<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="4.1650"
                        y3="-1.11946"
                        z3="1.21946"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.35252"
                        y3="-1.96465"
                        z3="0.24213"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.76843"
                        y3="1.76114"
                        z3="1.33625"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.97162"
                        y3="0.3902"
                        z3="-0.24971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.65925"
                        y3="1.04001"
                        z3="0.2481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38955"
                        y3="0.28766"
                        z3="-0.1514"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.97829"
                        y3="0.18357"
                        z3="-1.76946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.15822"
                        y3="1.26349"
                        z3="0.17337"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0791"
                        y3="-1.00523"
                        z3="0.38582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.83121"
                        y3="0.8353"
                        z3="0.55431"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14229"
                        y3="0.19439"
                        z3="0.21717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23526"
                        y3="-1.13889"
                        z3="-0.20528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.30801"
                        y3="0.96475"
                        z3="0.35399"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.48392"
                        y3="-1.69208"
                        z3="-0.50121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.55442"
                        y3="0.41139"
                        z3="0.05106"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.64234"
                        y3="-0.91705"
                        z3="-0.37753"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.68903"
                        y3="1.15093"
                        z3="1.35452"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.60492"
                        y3="2.08128"
                        z3="-0.13273"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.49602"
                        y3="-0.80165"
                        z3="0.07344"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.23382"
                        y3="0.3365"
                        z3="-1.24892"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.95357"
                        y3="-0.16724"
                        z3="-2.12831"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.22984"
                        y3="-0.55444"
                        z3="-2.08735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.75892"
                        y3="1.1217"
                        z3="-2.29318"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.11589"
                        y3="2.25304"
                        z3="-0.29401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.11629"
                        y3="0.80431"
                        z3="-0.10374"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.18948"
                        y3="1.40662"
                        z3="1.26201"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.23066"
                        y3="-2.0216"
                        z3="1.63604"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.33873"
                        y3="-1.75437"
                        z3="-0.29597"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.22914"
                        y3="1.9967"
                        z3="0.70637"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.55465"
                        y3="-2.72891"
                        z3="-0.82628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.45607"
                        y3="1.0130"
                        z3="0.15434"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6142"
                        y3="-1.35047"
                        z3="-0.61179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C13H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/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-27457.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=000298879.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298879</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 27 9 10 5 7 8 9 6 17 18 10 19 20 21 22 23 24 25 26 11 12 13 14 28 15 29 16 30 16 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3737 0.9958 1.212 1.2135 1.5467 1.5337 1.5329 1.5371 1.529 1.1124 1.1101 1.5127 1.1174 1.1096 1.0968 1.0981 1.0966 1.0952 1.098 1.0985 1.4978 1.4017 1.4039 1.3974 1.0912 1.397 1.0933 1.3992 1.0889 1.3986 1.0888 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 5 5 5 7 7 8 4 4 4 6 6 17 5 5 5 10 10 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 2 3 3 6 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">27 7 8 9 8 9 9 6 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 6 11 11 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">112.4143 112.284 109.1867 107.9178 110.2964 106.6827 110.4234 114.4429 109.8346 108.9774 109.3407 109.3469 104.4186 111.7237 110.3653 110.6911 109.6319 109.4054 104.7926 111.7862 111.9887 110.9226 107.24 107.1721 107.4791 111.5335 111.5654 111.7033 107.6917 107.8368 106.2479 118.6836 112.437 128.8794 122.3499 121.1178 116.519 122.2027 118.04 119.7504 119.9758 120.4671 119.5543 120.1557 119.3024 120.5404 120.1178 119.8808 120.0012 119.9188 119.9608 120.1195 120.0751 119.9402 119.9842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">27 27 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 3 3 6 6 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">2 4 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 10 19 20 10 19 20 10 19 20 3 11 3 11 3 11 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.3971 179.593 55.3878 178.8015 -67.3723 178.039 -58.5473 55.2789 -61.9064 61.5073 175.3335 173.3203 -66.3082 53.7688 51.2982 171.6697 -68.2533 -68.6515 51.72 171.797 -63.2325 176.2873 57.529 60.6005 -59.8797 -178.638 178.2668 57.7866 -60.9717 -116.535 63.4539 122.6054 -57.4058 2.7376 -177.2736 170.3827 48.1285 -67.4231 46.7039 -75.5502 168.8982 -67.0576 170.6883 55.1367 -0.0098 178.6771 122.6638 -58.6493 -122.9389 55.748 -153.4374 25.6038 27.8583 -153.1005 179.6647 0.2822 0.6394 -178.7431 179.9712 -0.4836 -0.9632 178.582 0.0453 -179.8099 179.4335 -0.4217 0.5994 -179.7455 -178.9401 0.715 -0.412 179.8244 179.443 -0.3205 0.089 179.8524 -179.5655 0.1979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7392 LenP2D= 24342.</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= 192 RedAO= T EigKep= 9.42D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 19 out of a maximum of 175</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="90">0.00056 0.00128 0.00340 0.00359 0.00428 0.00569 0.00616 0.01677 0.02051 0.02076 0.02091 0.02101 0.02105 0.02109 0.02111 0.02112 0.02120 0.03248 0.03502 0.04051 0.04581 0.04673 0.04911 0.05129 0.05333 0.05466 0.05513 0.05653 0.05690 0.06479 0.08684 0.09539 0.12280 0.12811 0.14682 0.15277 0.15489 0.15949 0.15976 0.15999 0.16000 0.16001 0.16013 0.16016 0.16023 0.16155 0.16362 0.16449 0.21997 0.21999 0.22105 0.22828 0.23546 0.23778 0.24964 0.25114 0.25562 0.25745 0.28247 0.28793 0.29173 0.30263 0.31423 0.31633 0.31903 0.32442 0.32624 0.32695 0.33575 0.33917 0.33966 0.34066 0.34094 0.34289 0.34431 0.34453 0.34804 0.34877 0.34943 0.35037 0.41590 0.41772 0.45307 0.45724 0.45851 0.46651 0.48488 0.49838 0.79747 0.98661</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.28487658D-09.</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">0.00125033 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000055 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.65814 1.88142 2.36620 2.39397 2.96130 2.92450 2.94050 2.89787 2.90906 2.08708 2.08983 2.89652 2.09589 2.09514 2.08640 2.08394 2.08830 2.08879 2.08850 2.08316 2.84395 2.68631 2.68706 2.66708 2.06918 2.66141 2.06961 2.67298 2.07005 2.67677 2.07014 2.07081 1.89983 1.94827 1.89275 1.89359 1.91806 1.90162 1.90912 2.00281 1.90383 1.88241 1.90309 1.90877 1.85743 1.96583 1.93194 1.93768 1.89491 1.88537 1.84321 1.93397 1.95732 1.91265 1.86703 1.89179 1.89934 1.90790 1.94036 1.94029 1.88508 1.89644 1.89243 2.10807 1.95326 2.22161 2.10964 2.10346 2.07006 2.13896 2.06573 2.07849 2.10067 2.10205 2.08047 2.10370 2.05931 2.12018 2.09606 2.09292 2.09421 2.09449 2.09466 2.09403 2.09296 2.09448 2.09575 0.01100 3.13053 1.11378 -3.02866 -1.01810 -3.05389 -0.91314 1.09742 -0.98185 1.15889 -3.11374 3.06778 -1.13042 0.98090 0.96703 3.05202 -1.11985 -1.12450 0.96049 3.07181 -1.06935 3.13432 1.02420 1.06468 -1.01484 -3.12496 -3.13155 1.07212 -1.03800 -1.12593 1.99184 3.03279 -0.13263 0.93573 -2.22968 -3.08812 1.06999 -0.97122 1.05392 -1.07115 -3.11237 -0.97060 -3.09567 1.14630 0.05903 -3.08940 2.20496 -0.94348 -2.08739 1.04736 3.13323 -0.00628 -0.00154 -3.14106 -3.13995 0.00135 -0.00045 3.14085 3.14048 -0.00137 0.00089 -3.14096 -0.00027 -3.14157 -3.14157 0.00032 -0.00062 3.14098 3.14124 -0.00035 0.00055 -3.14089 -3.14133 0.00041 -0.00011 3.14133 3.14148 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00000 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00004 -0.00010 0.00001 -0.00005 0.00020 0.00008 -0.00014 -0.00001 0.00002 0.00000 0.00006 -0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00007 -0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00024 0.00030 0.00026 0.00025 0.00026 0.00023 0.00022 0.00043 0.00039 0.00038 0.00059 0.00059 0.00059 0.00065 0.00065 0.00066 0.00043 0.00043 0.00043 0.00054 0.00056 0.00056 0.00049 0.00051 0.00051 0.00057 0.00058 0.00058 -0.00097 -0.00119 -0.00086 -0.00107 -0.00096 -0.00118 0.00060 0.00060 0.00058 0.00072 0.00072 0.00070 0.00065 0.00064 0.00062 0.00015 0.00013 0.00021 0.00018 0.00016 0.00013 -0.00006 -0.00007 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">0.00003 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00013 0.00003 0.00005 0.00009 -0.00003 0.00004 -0.00002 0.00006 -0.00005 0.00001 0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00019 0.00010 0.00019 0.00020 0.00010 0.00019 0.00021 0.00013 0.00022 0.00024 -0.00023 -0.00025 -0.00021 -0.00021 -0.00023 -0.00019 -0.00037 -0.00039 -0.00035 -0.00013 -0.00014 -0.00011 -0.00015 -0.00017 -0.00013 -0.00002 -0.00003 0.00000 -0.00059 -0.00079 -0.00052 -0.00071 -0.00063 -0.00083 0.00083 0.00075 0.00081 0.00075 0.00067 0.00073 0.00074 0.00066 0.00072 0.00032 0.00032 0.00039 0.00039 0.00037 0.00036 -0.00026 -0.00020 -0.00026 -0.00020 0.00005 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">0.00003 0.00001 0.00001 0.00000 0.00013 0.00000 -0.00007 0.00000 -0.00005 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00006 -0.00022 0.00003 0.00000 0.00030 0.00005 -0.00010 -0.00003 0.00007 -0.00005 0.00006 0.00000 0.00008 -0.00002 0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00001 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00006 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00043 0.00039 0.00045 0.00045 0.00037 0.00042 0.00042 0.00056 0.00062 0.00062 0.00036 0.00034 0.00038 0.00044 0.00042 0.00047 0.00006 0.00004 0.00008 0.00041 0.00042 0.00045 0.00034 0.00034 0.00038 0.00055 0.00055 0.00058 -0.00156 -0.00197 -0.00137 -0.00178 -0.00159 -0.00200 0.00143 0.00135 0.00138 0.00147 0.00139 0.00142 0.00138 0.00130 0.00133 0.00048 0.00045 0.00060 0.00056 0.00052 0.00049 -0.00032 -0.00028 -0.00028 -0.00024 0.00004 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.65816 1.88143 2.36620 2.39396 2.96143 2.92450 2.94042 2.89787 2.90901 2.08709 2.08980 2.89655 2.09587 2.09515 2.08641 2.08394 2.08830 2.08879 2.08851 2.08315 2.84396 2.68631 2.68706 2.66708 2.06918 2.66141 2.06961 2.67298 2.07005 2.67676 2.07014 2.07081 1.89981 1.94823 1.89269 1.89337 1.91809 1.90162 1.90942 2.00285 1.90373 1.88237 1.90317 1.90872 1.85750 1.96583 1.93203 1.93766 1.89493 1.88535 1.84315 1.93399 1.95735 1.91266 1.86698 1.89175 1.89935 1.90791 1.94036 1.94032 1.88508 1.89645 1.89238 2.10801 1.95334 2.22159 2.10964 2.10346 2.07007 2.13898 2.06572 2.07849 2.10067 2.10206 2.08045 2.10370 2.05931 2.12017 2.09606 2.09291 2.09422 2.09449 2.09466 2.09403 2.09296 2.09448 2.09575 0.01094 3.13010 1.11417 -3.02821 -1.01765 -3.05352 -0.91272 1.09784 -0.98129 1.15951 -3.11312 3.06814 -1.13008 0.98128 0.96748 3.05244 -1.11938 -1.12444 0.96053 3.07189 -1.06894 3.13473 1.02465 1.06502 -1.01449 -3.12458 -3.13100 1.07267 -1.03742 -1.12749 1.98986 3.03142 -0.13441 0.93414 -2.23169 -3.08669 1.07134 -0.96984 1.05539 -1.06976 -3.11094 -0.96921 -3.09437 1.14764 0.05951 -3.08895 2.20556 -0.94291 -2.08687 1.04785 3.13292 -0.00656 -0.00183 -3.14130 -3.13991 0.00134 -0.00045 3.14080 3.14045 -0.00138 0.00090 -3.14093 -0.00028 -3.14158 -3.14153 0.00036 -0.00063 3.14098 3.14121 -0.00037 0.00057 -3.14087 -3.14133 0.00042 -0.00011 3.14133 3.14147 -0.00028</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">0.000016 0.000004 0.004536 0.001250</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">-3.739597e-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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 27 9 10 5 7 8 9 6 17 18 10 19 20 21 22 23 24 25 26 11 12 13 14 28 15 29 16 30 16 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4066 0.9956 1.2521 1.2668 1.5671 1.5476 1.556 1.5335 1.5394 1.1044 1.1059 1.5328 1.1091 1.1087 1.1041 1.1028 1.1051 1.1053 1.1052 1.1024 1.505 1.4215 1.4219 1.4114 1.095 1.4084 1.0952 1.4145 1.0954 1.4165 1.0955 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 5 5 5 7 7 8 4 4 4 6 6 17 5 5 5 10 10 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 2 3 3 6 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">27 7 8 9 8 9 9 6 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 6 11 11 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">108.8522 111.6276 108.4464 108.4949 109.8968 108.9548 109.3844 114.7523 109.0814 107.8539 109.0391 109.3646 106.4231 112.634 110.6922 111.0206 108.5705 108.0239 105.608 110.8083 112.1462 109.5868 106.9727 108.3916 108.8241 109.3149 111.1745 111.1706 108.0073 108.6578 108.428 120.7834 111.9137 127.2889 120.8736 120.5195 118.6058 122.5536 118.3574 119.0889 120.3596 120.4383 119.2021 120.5329 117.99 121.4771 120.0951 119.9153 119.9896 120.0057 120.0151 119.9792 119.9177 120.0049 120.0774</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">27 27 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 3 3 6 6 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">2 4 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 10 19 20 10 19 20 10 19 20 3 11 3 11 3 11 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.6302 179.3662 63.8149 -173.5294 -58.3329 -174.9748 -52.3192 62.8774 -56.2561 66.3995 -178.404 175.7708 -64.7682 56.2012 55.4069 174.8679 -64.1626 -64.4289 55.0321 176.0016 -61.2695 179.5831 58.6821 61.0015 -58.1459 -179.0468 -179.4245 61.4281 -59.4729 -64.5112 114.1238 173.7661 -7.5989 53.6135 -127.7515 -176.9363 61.3059 -55.647 60.3852 -61.3726 -178.3254 -55.611 -177.3688 65.6784 3.3824 -177.0097 126.3349 -54.0572 -119.5986 60.0093 179.5209 -0.36 -0.0884 -179.9693 -179.9056 0.0773 -0.0255 179.9574 179.9363 -0.0784 0.0511 -179.9635 -0.0156 -179.9988 -179.9988 0.0181 -0.0354 179.9647 179.9798 -0.0201 0.0318 -179.9598 -179.9851 0.0233 -0.0063 179.9852 179.9935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.164996"
                                 y3="-1.119465"
                                 z3="1.219462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.352521"
                                 y3="-1.964653"
                                 z3="0.242134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.768431"
                                 y3="1.761138"
                                 z3="1.336248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.971619"
                                 y3="0.390203"
                                 z3="-0.249709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.659251"
                                 y3="1.040005"
                                 z3="0.2481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.389547"
                                 y3="0.287657"
                                 z3="-0.151395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.978285"
                                 y3="0.183565"
                                 z3="-1.769458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.158224"
                                 y3="1.263485"
                                 z3="0.173366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.0791"
                                 y3="-1.005231"
                                 z3="0.385821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.831209"
                                 y3="0.835301"
                                 z3="0.554307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.14229"
                                 y3="0.194392"
                                 z3="0.217172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.235258"
                                 y3="-1.138893"
                                 z3="-0.205283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.308013"
                                 y3="0.964745"
                                 z3="0.353985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.483922"
                                 y3="-1.692078"
                                 z3="-0.50121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.554419"
                                 y3="0.411388"
                                 z3="0.051061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.642339"
                                 y3="-0.917049"
                                 z3="-0.377532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.68903"
                                 y3="1.150929"
                                 z3="1.35452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.60492"
                                 y3="2.081277"
                                 z3="-0.132725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.496018"
                                 y3="-0.80165"
                                 z3="0.073437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.233815"
                                 y3="0.336504"
                                 z3="-1.248921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.953569"
                                 y3="-0.167244"
                                 z3="-2.128311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.229844"
                                 y3="-0.554444"
                                 z3="-2.087345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.758922"
                                 y3="1.121702"
                                 z3="-2.293183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.11589"
                                 y3="2.253036"
                                 z3="-0.294014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.11629"
                                 y3="0.804305"
                                 z3="-0.103739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.189478"
                                 y3="1.40662"
                                 z3="1.262008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.230656"
                                 y3="-2.021601"
                                 z3="1.636042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.33873"
                                 y3="-1.754366"
                                 z3="-0.295973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.229137"
                                 y3="1.996702"
                                 z3="0.706366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.55465"
                                 y3="-2.728911"
                                 z3="-0.826282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.456072"
                                 y3="1.013001"
                                 z3="0.154337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.614204"
                                 y3="-1.350469"
                                 z3="-0.611786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.8028 -7.2414 -14.1829 -7.7224 -20.8989 -5.3581 16.2425 -11.1692 -8.9122 -19.9920</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.317521"
                                 z3="1.284763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.310365"
                                 y3="-1.918055"
                                 z3="2.065279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.36027"
                                 y3="-1.603286"
                                 z3="-0.742123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.229049"
                                 y3="1.936353"
                                 z3="0.938712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.594404"
                                 y3="-2.677057"
                                 z3="-0.997476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.498854"
                                 y3="0.852465"
                                 z3="0.683367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.671089"
                                 y3="-1.459103"
                                 z3="-0.287458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.312850 0.000000 5.178619 5.872122 0.000000 2.437258 2.499197 4.357256 0.000000 2.961965 3.491499 2.796207 1.567051 0.000000 3.570498 3.567395 2.438663 2.616391 1.539409 0.000000 3.768592 2.838100 5.053624 1.547578 2.576495 3.160462 0.000000 2.866187 3.581236 5.140994 1.556043 2.533776 3.944084 2.540739 0.000000 1.406625 1.252137 5.065068 1.533484 2.516310 3.014980 2.507648 2.521271 0.000000 4.739915 5.048240 1.266832 3.975658 2.556424 1.532774 4.535393 5.087051 4.451060 0.000000 5.773203 5.802842 2.409590 5.225151 3.951233 2.612111 5.609309 6.474104 5.461523 1.504951 0.000000 5.917773 5.489098 3.705199 5.500476 4.533730 3.007341 5.692269 6.923404 5.460965 2.566697 1.421532 0.000000 6.969152 7.193724 2.828200 6.467644 5.068854 3.903431 6.892081 7.595247 6.782536 2.513876 1.421930 2.451129 0.000000 7.188039 6.666371 4.867244 6.887997 5.944058 4.418641 7.007060 8.327279 6.762282 3.853938 2.457790 1.411355 2.826270 0.000000 8.073614 8.125961 4.236387 7.680351 6.359619 5.069558 8.010475 8.891404 7.866249 3.817559 2.457663 2.828673 1.408356 2.450669 0.000000 8.171650 7.899898 5.081871 7.863913 6.730984 5.279419 8.062866 9.216587 7.860047 4.343374 2.839108 2.448417 2.446456 1.414479 1.416483 0.000000 2.679142 3.921256 2.763654 2.192487 1.104434 2.167670 3.519313 2.691356 2.796252 2.798142 4.206719 4.930334 5.178120 6.306518 6.499944 6.983871 0.000000 3.961394 4.413657 2.659857 2.177447 1.105889 2.172956 2.778621 2.760941 3.465223 2.766321 4.214179 4.976814 5.165877 6.359083 6.506114 7.017984 1.770142 0.000000 3.092980 3.050661 3.173933 2.894577 2.192361 1.109096 3.581335 4.269617 2.688769 2.159234 2.830954 2.866555 4.176265 4.208913 5.188734 5.204139 2.525842 3.099764 0.000000 4.227582 3.602810 3.131510 2.856375 2.196230 1.108701 2.812794 4.302679 3.337271 2.151799 2.864566 2.939460 4.195263 4.281969 5.223080 5.260447 3.098230 2.564690 1.766635 0.000000 4.061924 2.892638 6.129726 2.197258 3.538786 4.183551 1.104073 2.754821 2.796393 5.607301 6.650738 6.630694 7.961328 7.908050 9.050919 9.030119 4.360852 3.772555 4.452637 3.831427 0.000000 4.090523 2.695574 5.031785 2.213101 2.890121 2.895809 1.102776 3.517880 2.739933 4.278347 5.104669 4.962294 6.441450 6.197740 7.433430 7.331351 3.907711 3.211812 3.211059 2.247961 1.773679 0.000000 4.600417 3.928408 4.931625 2.182394 2.783297 3.472955 1.105082 2.808516 3.469558 4.606573 5.741930 5.998011 6.904975 7.307329 8.066570 8.244755 3.762627 2.527819 4.163571 3.067832 1.791671 1.795482 0.000000 3.886515 4.501835 5.059495 2.186512 2.766114 4.237333 2.779975 1.105341 3.479405 5.194188 6.638591 7.227553 7.657151 8.634854 8.995218 9.430993 3.013473 2.531990 4.803470 4.516613 3.087436 3.817439 2.592784 0.000000 3.221102 3.605303 6.206376 2.210220 3.513345 4.800740 2.785090 1.105189 2.793029 6.061615 7.390235 7.704655 8.574256 9.088020 9.833762 10.064984 3.726202 3.776042 5.012070 5.028362 2.539996 3.787480 3.169032 1.788439 0.000000 2.544624 3.961264 5.113825 2.208037 2.771356 4.199148 3.510018 1.102359 2.775894 5.184304 6.589421 7.133152 7.628278 8.527486 8.943408 9.344050 2.465818 3.121803 4.401677 4.796927 3.776306 4.382167 3.818228 1.793488 1.790779 0.000000 0.995605 2.372954 5.885685 3.299313 3.840165 4.191120 4.471648 3.782106 1.968468 5.335212 6.187510 6.159905 7.391085 7.327075 8.386693 8.360870 3.564320 4.884747 3.491283 4.801054 4.656706 4.648233 5.398684 4.836586 3.972489 3.457812 0.000000 5.267895 4.538118 4.061691 4.852724 4.155545 2.639725 4.950355 6.351762 4.669601 2.804876 2.190158 1.094961 3.449221 2.167676 3.923565 3.434948 4.668066 4.732974 2.308827 2.404353 5.803382 4.139594 5.397276 6.753788 7.026355 6.639802 5.458518 0.000000 7.160107 7.646694 2.462217 6.599574 5.093497 4.199287 7.125070 7.550077 7.071353 2.674698 2.164036 3.432539 1.095192 3.921153 2.189449 3.449201 5.077529 5.034492 4.625310 4.622814 8.217848 6.827434 7.025339 7.503053 8.589073 7.510138 7.673953 4.341265 0.000000 7.561754 6.776312 5.837225 7.343745 6.585948 5.048822 7.350399 8.841599 7.066319 4.739374 3.449207 2.175765 3.921694 1.095425 3.443544 2.179374 7.007305 7.076338 4.703807 4.787931 8.156092 6.444109 7.740988 9.222077 9.509155 9.091833 7.591599 2.491895 5.016558 0.000000 9.009611 9.178199 4.887701 8.627013 7.242761 6.037961 8.987712 9.768554 8.865645 4.687471 3.449481 3.924143 2.174176 3.443198 1.095471 2.181105 7.314942 7.310420 6.202521 6.229304 10.046241 8.451327 8.980407 9.815081 10.746102 9.776005 9.337441 5.019025 2.528247 4.348527 0.000000 9.164662 8.820701 6.153526 8.915225 7.815231 6.348786 9.070116 10.289011 8.855484 5.439132 3.934933 3.440788 3.439252 2.179870 2.182454 1.095825 8.067220 8.106778 6.225092 6.284626 10.012616 8.291317 9.262763 10.515433 11.119016 10.419253 9.295834 4.337126 4.358460 2.510012 2.513068 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0852011 0.2306655 0.2116886</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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7368 LenP2D= 24230.</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= 192 RedAO= T EigKep= 1.01D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32.</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">-729.338757590934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.470323111854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131565520920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.603534855030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133211743177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.717442298453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.886092556578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.620990239454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.903547941002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.715681449766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094691210312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.716934916552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001253466785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717027560575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092644023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717070260942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042700367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717073178767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002917825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717189530167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116351400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717189741411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717189786026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717189989833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717190001107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717190002219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717190002262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717190002297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.717190002300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-729.717190002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.269388004952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.822671993016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.306167511057e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.92284420e-01 -5.00652906e-01 -6.71219170e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025430281 0.005131927 0.017032106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047160648 -0.048310672 -0.016293252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003658253 0.059712209 0.048534470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004903054 -0.003680388 0.004505289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003381308 0.004725187 0.005423074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327139 -0.008002834 -0.002656483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003968559 -0.001817242 -0.009291625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007237399 0.001901161 0.003581407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030656383 0.037910799 0.007085279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006144793 -0.052183413 -0.044464529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006552124 0.005398432 0.003404776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756179 -0.007260800 -0.003991484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003648502 0.009485018 0.004026071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113684 -0.009853878 -0.002719084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006377061 0.007457149 0.001914635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009968213 -0.005611717 -0.002866198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000289410 -0.001646215 -0.003124350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666513 -0.001965792 -0.000953044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596049 0.006511394 -0.000964006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239750 0.000076326 0.001415941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459813 -0.001899386 -0.000050420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002660584 -0.002769433 -0.000396319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983549 0.006198621 -0.001150499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003300326 0.005452223 -0.004354498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815839 -0.001705085 -0.001933260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279446 0.000757535 0.003071911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004148475 0.000106212 -0.002871692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001725191 -0.001516254 -0.000469928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001578857 0.001093127 0.000463642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401885 -0.004383695 -0.001092501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878247 0.002478769 0.000148004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003805357 -0.001789288 -0.000963434</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059712209</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014535516</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731848207293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890518911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042311618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890460268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890761285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890789519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890797842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890798227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890798244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731890798233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-729.731890798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.260979910503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.793906663538e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292216907649e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.812070 -18.769480 -18.755795 -10.036265 -9.991762 -9.936777 -9.926069 -9.923852 -9.923818 -9.921061 -9.919352 -9.916869 -9.910737 -9.902203 -9.891230 -9.888324 -1.018290 -0.950707 -0.936948 -0.790345 -0.761024 -0.711274 -0.689509 -0.683781 -0.624862 -0.608476 -0.596623 -0.565905 -0.551420 -0.509675 -0.498079 -0.466025 -0.438735 -0.432917 -0.423142 -0.415964 -0.412450 -0.404562 -0.393963 -0.386353 -0.376993 -0.370728 -0.362660 -0.352404 -0.343817 -0.343599 -0.328019 -0.324867 -0.320325 -0.315824 -0.310565 -0.305711 -0.292344 -0.290042 -0.277940 -0.241615 -0.238304 -0.232123 -0.205434 -0.098249 -0.055231 -0.050550 -0.011006 0.031709 0.076817 0.080738 0.096667 0.098082 0.110073 0.114476 0.120400 0.121800 0.123471 0.132343 0.142024 0.146321 0.152590 0.160456 0.165378 0.169465 0.180055 0.187672 0.191317 0.202062 0.206143 0.216184 0.221601 0.227337 0.230280 0.244485 0.257651 0.264122 0.269853 0.272744 0.277111 0.281214 0.291038 0.303686 0.310436 0.318775 0.326805 0.331084 0.333461 0.343470 0.356565 0.365325 0.368720 0.377397 0.380470 0.388083 0.394050 0.401533 0.406305 0.411588 0.421878 0.426440 0.434359 0.445499 0.459690 0.474468 0.477278 0.496267 0.506691 0.514610 0.529415 0.537178 0.560614 0.564717 0.589585 0.601853 0.610194 0.612744 0.635802 0.649450 0.658855 0.690379 0.724427 0.732166 0.784139 0.803995 0.808660 0.813906 0.829070 0.836056 0.857884 0.893054 0.909384 0.919170 0.944756 0.959033 0.970076 0.973902 0.975424 1.003359 1.038092 1.049374 1.059476 1.091601 1.097244 1.121814 1.143144 1.147188 1.167660 1.176835 1.181380 1.229407 1.263754 1.267801 1.298229 1.321633 1.350802 1.464596 1.512091 1.632730 1.664606 1.733694 22.304562 22.430947 22.494651 22.541443 22.557416 22.584514 22.619620 22.642531 22.662751 22.675001 22.687926 22.694257 22.765898 41.463156 41.539764 41.552037</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.116018 29.116818 29.117065 15.956579 15.955785 15.959046 15.953426 15.954593 15.955889 15.955503 15.955657 15.954475 15.954853 15.957019 15.956295 15.956292 2.504477 2.616357 2.858367 1.510458 1.400816 1.578718 1.596082 1.553326 1.364096 1.516593 1.687741 1.503486 1.511357 1.626395 1.341246 1.295237 1.164984 1.241951 1.729212 1.792204 1.313698 1.401736 1.505646 1.194580 1.285030 1.554697 1.640942 1.826813 1.123440 1.211312 1.303608 1.377091 1.247851 1.577775 1.442770 1.460756 1.454942 1.367508 2.375892 1.185131 1.296254 2.395920 2.337186 1.740314 2.305080 1.394338 1.708803 1.505823 1.259770 1.128866 1.287499 1.536536 1.265671 1.134375 1.226111 1.383166 1.718961 1.174332 1.384272 1.400816 1.415811 1.234600 1.390488 1.130810 1.212258 1.192622 1.359767 1.102706 1.496937 1.326122 1.535909 1.421605 1.547485 1.649371 1.571261 1.302042 1.851042 1.477805 1.548076 1.716465 1.387294 1.494859 1.337371 1.330840 1.484819 1.573244 1.907581 1.582932 1.687214 1.517832 1.868086 1.545634 2.109168 1.716312 2.278092 1.910669 1.903905 1.700199 2.073784 2.122346 1.866481 1.963590 1.968452 2.390475 2.055891 1.985905 2.340727 2.402361 2.386114 1.978059 2.230240 2.243543 2.202939 2.113966 2.806810 3.130253 1.978453 2.206978 2.257624 2.740612 2.755877 2.426111 2.544258 2.599046 2.455806 2.693864 2.540824 2.748613 3.008320 2.924554 2.804286 2.968648 2.979979 3.046028 2.921319 2.934009 2.925770 2.896208 3.093301 2.898606 2.740781 2.626134 2.707482 2.645831 2.672164 2.808384 2.629353 2.704556 2.658251 2.802886 2.808207 2.770414 2.731985 2.857500 2.883579 2.895534 2.941922 4.843472 5.159823 5.255709 57.410129 57.402540 57.412874 57.405914 57.407986 57.404757 57.404772 57.398714 57.394342 57.390800 57.386584 57.382385 57.380045 105.853433 105.844308 105.840322</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.260979910504D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4113.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T18:26:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13237 0.85936 0.95303 0.89474 1.26367 1.13394 1.04540 0.51532 0.35207 0.27453 1.13254 0.85914 0.97644 0.85330 1.01372 1.11368 1.24844 0.37603 0.24925 0.40872 1.13254 0.85915 0.97603 0.87026 1.34876 1.04388 0.97154 0.44999 0.23248 0.33423 1.17437 0.81395 0.72702 0.51304 0.87129 0.83226 0.87237 -0.00041 0.00183 -0.02685 1.17429 0.81414 0.72141 0.66718 0.82956 0.89190 0.93561 0.01747 0.14525 0.20767 1.17422 0.81407 0.71967 0.68410 0.86729 0.90774 0.91773 0.08752 0.16999 0.20910 1.17424 0.81429 0.72284 0.71704 0.93027 0.92864 0.85120 0.24480 0.21503 0.13198 1.17426 0.81426 0.72460 0.71604 0.87653 0.89491 0.93265 0.16831 0.18859 0.22709 1.17473 0.81376 0.80922 0.28178 0.69498 0.92729 0.78232 0.20171 0.11161 0.07913 1.17465 0.81372 0.78996 0.37011 0.93425 0.82877 0.68657 0.04171 0.06913 0.16387 1.17438 0.81384 0.75315 0.47664 0.90464 0.89384 0.80278 -0.08872 -0.16603 0.15928 1.17439 0.81398 0.75327 0.57451 0.94057 0.89457 0.77230 0.10472 0.09343 0.22101 1.17441 0.81401 0.75595 0.55733 0.91257 0.92709 0.76189 0.03297 0.19809 0.21098 1.17441 0.81410 0.75386 0.53339 0.91032 0.91327 0.78308 -0.03075 0.17135 0.22638 1.17441 0.81413 0.75503 0.53289 0.93538 0.89220 0.77806 0.10293 0.03351 0.21227 1.17445 0.81413 0.75953 0.53101 0.93611 0.89216 0.76364 0.11904 0.03750 0.19610 0.51061 0.24715 0.51042 0.25997 0.50863 0.24190 0.50774 0.24349 0.50977 0.26418 0.51097 0.25852 0.51013 0.27853 0.50966 0.27500 0.51064 0.27215 0.50911 0.24456 0.47325 0.14996 0.51790 0.23081 0.50975 0.21275 0.51542 0.25269 0.51529 0.25106 0.51529 0.25083</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.424435 -0.231253 -0.218852 0.221126 -0.404492 -0.551445 -0.730321 -0.717237 0.123471 0.127259 0.276210 -0.342760 -0.345290 -0.249404 -0.230814 -0.223662 0.242242 0.229612 0.249468 0.248775 0.226055 0.230506 0.211337 0.215348 0.217218 0.246332 0.376795 0.251294 0.277503 0.231884 0.233649 0.233881</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">-3.74717325e-01 -5.75410272e-01 -1.27947802e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9524 -1.4625 -0.3252</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7754</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.9839 -100.1455 -95.6320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.4710 2.9207 -5.8575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2699 -7.8917 -3.3782 7.4710 2.9207 -5.8575</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-91.7345 -11.8378 1.0464 -23.1608 5.4790 12.3669 6.5090 -10.1903 2.6699 -29.0734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4960.1507 -939.0880 -470.8284 -9.6272 18.2434 -2.3135 -85.7068 48.6820 -72.3258 -1033.8103 -1020.1733 -204.9480 -32.6011 72.6990 -55.0860</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-729.7318908</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.571E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.67E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3788757,-5.8672821,-2.5115936,5.5545321,2.1714353,-4.35489</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3747173 -0.5754103 -0.1279478</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="3.26046697"
                        y3="-0.98865166"
                        z3="1.71179777">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000748 -0.000005638 0.000015453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011537 0.000003122 0.000011072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002343 -0.000006616 -0.000008963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008283 -0.000000531 0.000010092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008227 0.000011599 -0.000011639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021954 0.000007351 0.000005744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012410 -0.000001898 -0.000004485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003831 0.000017432 -0.000002829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013077 -0.000004936 -0.000030293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009620 0.000011588 0.000003390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001516 0.000001672 0.000003509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001536 0.000001588 0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001128 0.000001178 0.000002366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002331 -0.000000030 -0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000258 0.000001182 -0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001704 0.000002457 -0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008927 -0.000005473 0.000003224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004553 -0.000008164 0.000004496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006439 -0.000003267 -0.000002018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004515 -0.000006296 -0.000002062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002339 -0.000001253 -0.000004748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006653 -0.000005887 0.000003081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004736 -0.000000080 0.000001132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000939 -0.000005288 -0.000000267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001984 -0.000003102 0.000002664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003188 -0.000003713 -0.000000793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001732 -0.000005078 0.000001757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001339 0.000001450 -0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001559 0.000001023 -0.000001235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001207 0.000001771 0.000000908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000393 0.000001563 -0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000688 0.000002272 0.000001386</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.12336313"
                        y3="-2.13908439"
                        z3="-0.2899466"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.77842251"
                        y3="2.11634972"
                        z3="0.78204778"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.05672521"
                        y3="0.35915393"
                        z3="-0.30863208"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.72410375"
                        y3="1.02551736"
                        z3="0.17688824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.45021027"
                        y3="0.21787048"
                        z3="-0.13081393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.10196262"
                        y3="0.23151332"
                        z3="-1.85027411"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2498504"
                        y3="1.22686564"
                        z3="0.18613995"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15428782"
                        y3="-1.04054952"
                        z3="0.31014608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.82829253"
                        y3="0.9471156"
                        z3="0.29700287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14956464"
                        y3="0.24847059"
                        z3="0.12089793"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.256572"
                        y3="-1.05856663"
                        z3="-0.42769574"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.33229664"
                        y3="0.93009347"
                        z3="0.5189192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52038934"
                        y3="-1.66956987"
                        z3="-0.57386327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.59318324"
                        y3="0.31980609"
                        z3="0.37338165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.69062936"
                        y3="-0.98303679"
                        z3="-0.17391103"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.78449958"
                        y3="1.20225388"
                        z3="1.2654153"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.65044421"
                        y3="2.02154253"
                        z3="-0.29797826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48006575"
                        y3="-0.76882047"
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                        id="a20"
                        x3="0.37220097"
                        y3="-0.0043514"
                        z3="-1.21421082"/>
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                        x3="4.0756496"
                        y3="-0.16937688"
                        z3="-2.18223533"/>
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                        x3="2.32520815"
                        y3="-0.45084211"
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                        z3="-2.30874147"/>
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                        y3="2.23858521"
                        z3="-0.25232388"/>
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                        z3="-0.12648631"/>
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                        z3="1.28476289"/>
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                        x3="-3.59440366"
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                        id="a31"
                        x3="-5.49885414"
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                        id="a32"
                        x3="-5.67108888"
                        y3="-1.45910277"
                        z3="-0.287458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
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                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.26047"
                        y3="-0.98865"
                        z3="1.7118"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.12336"
                        y3="-2.13908"
                        z3="-0.28995"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.77842"
                        y3="2.11635"
                        z3="0.78205"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.05673"
                        y3="0.35915"
                        z3="-0.30863"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.7241"
                        y3="1.02552"
                        z3="0.17689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.45021"
                        y3="0.21787"
                        z3="-0.13081"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.10196"
                        y3="0.23151"
                        z3="-1.85027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.24985"
                        y3="1.22687"
                        z3="0.18614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15429"
                        y3="-1.04055"
                        z3="0.31015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.82829"
                        y3="0.94712"
                        z3="0.2970"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14956"
                        y3="0.24847"
                        z3="0.1209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25657"
                        y3="-1.05857"
                        z3="-0.4277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3323"
                        y3="0.93009"
                        z3="0.51892"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52039"
                        y3="-1.66957"
                        z3="-0.57386"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.59318"
                        y3="0.31981"
                        z3="0.37338"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.69063"
                        y3="-0.98304"
                        z3="-0.17391"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7845"
                        y3="1.20225"
                        z3="1.26542"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.65044"
                        y3="2.02154"
                        z3="-0.29798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48007"
                        y3="-0.76882"
                        z3="0.3748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3722"
                        y3="-0.00435"
                        z3="-1.21421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.07565"
                        y3="-0.16938"
                        z3="-2.18223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.32521"
                        y3="-0.45084"
                        z3="-2.23389"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96015"
                        y3="1.22695"
                        z3="-2.30874"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1727"
                        y3="2.23859"
                        z3="-0.25232"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.21652"
                        y3="0.79182"
                        z3="-0.12649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.24755"
                        y3="1.31752"
                        z3="1.28476"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.31037"
                        y3="-1.91806"
                        z3="2.06528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.36027"
                        y3="-1.60329"
                        z3="-0.74212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.22905"
                        y3="1.93635"
                        z3="0.93871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5944"
                        y3="-2.67706"
                        z3="-0.99748"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.49885"
                        y3="0.85247"
                        z3="0.68337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.67109"
                        y3="-1.4591"
                        z3="-0.28746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C13H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/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-28404.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=000298879-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298879</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000172 0.000043 0.097431 0.024383</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">-8.692273e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1045.8598699213</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="3.260467"
                                 y3="-0.988652"
                                 z3="1.711798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.123363"
                                 y3="-2.139084"
                                 z3="-0.289947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.778423"
                                 y3="2.11635"
                                 z3="0.782048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.056725"
                                 y3="0.359154"
                                 z3="-0.308632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.724104"
                                 y3="1.025517"
                                 z3="0.176888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.45021"
                                 y3="0.21787"
                                 z3="-0.130814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.101963"
                                 y3="0.231513"
                                 z3="-1.850274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.24985"
                                 y3="1.226866"
                                 z3="0.18614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.154288"
                                 y3="-1.04055"
                                 z3="0.310146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.828293"
                                 y3="0.947116"
                                 z3="0.297003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.149565"
                                 y3="0.248471"
                                 z3="0.120898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.256572"
                                 y3="-1.058567"
                                 z3="-0.427696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.332297"
                                 y3="0.930093"
                                 z3="0.518919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.520389"
                                 y3="-1.66957"
                                 z3="-0.573863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.593183"
                                 y3="0.319806"
                                 z3="0.373382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.690629"
                                 y3="-0.983037"
                                 z3="-0.173911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.7845"
                                 y3="1.202254"
                                 z3="1.265415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.650444"
                                 y3="2.021543"
                                 z3="-0.297978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.480066"
                                 y3="-0.76882"
                                 z3="0.374798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.372201"
                                 y3="-0.004351"
                                 z3="-1.214211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.07565"
                                 y3="-0.169377"
                                 z3="-2.182235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.325208"
                                 y3="-0.450842"
                                 z3="-2.233887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.96015"
                                 y3="1.226954"
                                 z3="-2.308741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.172701"
                                 y3="2.238585"
                                 z3="-0.252324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.216516"
                                 y3="0.79182"
                                 z3="-0.126486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.247546"
                                 y3="1.317521"
                                 z3="1.284763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.310365"
                                 y3="-1.918055"
                                 z3="2.065279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.36027"
                                 y3="-1.603286"
                                 z3="-0.742123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.229049"
                                 y3="1.936353"
                                 z3="0.938712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.594404"
                                 y3="-2.677057"
                                 z3="-0.997476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.498854"
                                 y3="0.852465"
                                 z3="0.683367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.671089"
                                 y3="-1.459103"
                                 z3="-0.287458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.312850 0.000000 5.178620 5.872123 0.000000 2.437259 2.499196 4.357256 0.000000 2.961965 3.491498 2.796208 1.567051 0.000000 3.570498 3.567394 2.438664 2.616391 1.539409 0.000000 3.768592 2.838099 5.053625 1.547578 2.576494 3.160462 0.000000 2.866188 3.581236 5.140994 1.556043 2.533776 3.944084 2.540739 0.000000 1.406626 1.252136 5.065069 1.533485 2.516310 3.014980 2.507648 2.521271 0.000000 4.739916 5.048240 1.266832 3.975658 2.556424 1.532774 4.535394 5.087051 4.451061 0.000000 5.773204 5.802843 2.409590 5.225151 3.951234 2.612111 5.609309 6.474104 5.461524 1.504951 0.000000 5.917773 5.489098 3.705199 5.500476 4.533730 3.007341 5.692269 6.923404 5.460965 2.566697 1.421532 0.000000 6.969152 7.193723 2.828200 6.467644 5.068854 3.903431 6.892082 7.595246 6.782537 2.513876 1.421930 2.451129 0.000000 7.188039 6.666370 4.867244 6.887997 5.944058 4.418640 7.007060 8.327278 6.762282 3.853937 2.457790 1.411355 2.826269 0.000000 8.073614 8.125960 4.236387 7.680350 6.359619 5.069558 8.010475 8.891403 7.866249 3.817558 2.457663 2.828673 1.408355 2.450669 0.000000 8.171650 7.899897 5.081871 7.863913 6.730984 5.279419 8.062866 9.216587 7.860047 4.343373 2.839107 2.448417 2.446456 1.414479 1.416483 0.000000 2.679143 3.921256 2.763655 2.192487 1.104434 2.167671 3.519313 2.691355 2.796252 2.798143 4.206719 4.930335 5.178121 6.306518 6.499944 6.983871 0.000000 3.961395 4.413657 2.659857 2.177447 1.105889 2.172957 2.778622 2.760941 3.465224 2.766321 4.214180 4.976814 5.165878 6.359083 6.506113 7.017984 1.770142 0.000000 3.092980 3.050660 3.173933 2.894577 2.192360 1.109095 3.581334 4.269617 2.688769 2.159234 2.830955 2.866555 4.176265 4.208913 5.188734 5.204138 2.525842 3.099764 0.000000 4.227583 3.602810 3.131511 2.856375 2.196230 1.108700 2.812794 4.302678 3.337271 2.151800 2.864566 2.939460 4.195263 4.281969 5.223080 5.260447 3.098230 2.564690 1.766634 0.000000 4.061924 2.892637 6.129726 2.197258 3.538785 4.183552 1.104073 2.754821 2.796393 5.607302 6.650738 6.630694 7.961328 7.908050 9.050920 9.030119 4.360852 3.772556 4.452637 3.831428 0.000000 4.090523 2.695573 5.031785 2.213101 2.890121 2.895809 1.102776 3.517880 2.739933 4.278348 5.104669 4.962294 6.441451 6.197740 7.433430 7.331351 3.907711 3.211812 3.211058 2.247961 1.773679 0.000000 4.600417 3.928407 4.931625 2.182393 2.783296 3.472955 1.105082 2.808515 3.469558 4.606573 5.741930 5.998010 6.904975 7.307328 8.066569 8.244755 3.762626 2.527819 4.163570 3.067831 1.791671 1.795482 0.000000 3.886516 4.501834 5.059496 2.186512 2.766114 4.237333 2.779975 1.105341 3.479406 5.194188 6.638591 7.227553 7.657151 8.634854 8.995218 9.430992 3.013473 2.531990 4.803470 4.516613 3.087435 3.817439 2.592784 0.000000 3.221102 3.605303 6.206376 2.210220 3.513345 4.800741 2.785089 1.105189 2.793029 6.061615 7.390235 7.704655 8.574256 9.088019 9.833761 10.064983 3.726202 3.776043 5.012070 5.028362 2.539996 3.787481 3.169032 1.788439 0.000000 2.544625 3.961265 5.113826 2.208037 2.771356 4.199149 3.510019 1.102359 2.775894 5.184304 6.589422 7.133152 7.628279 8.527486 8.943408 9.344050 2.465818 3.121803 4.401677 4.796928 3.776306 4.382167 3.818228 1.793487 1.790779 0.000000 0.995605 2.372955 5.885685 3.299313 3.840164 4.191120 4.471647 3.782106 1.968468 5.335213 6.187511 6.159905 7.391085 7.327074 8.386692 8.360869 3.564320 4.884747 3.491283 4.801055 4.656706 4.648234 5.398683 4.836586 3.972489 3.457812 0.000000 5.267895 4.538117 4.061691 4.852724 4.155544 2.639725 4.950354 6.351762 4.669601 2.804877 2.190159 1.094961 3.449221 2.167676 3.923565 3.434948 4.668066 4.732975 2.308827 2.404354 5.803382 4.139594 5.397275 6.753787 7.026354 6.639803 5.458518 0.000000 7.160107 7.646694 2.462217 6.599574 5.093498 4.199288 7.125071 7.550077 7.071353 2.674698 2.164036 3.432540 1.095192 3.921153 2.189448 3.449200 5.077530 5.034492 4.625310 4.622814 8.217849 6.827434 7.025339 7.503054 8.589073 7.510138 7.673953 4.341265 0.000000 7.561755 6.776312 5.837226 7.343746 6.585948 5.048822 7.350400 8.841600 7.066320 4.739375 3.449208 2.175765 3.921694 1.095425 3.443545 2.179374 7.007306 7.076339 4.703808 4.787931 8.156092 6.444110 7.740988 9.222077 9.509156 9.091834 7.591600 2.491896 5.016559 0.000000 9.009611 9.178199 4.887700 8.627013 7.242761 6.037960 8.987712 9.768554 8.865645 4.687470 3.449481 3.924143 2.174175 3.443198 1.095471 2.181105 7.314942 7.310420 6.202521 6.229304 10.046241 8.451327 8.980407 9.815081 10.746101 9.776005 9.337441 5.019025 2.528246 4.348527 0.000000 9.164663 8.820701 6.153526 8.915225 7.815231 6.348785 9.070117 10.289011 8.855484 5.439132 3.934933 3.440788 3.439251 2.179870 2.182455 1.095826 8.067220 8.106778 6.225093 6.284626 10.012617 8.291317 9.262763 10.515433 11.119016 10.419253 9.295834 4.337127 4.358460 2.510012 2.513068 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16O3</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="3.048439"
                                 y3="0.666775"
                                 z3="-1.858192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.908909"
                                 y3="2.186896"
                                 z3="-0.120654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.944441"
                                 y3="-2.240386"
                                 z3="-0.301458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.874473"
                                 y3="-0.259437"
                                 z3="0.389494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.547553"
                                 y3="-1.023414"
                                 z3="0.055923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.265312"
                                 y3="-0.185564"
                                 z3="0.209701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.927565"
                                 y3="0.169506"
                                 z3="1.875492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.075571"
                                 y3="-1.193896"
                                 z3="0.064809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.95024"
                                 y3="0.992197"
                                 z3="-0.493255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.006332"
                                 y3="-0.999223"
                                 z3="-0.055395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.335357"
                                 y3="-0.294666"
                                 z3="-0.008799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.455757"
                                 y3="1.093451"
                                 z3="0.272962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.511668"
                                 y3="-1.054684"
                                 z3="-0.254867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.726391"
                                 y3="1.706848"
                                 z3="0.306947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.779366"
                                 y3="-0.442079"
                                 z3="-0.221383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.890161"
                                 y3="0.941778"
                                 z3="0.059845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.603506"
                                 y3="-1.410146"
                                 z3="-0.977074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.489616"
                                 y3="-1.907326"
                                 z3="0.717991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.27938"
                                 y3="0.682648"
                                 z3="-0.480301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.191132"
                                 y3="0.244551"
                                 z3="1.228875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.898051"
                                 y3="0.638922"
                                 z3="2.113786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.14449"
                                 y3="0.905112"
                                 z3="2.124075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.801374"
                                 y3="-0.717834"
                                 z3="2.52195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.014123"
                                 y3="-2.100394"
                                 z3="0.694303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.038479"
                                 y3="-0.694878"
                                 z3="0.27749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.067663"
                                 y3="-1.498934"
                                 z3="-0.994476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.08422"
                                 y3="1.508981"
                                 z3="-2.387946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.564604"
                                 y3="1.699545"
                                 z3="0.466445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.398095"
                                 y3="-2.122624"
                                 z3="-0.469459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.810726"
                                 y3="2.777076"
                                 z3="0.524793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.680015"
                                 y3="-1.035582"
                                 z3="-0.412803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.875935"
                                 y3="1.419691"
                                 z3="0.085955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0852010 0.2306655 0.2116886</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= 8256 NPrTT= 42000 LenC2= 7368 LenP2D= 24230.</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= 192 RedAO= T EigKep= 1.01D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32.</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">-729.357209697080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.478575994267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121366297187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.567842118285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089266124018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.947848652372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.619993465913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.680587859422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.732739207049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.719842947038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039255087616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731748336526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011905389488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.732015932208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267595682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.732041637500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025705292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.732044163958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002526458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922584189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000121579769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922516965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922792760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922894065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922924884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922925656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922925691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922925688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.731922925713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-729.731922926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.260976958320e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.793906099676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292216610997e+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=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   402653184 MDV=   230868699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230868699 LenY=   230831394</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652668 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=175256562.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.96D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.07D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 3.77D-01 7.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.29D-04 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 2.30D-08 1.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.92D-12 1.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 5.42D-16 2.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 99 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 145.85 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">188.034 -12.009 150.410 3.100 9.417 99.115</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">293.091 -27.151 330.643 3.926 40.863 167.033</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">PT1674.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T18:33:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.81208 -18.76949 -18.75580 -10.03627 -9.99176 -9.93678 -9.92608 -9.92386 -9.92383 -9.92107 -9.91936 -9.91688 -9.91074 -9.90220 -9.89123 -9.88833 -1.01829 -0.95071 -0.93695 -0.79036 -0.76102 -0.71127 -0.68951 -0.68378 -0.62486 -0.60847 -0.59663 -0.56591 -0.55142 -0.50968 -0.49809 -0.46603 -0.43874 -0.43291 -0.42314 -0.41597 -0.41245 -0.40456 -0.39396 -0.38635 -0.37699 -0.37073 -0.36266 -0.35241 -0.34382 -0.34361 -0.32802 -0.32487 -0.32033 -0.31583 -0.31057 -0.30571 -0.29234 -0.29004 -0.27795 -0.24161 -0.23830 -0.23213 -0.20544</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.09825 -0.05523 -0.05055 -0.01101 0.03171 0.07681 0.08072 0.09666 0.09807 0.11007 0.11447 0.12039 0.12180 0.12347 0.13233 0.14203 0.14632 0.15258 0.16045 0.16537 0.16947 0.18005 0.18766 0.19131 0.20207 0.20614 0.21617 0.22160 0.22734 0.23028 0.24448 0.25765 0.26404 0.26986 0.27272 0.27710 0.28119 0.29101 0.30368 0.31043 0.31879 0.32679 0.33108 0.33346 0.34347 0.35652 0.36534 0.36871 0.37736 0.38047 0.38804 0.39407 0.40152 0.40621 0.41157 0.42188 0.42643 0.43435 0.44549 0.45969 0.47446 0.47726 0.49625 0.50668 0.51461 0.52939 0.53717 0.56062 0.56472 0.58957 0.60186 0.61019 0.61274 0.63582 0.64945 0.65888 0.69038 0.72443 0.73217 0.78416 0.80399 0.80866 0.81391 0.82908 0.83607 0.85788 0.89306 0.90938 0.91917 0.94473 0.95902 0.97007 0.97390 0.97544 1.00333 1.03810 1.04937 1.05947 1.09160 1.09724 1.12181 1.14314 1.14717 1.16765 1.17683 1.18138 1.22938 1.26374 1.26780 1.29823 1.32163 1.35081 1.46459 1.51210 1.63273 1.66460 1.73369 22.30455 22.43095 22.49465 22.54143 22.55742 22.58451 22.61962 22.64253 22.66275 22.67500 22.68792 22.69426 22.76589 41.46315 41.53976 41.55203</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.424467 -0.231257 -0.218827 0.220987 -0.404356 -0.551414 -0.730357 -0.717204 0.123557 0.127194 0.276139 -0.342731 -0.345304 -0.249426 -0.230791 -0.223659 0.242185 0.229614 0.249479 0.248751 0.226074 0.230525 0.211374 0.215346 0.217220 0.246323 0.376795 0.251277 0.277509 0.231903 0.233652 0.233885</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.047672 -0.231257 -0.218827 0.220987 0.067443 -0.053183 -0.062384 -0.038314 0.123557 0.127194 0.276139 -0.091454 -0.067794 -0.017523 0.002861 0.010226</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">-3.81253314e-01 5.85039765e-01 1.53489618e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.88034127e+02 -1.20094419e+01 1.50410034e+02 3.10035309e+00 9.41685454e+00 9.91151417e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.5324 -0.0007 -0.0006 0.0007 4.3350 8.2980 18.9503 29.1083 36.0306</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">17.5613 28.9942 35.9500 56.4986 77.8679 99.8555 157.9572 166.3117 193.3679 200.6902 241.8292 247.5481 267.9594 302.4694 343.3696 376.8441 401.0353 416.8661 418.5896 476.9037 494.0754 543.3244 568.7671 601.6510 613.9059 641.0658 693.9576 697.5127 727.4515 751.7673 783.7944 794.6435 860.0310 884.4643 926.1832 943.4444 947.6516 978.1709 989.7348 992.3566 994.5292 1010.0285 1018.8477 1027.3976 1039.1690 1081.3248 1090.6186 1134.3362 1163.9381 1173.3349 1187.9965 1196.6351 1217.4033 1235.7759 1271.6757 1302.5684 1315.1506 1317.2400 1354.7449 1381.7634 1387.8301 1401.7465 1429.7520 1436.8366 1453.3382 1464.7778 1470.6177 1476.1642 1479.6340 1491.1943 1570.4460 1599.1348 1612.9414 1645.0289 2970.8737 2985.9294 2992.6995 3011.5388 3019.7990 3076.8113 3078.5013 3088.9562 3096.6420 3104.9383 3128.6692 3138.8672 3150.0598 3159.1711 3169.3664 3513.9194</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.1282 7.4359 5.1957 5.5778 3.8876 2.5376 3.6418 3.0521 2.9283 1.0936 1.2581 3.7373 2.5357 4.7656 2.9325 3.1340 2.8144 3.2498 3.7087 5.3276 3.5076 3.8096 2.2342 1.2457 6.3521 5.4384 3.8519 1.8655 3.9686 1.6323 4.2872 1.7293 1.2501 2.4247 2.0606 1.4349 1.4869 2.5272 5.5551 1.3817 2.1549 1.3656 1.7672 2.0309 2.2260 1.8759 2.2067 1.3471 2.3411 1.0824 1.1277 2.3364 2.1508 2.0460 1.6555 1.8041 1.6000 1.3457 1.5945 1.2106 9.3322 1.2130 1.1380 2.1406 1.0783 1.0589 1.0523 1.0508 2.1958 1.0675 6.8214 6.7832 6.5400 8.5014 1.0601 1.0354 1.0363 1.0612 1.0961 1.1023 1.1001 1.0997 1.0993 1.0997 1.0851 1.0880 1.0923 1.0960 1.1013 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0009 0.0037 0.0040 0.0105 0.0139 0.0149 0.0535 0.0497 0.0645 0.0260 0.0434 0.1349 0.1073 0.2569 0.2037 0.2622 0.2667 0.3327 0.3829 0.7139 0.5045 0.6626 0.4258 0.2657 1.4105 1.3168 1.0929 0.5348 1.2374 0.5435 1.5518 0.6434 0.5448 1.1175 1.0414 0.7525 0.7867 1.4247 3.2061 0.8017 1.2558 0.8208 1.0808 1.2631 1.4163 1.2923 1.5465 1.0213 1.8687 0.8780 0.9377 1.9711 1.8781 1.8409 1.5774 1.8035 1.6305 1.3757 1.7242 1.3619 10.5903 1.4043 1.3706 2.6037 1.3419 1.3386 1.3408 1.3491 2.8323 1.3985 9.9122 10.2201 10.0245 13.5546 5.5126 5.4391 5.4683 5.6707 5.8893 6.1484 6.1427 6.1824 6.2107 6.2462 6.2581 6.3157 6.3859 6.4447 6.5176 7.7409</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">2.2103 0.7572 0.5291 1.2992 2.1108 1.1510 0.2014 0.1075 4.3651 0.2458 0.2139 1.9448 0.0886 5.5638 6.8584 0.5804 0.1090 1.9506 0.1488 6.4306 14.7433 17.7135 5.3370 142.8119 1.0722 3.2032 5.0066 51.8473 29.8223 69.6732 6.4486 3.8922 0.6156 4.1249 25.6667 1.5200 4.6195 26.8909 3.4999 0.2342 37.3748 8.9820 35.0557 2.2656 183.6996 9.5905 3.4774 1.8212 9.4073 2.0983 23.6014 4.2386 73.0056 19.9914 48.8251 81.7382 7.7543 14.4799 39.1882 15.5922 2.7754 25.7075 7.6385 24.7374 3.1846 3.8915 6.0996 14.5266 1.0696 22.2425 90.8734 41.9315 10.2823 202.8970 22.2719 25.7527 20.8727 11.9063 7.3143 14.3882 16.4341 43.1227 30.0659 24.1528 0.1613 6.0882 16.2670 22.6159 20.1144 22.0936</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">-0.17 0.16 0.02 0.02 0.01 0.17 -0.02 -0.06 0.24 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.03 0.07 -0.15 -0.01 0.01 0.02 -0.17 -0.04 0.04 0.06 0.00 -0.03 0.08 0.01 -0.01 0.01 0.03 0.02 -0.15 0.00 -0.02 0.10 0.04 0.05 -0.21 0.01 0.00 0.03 0.03 0.03 -0.12 0.00 -0.02 -0.04 0.01 -0.03 -0.04 -0.01 -0.06 -0.09 0.06 0.05 -0.05 0.06 -0.12 -0.02 0.05 -0.22 0.10 0.16 -0.21 -0.08 0.04 -0.05 -0.27 0.01 0.00 -0.15 -0.02 0.13 -0.20 -0.18 0.20 0.09 0.04 0.03 -0.21 -0.02 -0.05 0.22 0.05 0.07 -0.33 0.00 -0.01 0.10 0.03 0.05 -0.17 0.43 0.06 0.04 -0.38 -0.01 0.03 -0.02 -0.01 0.02 0.01 -0.03 -0.03 0.00 0.00 -0.10 0.00 0.01 -0.12 -0.06 -0.07 -0.01 0.00 -0.04 0.01 0.00 0.00 0.02 -0.01 0.00 -0.04 0.00 0.01 -0.01 0.02 0.03 -0.12 -0.02 -0.01 0.14 0.02 0.04 -0.09 -0.02 -0.01 0.19 0.00 0.02 0.07 0.04 0.04 -0.12 -0.03 -0.02 -0.14 -0.01 -0.02 -0.15 0.03 0.06 -0.13 -0.06 -0.11 0.05 -0.05 -0.05 -0.03 -0.12 -0.08 -0.04 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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="32">15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">220.10994</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1663.04783 7824.06222 8525.45215</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99988 -0.01403 0.00669 0.01399 0.99988 0.00642 -0.00677 -0.00632 0.99996</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.08520 0.23067 0.21169</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">682368.4</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.259900</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.276294</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.277239</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.213679</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-729.472023</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-729.455629</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-729.454684</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-729.518244</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">173.377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">133.773</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.070</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.072</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">171.600</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.631</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.892</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.471</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.576</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.944</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.457</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.574</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.477</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.195</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.127</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.789</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.748</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.609</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.403</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.589</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.519</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.434</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.903</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.430</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.897</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.833</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.260454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.954003</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.142660</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000298879</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7753</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.4638 -102.4150 -93.5203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9715 -1.4999 -4.4200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6692 -10.2819 -1.3873 -7.9715 -1.4999 -4.4200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.1317 10.5231 -19.4990 -14.1936 -5.2696 -12.3682 34.0729 10.5076 -5.3335 -20.5416</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4908.2841 -982.1607 -425.8118 -11.4873 0.9308 -59.5437 -16.9859 -56.8812 -40.1118 -1036.5905 -1021.0748 -205.1186 -17.9673 -38.3920 52.7016</array>
                  </list>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000034721 -0.000013819 -0.000011769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000017119 -0.000014985 0.000008487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000032499 -0.000072628 -0.000020674</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000012272 0.000000516 -0.000011185</array>
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                  </atom>
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                        id="a2"
                        x3="3.123363"
                        y3="-2.139084"
                        z3="-0.289947"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.778423"
                        y3="2.11635"
                        z3="0.782048"/>
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                        id="a4"
                        x3="3.056725"
                        y3="0.359154"
                        z3="-0.308632"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.724104"
                        y3="1.025517"
                        z3="0.176888"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.45021"
                        y3="0.21787"
                        z3="-0.130814"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.101963"
                        y3="0.231513"
                        z3="-1.850274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.24985"
                        y3="1.226866"
                        z3="0.18614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.154288"
                        y3="-1.04055"
                        z3="0.310146"/>
                  <atom elementType="C"
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                        x3="-0.828293"
                        y3="0.947116"
                        z3="0.297003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.149565"
                        y3="0.248471"
                        z3="0.120898"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.256572"
                        y3="-1.058567"
                        z3="-0.427696"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.332297"
                        y3="0.930093"
                        z3="0.518919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.520389"
                        y3="-1.66957"
                        z3="-0.573863"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.593183"
                        y3="0.319806"
                        z3="0.373382"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.690629"
                        y3="-0.983037"
                        z3="-0.173911"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7845"
                        y3="1.202254"
                        z3="1.265415"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.650444"
                        y3="2.021543"
                        z3="-0.297978"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.480066"
                        y3="-0.76882"
                        z3="0.374798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.372201"
                        y3="-0.004351"
                        z3="-1.214211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.07565"
                        y3="-0.169377"
                        z3="-2.182235"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.325208"
                        y3="-0.450842"
                        z3="-2.233887"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96015"
                        y3="1.226954"
                        z3="-2.308741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.172701"
                        y3="2.238585"
                        z3="-0.252324"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.216516"
                        y3="0.79182"
                        z3="-0.126486"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.247546"
                        y3="1.317521"
                        z3="1.284763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.310365"
                        y3="-1.918055"
                        z3="2.065279"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.36027"
                        y3="-1.603286"
                        z3="-0.742123"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.229049"
                        y3="1.936353"
                        z3="0.938712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.594404"
                        y3="-2.677057"
                        z3="-0.997476"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.498854"
                        y3="0.852465"
                        z3="0.683367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.671089"
                        y3="-1.459103"
                        z3="-0.287458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,16,14,15,12,13,6,5,11,10,9,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,16.1/rA:32OO1O1CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s2s4;s3s6;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
