 y3="-2.247318"
                                 z3="0.64947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.182539"
                                 y3="-3.05375"
                                 z3="2.050993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.166405"
                                 y3="1.563647"
                                 z3="0.783259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.436924"
                                 y3="2.10989"
                                 z3="0.771441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.363258"
                                 y3="1.984867"
                                 z3="-0.779234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.066770 0.000000 6.035501 2.901231 0.000000 2.335468 3.620966 5.611772 0.000000 1.507100 2.861832 5.024769 2.786534 0.000000 2.472040 2.443018 3.769469 3.298376 1.519789 0.000000 2.427679 3.862108 5.971182 4.199771 1.544044 2.562659 0.000000 3.639661 1.415472 2.483167 3.673766 2.541625 1.418440 3.589327 0.000000 2.968033 3.735823 4.238047 4.163524 2.556514 1.417321 3.229377 2.447059 0.000000 4.808737 2.470556 1.412893 4.766154 3.853793 2.463853 4.795713 1.425728 2.826145 0.000000 4.302476 4.244049 3.718983 5.124294 3.853132 2.456035 4.532966 2.828675 1.410788 2.445214 0.000000 5.068458 3.754171 2.419381 5.384277 4.360326 2.840575 5.179272 2.455605 2.446950 1.410598 1.412986 0.000000 2.976761 4.780252 7.234367 4.582575 2.551380 3.908010 1.513893 4.833754 4.655273 6.145977 6.003367 6.639635 0.000000 1.395735 4.257149 6.187508 1.253222 2.473851 3.186999 3.689142 4.013676 3.766970 5.119052 4.899707 5.481918 4.044595 0.000000 3.698456 6.112398 8.480169 5.519299 3.676537 4.992480 2.548455 6.060026 5.490715 7.322649 6.855935 7.663616 1.355502 4.771352 0.000000 4.631093 1.492125 3.184545 3.364065 3.786914 3.450912 5.031343 2.436562 4.654336 3.141328 5.044873 4.424674 5.775905 4.352252 7.085414 0.000000 2.390131 5.749101 7.472129 2.467511 3.796568 4.457072 4.770834 5.393701 4.688314 6.368885 5.752317 6.513724 4.949216 1.513316 5.333304 5.754243 0.000000 6.721229 3.054920 1.481819 6.397805 5.480489 4.429091 6.173053 3.103822 5.087258 2.448237 4.728477 3.522424 7.335675 7.004553 8.617844 3.553338 8.401751 0.000000 2.129228 2.350937 4.967741 2.458215 1.103805 2.152387 2.192450 2.604686 3.444121 4.025262 4.600782 4.832148 2.752080 2.590550 4.014232 3.096452 4.050408 5.289961 0.000000 3.378569 3.580184 5.565921 4.850841 2.140752 2.716633 1.109366 3.405303 3.467962 4.513932 4.569849 5.004008 2.157475 4.549741 3.228990 4.931794 5.755619 5.536307 2.547793 0.000000 2.636886 4.639882 6.366990 4.756284 2.180560 2.833194 1.105679 4.063895 2.982366 5.078251 4.265746 5.160652 2.167118 4.024855 2.686977 5.823484 4.867406 6.682683 3.099851 1.781174 0.000000 2.739049 4.612161 5.333168 4.408885 2.753971 2.172169 3.140741 3.435744 1.095371 3.921441 2.179534 3.441360 4.441496 3.705985 5.035035 5.519639 4.353468 6.157019 3.799597 3.622492 2.581872 0.000000 4.982719 5.339221 4.592489 5.952997 4.732361 3.447909 5.277201 3.923831 2.177676 3.435493 1.095201 2.174932 6.729369 5.595726 7.438328 6.105129 6.234038 5.621738 5.570590 5.369431 4.815142 2.514026 0.000000 6.131552 4.624164 2.606765 6.343047 5.454589 3.934938 6.241957 3.436619 3.449722 2.156485 2.195984 1.094665 7.714148 6.484788 8.725697 5.162169 7.451480 3.705760 5.899546 6.011540 6.180312 4.361761 2.531930 0.000000 3.402054 4.546410 7.239376 4.460225 2.848856 4.250367 2.224685 4.919947 5.244025 6.302046 6.552950 7.003320 1.102015 4.185128 2.123278 5.404863 5.206372 7.231503 2.598130 2.598727 3.127406 5.200750 7.384218 8.077392 0.000000 4.507713 6.861152 9.375867 6.096260 4.565549 5.961552 3.544647 6.959827 6.538955 8.271430 7.916041 8.688191 2.143862 5.402965 1.095896 7.739672 5.857042 9.456086 4.724808 4.149055 3.779729 6.091488 8.515748 9.759361 2.467534 0.000000 3.881491 6.625808 8.744164 5.976933 4.010032 5.141819 2.818546 6.346707 5.353923 7.496957 6.676441 7.637518 2.144220 5.070605 1.097152 7.663552 5.464923 8.967170 4.593158 3.534351 2.499257 4.722804 7.112455 8.663905 3.112014 1.868097 0.000000 5.387453 2.141743 2.527084 4.100172 4.578595 3.916350 5.842223 2.703950 4.911626 2.872400 4.993174 4.125707 6.730730 5.076533 8.035627 1.104730 6.397931 3.074261 4.048292 5.684341 6.532218 5.874387 6.001092 4.666171 6.435241 8.745489 8.540435 0.000000 4.015228 2.126340 3.892415 2.377123 3.508898 3.367133 4.918744 2.734432 4.512461 3.579181 5.047672 4.662331 5.570821 3.474991 6.802655 1.103343 4.795364 4.511671 2.836529 5.064526 5.665769 5.243784 6.057885 5.467810 5.235790 7.429820 7.363165 1.821709 0.000000 5.284571 2.073219 3.937880 3.942462 4.388391 4.306055 5.477123 3.329583 5.600905 4.074981 6.061374 5.420492 6.005687 4.989571 7.327496 1.100927 6.394113 3.954508 3.506601 5.301614 6.389287 6.428159 7.137483 6.133245 5.446930 7.863717 8.027485 1.811906 1.811269 0.000000 2.805107 6.073413 7.398795 3.057426 4.181069 4.512657 5.176942 5.481992 4.428792 6.255566 5.323716 6.176592 5.593818 2.149735 5.956867 6.103285 1.105441 8.462648 4.620176 6.130864 5.088134 4.028288 5.648033 7.031903 5.986477 6.589550 5.918624 6.594644 5.174227 6.878343 0.000000 2.531962 6.330581 8.216741 3.267405 4.010476 4.894651 4.649991 5.984921 5.074183 7.039724 6.255951 7.147396 4.591749 2.163720 4.709534 6.506923 1.101696 9.056553 4.352720 5.719093 4.647318 4.550068 6.682825 8.122498 4.947647 5.146975 4.767965 7.235125 5.609326 7.083483 1.782262 0.000000 3.314506 6.212721 7.959403 2.641951 4.600956 5.262421 5.658487 6.020814 5.608951 6.982061 6.596498 7.226252 5.713493 2.150502 6.116034 5.967336 1.099933 8.902506 4.640208 6.608174 5.869004 5.376074 7.108502 8.126789 5.804564 6.512679 6.353392 6.594745 4.920751 6.516925 1.792329 1.809707 0.000000 7.664114 3.866687 2.065317 7.105646 6.465994 5.434970 7.220932 4.062656 6.088924 3.334834 5.639764 4.338774 8.333972 7.824393 9.637203 4.028095 9.207842 1.100621 6.187844 6.590378 7.763456 7.172828 6.484072 4.329812 8.156476 10.442990 10.025077 3.353469 5.022656 4.285195 9.266587 9.923539 9.624571 0.000000 6.260896 2.353105 2.141779 5.905826 4.939540 4.149279 5.582469 2.839342 5.069034 2.729457 5.017599 4.005775 6.601154 6.553168 7.916482 2.971188 8.016452 1.104028 4.589800 4.917567 6.236433 6.089412 6.010397 4.436280 6.380588 8.684238 8.370792 2.795737 4.003072 3.177020 8.216205 8.616079 8.492215 1.813733 0.000000 7.054530 3.701079 2.130985 7.066671 5.758491 4.652342 6.223190 3.513881 5.120138 2.767062 4.661240 3.525257 7.454484 7.523619 8.671983 4.478200 8.901514 1.106841 5.724159 5.476899 6.614776 6.145090 5.449702 3.606378 7.459463 9.551261 8.931914 4.099750 5.390355 4.899872 8.913709 9.477164 9.504573 1.806614 1.810613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.177535"
                                 y3="0.526048"
                                 z3="0.385328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.313001"
                                 y3="-0.232723"
                                 z3="-1.558647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.821453"
                                 y3="0.131206"
                                 z3="-0.147134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.32704"
                                 y3="2.186242"
                                 z3="-1.019957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.168801"
                                 y3="-0.456711"
                                 z3="-0.15132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.14812"
                                 y3="-0.287097"
                                 z3="0.588079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.808807"
                                 y3="-1.848638"
                                 z3="0.041043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.35612"
                                 y3="-0.165859"
                                 z3="-0.145413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.188989"
                                 y3="-0.241081"
                                 z3="2.004062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.597271"
                                 y3="-0.022435"
                                 z3="0.541371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.413771"
                                 y3="-0.061243"
                                 z3="2.680739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.618905"
                                 y3="0.042094"
                                 z3="1.950326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.041374"
                                 y3="-2.058524"
                                 z3="-0.812536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.130393"
                                 y3="1.8225"
                                 z3="-0.129518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.255827"
                                 y3="-2.443626"
                                 z3="-0.349733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.604048"
                                 y3="1.066188"
                                 z3="-2.232858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.161281"
                                 y3="2.698174"
                                 z3="0.549151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.216101"
                                 y3="-1.008339"
                                 z3="-1.008225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.013854"
                                 y3="-0.243456"
                                 z3="-1.223187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.032286"
                                 y3="-2.591489"
                                 z3="-0.234426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.042969"
                                 y3="-2.005684"
                                 z3="1.110169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.748288"
                                 y3="-0.311884"
                                 z3="2.566501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.435611"
                                 y3="-0.009054"
                                 z3="3.774478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.585342"
                                 y3="0.168444"
                                 z3="2.448649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.906331"
                                 y3="-1.892513"
                                 z3="-1.893573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.105405"
                                 y3="-2.597933"
                                 z3="-1.024563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.435481"
                                 y3="-2.613406"
                                 z3="0.719211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.599798"
                                 y3="1.438163"
                                 z3="-1.931951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.81322"
                                 y3="1.791457"
                                 z3="-1.976067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.586479"
                                 y3="0.841711"
                                 z3="-3.310514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.782255"
                                 y3="3.010105"
                                 z3="1.539624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.099139"
                                 y3="2.142671"
                                 z3="0.709062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.343256"
                                 y3="3.596917"
                                 z3="-0.058303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.151638"
                                 y3="-0.69323"
                                 z3="-1.49489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.437709"
                                 y3="-1.22357"
                                 z3="-1.760992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.399385"
                                 y3="-1.905846"
                                 z3="-0.386949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O4/c1-5-7-12(18-10(2)15)11-8-6-9-13(16-3)14(11)17-4/h5-6,8-9,12H,1,7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,18,16,13,11,7,9,12,14,6,5,10,8,4,3,2,1/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:36OOOO1CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s6;s3s8;s9;s10s11;s7;s1s4;s13;s2;s14;s3;s5;s7;s7;s9;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5851509 0.2588850 0.2491219</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= 10440 NPrTT= 53082 LenC2= 9488 LenP2D= 30586.</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= 216 RedAO= T EigKep= 4.58D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36.</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">-843.732146250863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.727147484686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004998766177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.916248417944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189100933258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.383819123377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.532429294567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.012584572967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.628765449590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.055027365444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042442792476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058631212452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003603847008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058731538810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100326358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058737819133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006280324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058740913208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003094075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793081749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052168542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793487832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793292546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000195285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793587148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793598623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793599462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793599506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.058793599550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-844.058793600</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">8.399716885049e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.669619194259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636449986048e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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=  23436 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523516 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=279754409.</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= 23436 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.21D+02 8.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.07D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 4.14D-01 4.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.36D-04 8.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.22D-08 8.47D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 9.22D-13 8.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 5.61D-16 1.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.00D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 111 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 164.29 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">206.783 5.574 122.326 -8.648 -3.450 163.775</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.009 27.129 188.232 -35.156 -14.282 317.977</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">PT2681.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 10:13:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80109 -18.77968 -18.77837 -18.75851 -10.02916 -9.96300 -9.96102 -9.96061 -9.93777 -9.92888 -9.91880 -9.90908 -9.90759 -9.90709 -9.90685 -9.90628 -9.90610 -9.89177 -1.00327 -0.96148 -0.94073 -0.92726 -0.78074 -0.73865 -0.69967 -0.68277 -0.67995 -0.65105 -0.62703 -0.60970 -0.58539 -0.54806 -0.53539 -0.50255 -0.49481 -0.46684 -0.44980 -0.44122 -0.43287 -0.42023 -0.41649 -0.40969 -0.40650 -0.40010 -0.39523 -0.39343 -0.37697 -0.37270 -0.37053 -0.35965 -0.35258 -0.34187 -0.33779 -0.33586 -0.32184 -0.32114 -0.30412 -0.29395 -0.29276 -0.28190 -0.25912 -0.24849 -0.22879 -0.22691 -0.22152 -0.20789 -0.20087</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.04606 -0.04253 -0.03681 -0.02274 0.03355 0.05690 0.06135 0.08690 0.10044 0.10713 0.10996 0.11223 0.11640 0.12286 0.13347 0.13510 0.14107 0.14601 0.15330 0.16028 0.16367 0.16536 0.16637 0.16855 0.17317 0.17593 0.18297 0.18620 0.19880 0.20188 0.20826 0.21547 0.21785 0.23031 0.23387 0.24283 0.25339 0.26019 0.26104 0.26529 0.27731 0.27886 0.28927 0.29710 0.29857 0.30725 0.30935 0.31867 0.32183 0.32547 0.33492 0.34605 0.35778 0.36041 0.36901 0.37358 0.39268 0.39863 0.39936 0.40834 0.41707 0.42290 0.43189 0.43509 0.44935 0.45593 0.47839 0.49015 0.49906 0.50601 0.51938 0.53088 0.54099 0.55411 0.56459 0.58253 0.59278 0.60288 0.62625 0.62692 0.63283 0.67492 0.68311 0.69889 0.72370 0.73976 0.77548 0.79635 0.82183 0.83052 0.83957 0.86415 0.87217 0.88060 0.89607 0.90212 0.91216 0.91972 0.93782 0.95308 0.96788 0.97381 0.98263 0.99777 1.02535 1.06162 1.07737 1.08381 1.08757 1.10474 1.11970 1.13394 1.13625 1.14661 1.15655 1.16917 1.18424 1.18854 1.20171 1.21682 1.25265 1.26360 1.30132 1.31730 1.35210 1.41009 1.47416 1.66410 1.73308 1.74402 1.76967 22.29996 22.37769 22.43601 22.52416 22.55136 22.55342 22.57167 22.60931 22.61850 22.66314 22.66821 22.69551 22.71283 22.79018 41.52331 41.53191 41.55566 41.57321</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C 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="36">-0.270149 -0.312232 -0.303227 -0.259223 -0.152600 0.421982 -0.520919 -0.022290 -0.395381 0.231795 -0.222535 -0.368647 -0.002499 0.305935 -0.592082 -0.553085 -0.762352 -0.528961 0.273471 0.228217 0.224791 0.254688 0.227026 0.252038 0.214660 0.214784 0.217576 0.244980 0.282269 0.222018 0.248030 0.251462 0.243992 0.228619 0.258511 0.219336</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.270149 -0.312232 -0.303227 -0.259223 0.120871 0.421982 -0.067911 -0.022290 -0.140693 0.231795 0.004491 -0.116609 0.212161 0.305935 -0.159722 0.196183 -0.018869 0.177505</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.86007798e-01 -3.15763780e-01 2.89732925e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06782990e+02 5.57359817e+00 1.22325675e+02 -8.64816077e+00 -3.45012461e+00 1.63775075e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4297 -3.8502 -0.0003 0.0005 0.0007 3.8746 16.0458 35.4967 44.0217</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">12.7471 35.4711 44.0122 49.1882 62.3417 66.6521 84.8107 98.2266 112.8001 134.8551 147.9813 159.2049 184.8191 190.2219 205.7671 215.5169 265.3367 268.1266 285.9378 350.8597 353.4723 390.7836 419.7348 449.4034 484.7719 533.1096 549.9519 566.9786 584.7477 600.1078 617.5249 644.4250 725.4510 756.8433 781.5137 785.2363 806.4309 884.5092 903.6829 910.2446 925.5704 932.3059 942.0023 960.3451 970.9637 994.7800 996.7940 1002.8647 1042.9422 1057.9344 1063.7307 1114.3105 1128.3047 1134.0317 1147.5004 1155.1943 1167.6012 1173.3020 1206.4798 1221.4094 1234.5014 1255.9889 1273.0387 1293.1949 1310.2271 1336.3353 1368.7915 1381.7601 1419.1559 1425.9578 1430.0324 1445.4281 1449.4742 1452.6081 1455.3246 1459.0801 1460.7548 1467.9590 1484.2264 1489.4603 1589.4146 1595.0297 1640.8411 1663.6746 2973.2919 2978.2212 2985.8222 3005.1299 3042.7175 3061.7252 3073.2432 3076.8112 3093.4039 3095.0630 3097.8045 3122.4648 3123.1129 3133.4229 3140.3796 3151.1303 3169.0353 3195.8804</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">1.0411 4.7736 5.9692 3.2369 3.5308 3.5896 3.1191 3.0558 3.3033 2.8728 3.0554 1.1499 3.2039 1.1249 3.4794 4.2789 4.3879 5.5235 3.9127 4.4703 3.0658 3.1267 4.4011 3.1184 3.9168 4.8117 3.6023 3.4350 4.6814 3.7002 2.3180 3.0359 5.4265 2.0711 3.6957 4.2186 2.2528 4.4754 1.4808 5.9002 1.6026 6.0837 1.4989 2.4908 1.3321 3.0394 2.0390 1.2924 1.6641 2.0649 2.1009 1.2375 1.2497 2.3000 1.6111 1.3572 1.9870 1.3429 3.2427 1.3623 2.0563 2.1849 1.5314 1.2562 1.3921 1.5123 4.5369 1.2456 1.3512 1.1631 1.3378 1.1297 1.8820 1.0598 1.0586 1.1359 1.9870 1.0871 1.0598 1.0536 7.1483 6.5158 9.4005 4.8066 1.0319 1.0622 1.0286 1.0379 1.0937 1.0870 1.1020 1.0778 1.0768 1.1058 1.0949 1.1033 1.1044 1.0861 1.1020 1.0925 1.0986 1.1146</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0001 0.0035 0.0068 0.0046 0.0081 0.0094 0.0132 0.0174 0.0248 0.0308 0.0394 0.0172 0.0645 0.0240 0.0868 0.1171 0.1820 0.2340 0.1885 0.3242 0.2257 0.2813 0.4568 0.3711 0.5423 0.8057 0.6419 0.6506 0.9431 0.7851 0.5208 0.7428 1.6826 0.6990 1.3299 1.5326 0.8632 2.0630 0.7125 2.8803 0.8089 3.1155 0.7837 1.3534 0.7399 1.7721 1.1937 0.7658 1.0665 1.3617 1.4006 0.9054 0.9374 1.7427 1.2499 1.0671 1.5960 1.0892 2.7810 1.1974 1.8463 2.0307 1.4623 1.2378 1.4081 1.5912 5.0082 1.4012 1.6034 1.3935 1.6118 1.3906 2.3296 1.3175 1.3209 1.4248 2.4980 1.3802 1.3755 1.3772 10.6396 9.7668 14.9120 7.8383 5.3748 5.5510 5.4030 5.5223 5.9658 6.0038 6.1323 6.0115 6.0709 6.2411 6.1903 6.3380 6.3470 6.2828 6.4034 6.3915 6.5005 6.7075</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.7636 0.1280 0.1900 0.0722 0.0882 2.7434 1.8693 5.3830 0.9021 11.0287 1.7097 0.3805 4.4417 0.8079 2.5016 13.9043 3.6185 13.0512 4.6982 0.6744 0.2977 2.2510 6.1840 9.7147 10.0613 1.1317 1.4398 3.2174 6.0758 11.5197 10.2663 7.3646 22.4172 30.8362 9.4672 30.0076 29.0531 6.0789 1.7293 59.4720 14.2231 51.3216 22.1178 134.0263 2.9204 29.3187 76.4801 7.3762 9.0760 24.9599 28.2184 10.5250 1.9269 9.4098 5.1718 0.3022 13.8267 6.1405 317.4526 17.4976 62.1315 48.8548 37.1083 9.9488 6.6526 2.3179 18.0904 58.8112 3.4847 2.7981 7.1717 8.2989 96.6776 22.8573 21.6610 17.9785 3.6721 3.4856 12.5948 10.1836 13.9859 2.2630 178.2712 14.1633 79.8452 19.2989 56.1537 2.6529 5.7121 4.6441 25.5548 27.6444 8.6582 6.6181 9.1978 21.8008 18.4132 4.7730 9.0103 11.2118 14.0512 28.0072</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 6 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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