<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225199</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47349"
                        y3="-2.75141"
                        z3="0.70034"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31359"
                        y3="-2.90593"
                        z3="-1.18337"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.0847"
                        y3="-1.43997"
                        z3="-1.13998"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.3929"
                        y3="0.89431"
                        z3="-0.83965"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.73096"
                        y3="-0.84706"
                        z3="-0.1983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.56738"
                        y3="-1.32727"
                        z3="0.7190"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75064"
                        y3="-0.69422"
                        z3="0.30556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30184"
                        y3="0.46776"
                        z3="0.27296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84436"
                        y3="-1.90499"
                        z3="-0.27828"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77031"
                        y3="-1.5147"
                        z3="-0.23946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.93969"
                        y3="0.67631"
                        z3="0.49068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.93937"
                        y3="-0.87858"
                        z3="-0.58665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.22231"
                        y3="1.59765"
                        z3="-0.55514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91801"
                        y3="0.57362"
                        z3="1.52974"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.12546"
                        y3="0.52384"
                        z3="-0.40563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14403"
                        y3="1.3247"
                        z3="0.13336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.75208"
                        y3="2.81874"
                        z3="-0.12897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.44611"
                        y3="1.79656"
                        z3="1.95115"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.03401"
                        y3="-0.33711"
                        z3="-1.30946"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.36448"
                        y3="2.92123"
                        z3="1.12383"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.31967"
                        y3="-0.73754"
                        z3="-1.24036"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.77171"
                        y3="-1.12177"
                        z3="1.79808"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.76843"
                        y3="-1.49843"
                        z3="-0.72582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.05664"
                        y3="-2.37292"
                        z3="0.69811"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.63219"
                        y3="-2.58872"
                        z3="-0.35084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.14096"
                        y3="1.28201"
                        z3="0.9234"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.74509"
                        y3="1.52721"
                        z3="-1.5321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.98589"
                        y3="-0.29601"
                        z3="2.18132"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2808"
                        y3="2.39148"
                        z3="0.28071"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.61542"
                        y3="-3.10705"
                        z3="-0.22118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.68696"
                        y3="3.69245"
                        z3="-0.77627"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.92249"
                        y3="1.87324"
                        z3="2.92767"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.23197"
                        y3="-0.22494"
                        z3="-2.38326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.89901"
                        y3="-0.53436"
                        z3="-0.66289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.84443"
                        y3="-3.72423"
                        z3="-1.12652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.77637"
                        y3="3.87291"
                        z3="1.45412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <formula concise="C16H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/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-31623.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=000225199.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">000225199</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="36">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 30 9 35 12 19 15 19 6 8 9 21 7 22 10 11 13 14 23 24 12 25 16 26 15 17 27 18 28 16 29 20 31 20 32 33 34 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4274 0.9979 1.4501 0.9771 1.3904 1.465 1.39 1.4656 1.5575 1.5089 1.5379 1.1256 1.5195 1.1173 1.4177 1.3958 1.4031 1.4037 1.1043 1.1033 1.3755 1.0886 1.4137 1.0918 1.4262 1.3976 1.0896 1.3972 1.0888 1.3766 1.0856 1.3982 1.0893 1.3986 1.0892 1.0976 1.0978 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 9 12 15 6 6 6 8 8 9 1 1 1 5 5 7 6 6 10 5 5 13 2 2 2 5 5 23 7 7 12 7 7 16 3 3 10 8 8 17 8 8 18 4 4 12 11 11 15 13 13 20 14 14 20 3 3 3 4 4 33 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">30 35 19 19 8 9 21 9 21 21 5 7 22 7 22 22 10 11 11 13 14 14 5 23 24 23 24 24 12 25 25 16 26 26 10 15 15 17 27 27 18 28 28 12 16 16 15 29 29 20 31 31 20 32 32 4 33 34 33 34 34 18 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">110.9955 110.0551 106.0145 105.9632 111.553 111.0621 107.5931 109.9831 110.0348 106.4581 110.4298 110.7975 102.0151 111.0576 112.0532 110.1679 119.1665 119.3709 121.4539 119.7309 120.7595 119.509 104.0215 107.9062 109.2701 111.9393 112.6438 110.7188 116.1477 121.2697 122.5686 122.1536 119.88 117.9664 127.8701 109.8799 122.2499 120.1399 120.1294 119.7305 120.1316 120.195 119.6733 109.9634 128.1178 121.9183 116.0715 121.5833 122.3449 120.2169 119.7955 119.9876 120.225 119.8244 119.9506 108.1776 107.8768 107.8897 107.855 107.8683 116.8998 119.7776 120.1177 120.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">30 30 30 35 35 35 19 19 12 12 12 19 19 15 15 15 8 8 8 9 9 9 21 21 21 6 6 9 9 21 21 6 6 6 8 8 8 21 21 21 1 1 5 5 22 22 6 6 11 11 6 6 10 10 5 5 14 14 5 5 13 13 7 7 25 25 7 7 26 26 3 3 10 10 8 8 27 27 8 8 28 28 4 4 12 12 13 13 31 31 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">6 6 6 9 9 9 12 12 19 19 19 15 15 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">5 7 22 5 23 24 10 15 4 33 34 12 16 3 33 34 1 7 22 1 7 22 1 7 22 13 14 13 14 13 14 2 23 24 2 23 24 2 23 24 10 11 10 11 10 11 12 25 12 25 16 26 16 26 17 27 17 27 18 28 18 28 3 15 3 15 15 29 15 29 4 16 4 16 20 31 20 31 20 32 20 32 11 29 11 29 18 36 18 36 17 36 17 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">40.4967 -82.9819 159.7664 165.7498 -75.2122 45.2401 -179.7411 0.1754 -0.3412 -116.764 116.1042 -0.2736 179.4642 0.3786 116.8155 -116.0806 152.0847 -84.5875 39.0944 29.002 152.3298 -83.9883 -87.1406 36.1872 159.8691 117.3723 -62.9073 -118.9321 60.7882 -1.9645 177.7558 -76.8656 166.8881 41.3469 159.1533 42.9069 -82.6343 39.9744 -76.272 158.1869 10.4362 -168.5044 -112.6804 68.379 122.5673 -56.3733 -179.7146 -1.0442 -0.7968 177.8736 179.6898 -0.3749 0.7742 -179.2905 179.7951 -0.3542 0.0712 179.922 -179.7905 0.2781 -0.0695 179.999 -179.7806 0.3122 1.5679 -178.3393 -0.2084 179.9501 179.8551 0.0136 0.0639 -179.693 179.986 0.2291 -0.0298 179.9798 -179.8811 0.1284 0.0263 -179.9535 179.9582 -0.0216 -179.9922 -0.152 -0.2826 179.5576 -0.0139 179.9934 179.9766 -0.0161 0.0156 -179.9917 179.9954 -0.012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10273 LenP2D= 33462.</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= 232 RedAO= T EigKep= 4.38D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 24 out of a maximum of 206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00094 0.00109 0.00256 0.00361 0.00598 0.00807 0.01482 0.01537 0.01831 0.01974 0.02016 0.02035 0.02067 0.02068 0.02089 0.02093 0.02099 0.02110 0.02114 0.02116 0.02119 0.02140 0.02188 0.02228 0.02249 0.04553 0.04969 0.05516 0.05636 0.05870 0.06332 0.06940 0.07415 0.08067 0.09905 0.11083 0.11537 0.11787 0.13450 0.14766 0.15490 0.15862 0.15978 0.15995 0.16001 0.16002 0.16006 0.16028 0.16148 0.17773 0.18494 0.19569 0.22001 0.22007 0.22411 0.23102 0.23410 0.23531 0.23900 0.24585 0.24696 0.25063 0.25704 0.27292 0.29283 0.30862 0.31069 0.31563 0.31822 0.33163 0.33325 0.33370 0.33780 0.33944 0.34655 0.34852 0.34875 0.34900 0.34920 0.34996 0.35062 0.35168 0.35330 0.36235 0.38556 0.39762 0.41008 0.41667 0.41685 0.42379 0.44405 0.44723 0.45281 0.45319 0.45735 0.45902 0.46264 0.48395 0.48971 0.49192 0.51908 0.63265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.87109715D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00106383 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000182 0.00000182</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.76549 1.89780 2.80430 1.86645 2.69000 2.80534 2.68647 2.80985 2.98138 2.88542 2.92336 2.09342 2.88253 2.10626 2.69317 2.67463 2.67828 2.68514 2.09229 2.09740 2.63346 2.06372 2.68799 2.06996 2.66729 2.66976 2.07229 2.66964 2.07334 2.63757 2.06508 2.67161 2.07078 2.67193 2.07134 2.08045 2.09245 2.07058 1.88303 1.93358 1.83139 1.82778 1.96724 1.95396 1.86035 1.90124 1.90432 1.87357 1.92494 1.87965 1.92208 1.95598 1.87692 1.90446 2.07024 2.11086 2.10187 2.10047 2.11679 2.06592 1.88812 1.91663 1.91313 1.91218 1.93182 1.90196 2.04373 2.09657 2.14190 2.12651 2.08357 2.07310 2.22736 1.92180 2.13381 2.11157 2.08117 2.09035 2.10887 2.09741 2.07687 1.92845 2.23141 2.12318 2.03720 2.12553 2.12044 2.09706 2.09078 2.09534 2.09821 2.09117 2.09380 1.87886 1.90334 1.90383 1.90207 1.90130 1.97222 2.08473 2.09936 2.09909 -0.55621 -2.69561 1.51263 3.12024 -1.07673 1.01224 -3.01069 0.15315 -0.24526 -2.30647 1.81530 -0.15356 3.00645 0.24509 2.30712 -1.81710 -3.08712 -0.99318 1.09980 1.04532 3.13926 -1.05094 -0.99845 1.09549 -3.09471 1.97716 -1.16267 -2.12621 1.01714 -0.08590 3.05746 -1.09433 3.09984 1.00200 3.00128 0.91227 -1.18557 0.94148 -1.14753 3.03781 0.65818 -2.50514 -1.46199 1.65788 2.74436 -0.41896 3.11102 -0.07671 -0.00897 3.08649 -3.10713 0.03304 0.01235 -3.13067 -3.13899 -0.01240 0.00089 3.12748 3.14049 0.00826 0.00062 -3.13161 -3.11598 0.00091 0.07305 -3.09325 -0.00697 3.13913 3.13603 -0.00105 0.00052 3.12503 -3.12023 0.00428 -0.00247 3.13489 -3.12898 0.00837 -0.00057 -3.13929 3.13177 -0.00695 3.12009 -0.02600 -0.00123 3.13586 0.00250 3.14114 -3.13484 0.00380 -0.00100 -3.13964 3.13772 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">-0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00016 -0.00001 0.00012 0.00000 0.00005 -0.00004 0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00018 -0.00007 -0.00020 -0.00021 0.00000 -0.00006 0.00002 0.00003 0.00001 0.00001 -0.00006 0.00013 0.00007 -0.00010 0.00001 -0.00006 -0.00003 0.00001 0.00002 -0.00006 0.00006 0.00000 0.00006 -0.00004 -0.00009 0.00003 -0.00001 0.00004 -0.00001 -0.00006 0.00006 -0.00002 -0.00002 0.00004 0.00010 -0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00007 0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00020 0.00002 0.00006 0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00008 0.00015 0.00009 -0.00002 0.00003 0.00001 0.00114 0.00149 -0.00241 -0.00232 -0.00242 -0.00152 -0.00118 0.00242 0.00233 0.00242 -0.00033 -0.00027 -0.00039 -0.00032 -0.00025 -0.00038 -0.00031 -0.00024 -0.00036 0.00026 0.00052 0.00020 0.00046 0.00023 0.00049 -0.00017 -0.00017 -0.00024 -0.00014 -0.00015 -0.00022 -0.00018 -0.00018 -0.00025 -0.00067 -0.00076 -0.00062 -0.00072 -0.00054 -0.00063 0.00001 -0.00001 0.00010 0.00008 0.00005 0.00008 -0.00004 -0.00001 0.00013 0.00018 -0.00011 -0.00007 -0.00017 -0.00014 0.00008 0.00011 0.00029 -0.00010 0.00031 -0.00007 -0.00003 -0.00006 -0.00006 -0.00009 0.00002 -0.00029 0.00034 0.00003 0.00007 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00034 -0.00031 0.00003 0.00006 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00000 -0.00004 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-0.00025 -0.00006 0.00011 0.00002 0.00006 -0.00008 0.00004 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00009 0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00018 -0.00014 -0.00021 -0.00025 0.00004 -0.00009 -0.00001 0.00002 0.00000 0.00005 -0.00001 0.00010 0.00008 -0.00005 -0.00008 -0.00003 -0.00005 0.00006 -0.00001 -0.00005 0.00007 -0.00003 0.00008 -0.00005 -0.00010 0.00006 -0.00006 0.00007 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00010 -0.00009 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00015 0.00004 0.00004 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00046 -0.00045 -0.00052 0.00053 0.00061 0.00061 0.00126 0.00160 -0.00251 -0.00246 -0.00258 -0.00150 -0.00119 0.00247 0.00244 0.00250 0.00002 0.00011 -0.00002 0.00004 0.00013 0.00000 0.00004 0.00013 0.00000 0.00037 0.00065 0.00029 0.00057 0.00036 0.00064 -0.00023 -0.00024 -0.00033 -0.00022 -0.00023 -0.00033 -0.00026 -0.00027 -0.00037 -0.00073 -0.00080 -0.00076 -0.00082 -0.00060 -0.00066 0.00006 0.00010 0.00012 0.00016 -0.00003 0.00001 -0.00010 -0.00005 0.00008 0.00010 -0.00018 -0.00017 -0.00016 -0.00006 0.00011 0.00021 0.00032 -0.00007 0.00028 -0.00010 0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00034 0.00026 -0.00002 0.00011 0.00007 0.00010 0.00005 0.00003 0.00002 -0.00006 -0.00007 -0.00029 -0.00027 0.00005 0.00006 0.00003 -0.00007 0.00008 -0.00003 -0.00010 0.00001 -0.00010 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.76524 1.89775 2.80441 1.86647 2.69005 2.80526 2.68651 2.80987 2.98140 2.88542 2.92339 2.09341 2.88262 2.10629 2.69320 2.67461 2.67830 2.68514 2.09228 2.09739 2.63346 2.06371 2.68801 2.06996 2.66732 2.66973 2.07229 2.66966 2.07333 2.63755 2.06508 2.67162 2.07077 2.67190 2.07134 2.08038 2.09251 2.07058 1.88321 1.93344 1.83118 1.82753 1.96728 1.95387 1.86034 1.90125 1.90433 1.87362 1.92492 1.87976 1.92216 1.95593 1.87684 1.90443 2.07019 2.11093 2.10186 2.10042 2.11687 2.06590 1.88820 1.91658 1.91303 1.91224 1.93176 1.90203 2.04375 2.09657 2.14189 2.12651 2.08359 2.07308 2.22747 1.92170 2.13379 2.11158 2.08114 2.09037 2.10888 2.09744 2.07683 1.92840 2.23145 2.12318 2.03722 2.12554 2.12042 2.09706 2.09078 2.09533 2.09822 2.09116 2.09380 1.87871 1.90338 1.90387 1.90208 1.90129 1.97227 2.08473 2.09936 2.09909 -0.55666 -2.69606 1.51211 3.12077 -1.07612 1.01285 -3.00943 0.15475 -0.24777 -2.30893 1.81272 -0.15506 3.00525 0.24756 2.30956 -1.81460 -3.08711 -0.99308 1.09978 1.04536 3.13939 -1.05093 -0.99842 1.09561 -3.09471 1.97754 -1.16202 -2.12592 1.01771 -0.08554 3.05809 -1.09456 3.09960 1.00167 3.00106 0.91204 -1.18590 0.94122 -1.14780 3.03745 0.65744 -2.50594 -1.46275 1.65706 2.74376 -0.41962 3.11108 -0.07662 -0.00884 3.08665 -3.10716 0.03306 0.01225 -3.13072 -3.13891 -0.01231 0.00070 3.12731 3.14033 0.00820 0.00074 -3.13140 -3.11566 0.00085 0.07333 -3.09335 -0.00696 3.13913 3.13599 -0.00110 0.00047 3.12469 -3.11997 0.00426 -0.00235 3.13495 -3.12888 0.00842 -0.00054 -3.13927 3.13171 -0.00702 3.11981 -0.02627 -0.00119 3.13592 0.00253 3.14106 -3.13476 0.00377 -0.00110 -3.13964 3.13762 -0.00091</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">0.000053 0.000008 0.006154 0.001064</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">-9.989225e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 30 9 35 12 19 15 19 6 8 9 21 7 22 10 11 13 14 23 24 12 25 16 26 15 17 27 18 28 16 29 20 31 20 32 33 34 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4634 1.0043 1.484 0.9877 1.4235 1.4845 1.4216 1.4869 1.5777 1.5269 1.547 1.1078 1.5254 1.1146 1.4252 1.4154 1.4173 1.4209 1.1072 1.1099 1.3936 1.0921 1.4224 1.0954 1.4115 1.4128 1.0966 1.4127 1.0972 1.3957 1.0928 1.4138 1.0958 1.4139 1.0961 1.1009 1.1073 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 9 12 15 6 6 6 8 8 9 1 1 1 5 5 7 6 6 10 5 5 13 2 2 2 5 5 23 7 7 12 7 7 16 3 3 10 8 8 17 8 8 18 4 4 12 11 11 15 13 13 20 14 14 20 3 3 3 4 4 33 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">30 35 19 19 8 9 21 9 21 21 5 7 22 7 22 22 10 11 11 13 14 14 5 23 24 23 24 24 12 25 25 16 26 26 10 15 15 17 27 27 18 28 28 12 16 16 15 29 29 20 31 31 20 32 32 4 33 34 33 34 34 18 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">107.8898 110.7858 104.9306 104.7239 112.7145 111.9538 106.5904 108.9328 109.1096 107.3478 110.2907 107.6961 110.1271 112.0697 107.5399 109.1175 118.6163 120.9434 120.4285 120.3479 121.2833 118.3687 108.1814 109.8147 109.6141 109.5601 110.6852 108.9742 117.0974 120.1248 122.722 121.8402 119.3797 118.78 127.6185 110.1109 122.2581 120.9838 119.2425 119.7682 120.8292 120.173 118.9957 110.492 127.8501 121.6494 116.7231 121.784 121.4924 120.1528 119.7928 120.0539 120.2188 119.8154 119.9656 107.6505 109.0532 109.0814 108.9809 108.9363 112.9997 119.4465 120.2842 120.2691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">30 30 30 35 35 35 19 19 12 12 12 19 19 15 15 15 8 8 8 9 9 9 21 21 21 6 6 9 9 21 21 6 6 6 8 8 8 21 21 21 1 1 5 5 22 22 6 6 11 11 6 6 10 10 5 5 14 14 5 5 13 13 7 7 25 25 7 7 26 26 3 3 10 10 8 8 27 27 8 8 28 28 4 4 12 12 13 13 31 31 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">6 6 6 9 9 9 12 12 19 19 19 15 15 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">5 7 22 5 23 24 10 15 4 33 34 12 16 3 33 34 1 7 22 1 7 22 1 7 22 13 14 13 14 13 14 2 23 24 2 23 24 2 23 24 10 11 10 11 10 11 12 25 12 25 16 26 16 26 17 27 17 27 18 28 18 28 3 15 3 15 15 29 15 29 4 16 4 16 20 31 20 31 20 32 20 32 11 29 11 29 18 36 18 36 17 36 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-31.8682 -154.4468 86.6674 178.7764 -61.6922 57.997 -172.4996 8.7751 -14.0523 -132.1511 104.009 -8.7986 172.2567 14.0427 132.1882 -104.1122 -176.8791 -56.9052 63.014 59.8927 179.8666 -60.2142 -57.207 62.7668 -177.314 113.2831 -66.6161 -121.8227 58.2781 -4.9215 175.1793 -62.7006 177.6077 57.4102 171.9608 52.2691 -67.9284 53.943 -65.7487 174.0538 37.7107 -143.534 -83.7659 94.9894 157.2404 -24.0044 178.2481 -4.3953 -0.5138 176.8429 -178.0254 1.8933 0.7073 -179.374 -179.8511 -0.7106 0.051 179.1915 179.9369 0.4734 0.0357 -179.4278 -178.5323 0.0523 4.1854 -177.23 -0.3996 179.8588 179.6812 -0.0604 0.0301 179.0512 -178.776 0.2451 -0.1413 179.6157 -179.2774 0.4796 -0.0324 -179.8681 179.4373 -0.3984 178.7681 -1.4896 -0.0707 179.6717 0.1431 179.974 -179.6133 0.2176 -0.0573 -179.8882 179.7781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.473489"
                                 y3="-2.751413"
                                 z3="0.700338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.313589"
                                 y3="-2.905932"
                                 z3="-1.183368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.084698"
                                 y3="-1.439966"
                                 z3="-1.139981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.392905"
                                 y3="0.894305"
                                 z3="-0.839651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.730957"
                                 y3="-0.847064"
                                 z3="-0.198303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.567384"
                                 y3="-1.327273"
                                 z3="0.7190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.750638"
                                 y3="-0.694217"
                                 z3="0.30556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.301841"
                                 y3="0.467757"
                                 z3="0.272962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.844363"
                                 y3="-1.904988"
                                 z3="-0.278278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.770307"
                                 y3="-1.514701"
                                 z3="-0.239461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.939685"
                                 y3="0.676309"
                                 z3="0.490682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.939365"
                                 y3="-0.878582"
                                 z3="-0.586651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.222312"
                                 y3="1.597652"
                                 z3="-0.555138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.918013"
                                 y3="0.573624"
                                 z3="1.529735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.125461"
                                 y3="0.523836"
                                 z3="-0.405625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.144027"
                                 y3="1.324696"
                                 z3="0.133358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.752084"
                                 y3="2.818739"
                                 z3="-0.128966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.446107"
                                 y3="1.796561"
                                 z3="1.951151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.034013"
                                 y3="-0.337111"
                                 z3="-1.30946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.364477"
                                 y3="2.921234"
                                 z3="1.123833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.319674"
                                 y3="-0.737538"
                                 z3="-1.240355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.771705"
                                 y3="-1.12177"
                                 z3="1.798075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.768434"
                                 y3="-1.498427"
                                 z3="-0.725819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.056641"
                                 y3="-2.372919"
                                 z3="0.698114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.632187"
                                 y3="-2.588721"
                                 z3="-0.350839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.140961"
                                 y3="1.282008"
                                 z3="0.923399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.745094"
                                 y3="1.527209"
                                 z3="-1.532099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.985892"
                                 y3="-0.296006"
                                 z3="2.181317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.280799"
                                 y3="2.391475"
                                 z3="0.280712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.615416"
                                 y3="-3.107046"
                                 z3="-0.221181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.686963"
                                 y3="3.692446"
                                 z3="-0.776268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.922492"
                                 y3="1.873238"
                                 z3="2.92767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.231969"
                                 y3="-0.224936"
                                 z3="-2.383264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.899014"
                                 y3="-0.53436"
                                 z3="-0.662891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.844429"
                                 y3="-3.724232"
                                 z3="-1.126522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.776373"
                                 y3="3.872911"
                                 z3="1.454115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.637839 0.000000 5.087606 6.564222 0.000000 6.272529 7.716023 2.373607 0.000000 2.452616 2.355579 5.921160 6.398858 0.000000 1.427354 3.026615 5.011026 5.654137 1.557545 0.000000 2.426189 4.061782 3.709675 4.135338 2.536839 1.519498 0.000000 3.726738 3.674617 6.813494 6.799961 1.508891 2.535631 3.266324 0.000000 2.700957 1.450103 6.997904 7.780053 1.537944 2.552048 3.838081 2.495619 0.000000 2.728974 4.416412 2.484538 3.611310 3.564587 2.533491 1.417733 4.557972 4.631308 0.000000 3.713529 5.120419 4.126595 3.707025 3.150824 2.517484 1.395833 3.255516 4.644719 2.454296 0.000000 4.100172 5.662133 1.390365 2.306494 4.686546 3.768731 2.370771 5.479216 5.882186 1.375458 2.752645 0.000000 4.852728 4.548107 7.024780 6.658584 2.519007 3.594079 3.851220 1.403117 3.568205 5.072218 3.455552 5.725001 0.000000 4.209450 4.453489 7.760148 7.691966 2.532503 3.129881 4.070015 1.403693 3.068852 5.428766 3.996500 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5.954581 1.125621 2.180092 2.584168 2.169681 2.147838 3.339724 3.178074 4.311222 2.595648 3.456477 4.695430 4.258770 3.991753 4.596639 6.366668 4.812195 0.000000 1.987384 3.801269 5.684899 6.139654 2.231850 1.117310 2.174381 2.682141 3.036541 3.281428 2.805570 4.417929 3.877774 2.748273 4.769928 4.154271 4.812795 3.961378 6.631653 4.850046 3.111264 0.000000 3.802704 2.075330 7.864263 8.505620 2.203148 3.516179 4.704520 2.648460 1.104306 5.560077 5.326888 6.737814 3.464871 3.178700 7.191513 6.607980 4.475167 4.257583 8.897885 4.808097 2.615363 3.936025 0.000000 2.610735 2.091938 7.432881 8.278599 2.211161 2.700039 4.179415 2.969835 1.103342 4.991494 5.031048 6.311557 4.246431 3.064788 6.915766 6.406111 5.265940 4.371081 8.580999 5.320156 3.073953 2.827759 1.816307 0.000000 2.359092 4.045105 2.820850 4.471238 3.790432 2.752075 2.190236 5.020733 4.529046 1.088578 3.442112 2.165386 5.694262 5.851607 3.452663 3.976337 6.965033 7.093583 4.190599 7.582936 3.596053 3.542382 5.522324 4.809572 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5515590 0.2077138 0.1642474</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8575 -6.6257 3.8883</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.1508 20.7317 -2.2180 -61.6532 -28.4605 -11.3769 0.5117 20.7495 -16.2420 -7.4021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5103.5725 -1862.6653 -685.1084 331.5383 323.6576 395.1541 -89.1513 421.9990 -188.1687 -1204.5981 -952.9645 -495.3349 -9.9639 204.4350 79.3713</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.270354"
                                 y3="-3.089297"
                                 z3="0.298565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.787986"
                                 y3="-3.406346"
                                 z3="-0.461837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.610297"
                                 y3="-0.452786"
                                 z3="-1.883216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.134972"
                                 y3="1.359539"
                                 z3="-0.402178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.790719"
                                 y3="-1.176617"
                                 z3="-0.213483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.584884"
                                 y3="-1.705394"
                                 z3="0.655673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.677836"
                                 y3="-0.874877"
                                 z3="0.449435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.116916"
                                 y3="0.289587"
                                 z3="0.060854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.068869"
                                 y3="-2.022731"
                                 z3="-0.004796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.518153"
                                 y3="-1.174817"
                                 z3="-0.66187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.999641"
                                 y3="0.189837"
                                 z3="1.324674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.643301"
                                 y3="-0.372481"
                                 z3="-0.841689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.909595"
                                 y3="1.269124"
                                 z3="-0.94225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.630275"
                                 y3="0.708573"
                                 z3="1.317797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.954659"
                                 y3="0.694383"
                                 z3="0.02843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.149973"
                                 y3="1.002679"
                                 z3="1.126394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.203841"
                                 y3="2.629852"
                                 z3="-0.701892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.927544"
                                 y3="2.067952"
                                 z3="1.56169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.676535"
                                 y3="0.502231"
                                 z3="-1.489667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.716026"
                                 y3="3.034909"
                                 z3="0.552021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.489667"
                                 y3="-1.288953"
                                 z3="-1.27365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.890491"
                                 y3="-1.645434"
                                 z3="1.725864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.898996"
                                 y3="-1.592766"
                                 z3="-0.597998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.359747"
                                 y3="-2.035967"
                                 z3="1.066223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.293536"
                                 y3="-2.029095"
                                 z3="-1.304036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.347223"
                                 y3="0.398773"
                                 z3="2.179391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.501379"
                                 y3="0.963607"
                                 z3="-1.913111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.793318"
                                 y3="-0.02347"
                                 z3="2.118612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.396335"
                                 y3="1.825957"
                                 z3="1.801464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.125216"
                                 y3="-3.538814"
                                 z3="0.023402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.030106"
                                 y3="3.371812"
                                 z3="-1.48936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.320879"
                                 y3="2.373108"
                                 z3="2.538222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.928005"
                                 y3="1.136251"
                                 z3="-2.353854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.544994"
                                 y3="-0.064586"
                                 z3="-1.101643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.575772"
                                 y3="-3.986678"
                                 z3="-0.327187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.944583"
                                 y3="4.089734"
                                 z3="0.740908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.649000 0.000000 5.174052 7.189010 0.000000 6.300007 8.405033 2.398600 0.000000 2.496407 2.455181 5.699378 6.448373 0.000000 1.463435 2.999287 5.061080 5.726247 1.577681 0.000000 2.413604 4.387559 3.770776 4.203528 2.573767 1.525370 0.000000 3.857869 3.792553 6.093562 6.359663 1.526898 2.584740 3.052476 0.000000 3.010195 1.483972 7.113680 7.968249 1.546973 2.589807 3.944831 2.501467 0.000000 2.790417 4.854129 2.527861 3.652143 3.339115 2.537754 1.425166 3.985039 4.710783 0.000000 3.663128 5.519989 4.185576 3.765704 3.466877 2.559333 1.415351 3.364539 4.818270 2.465258 0.000000 4.143748 6.232776 1.423485 2.327692 4.549924 3.799990 2.404673 4.890049 6.004381 1.393569 2.776860 0.000000 4.818979 4.781463 5.858292 6.069320 2.554776 3.627116 3.637077 1.417284 3.613730 4.219113 3.842845 4.840851 0.000000 4.586053 4.486038 7.109148 7.010752 2.569750 3.232534 3.768948 1.420913 3.066210 4.967464 3.666801 5.800230 2.437501 0.000000 4.978947 7.073494 2.323843 1.421617 5.106641 4.322121 2.797096 5.087808 6.608078 2.456414 2.399357 1.411471 4.993347 5.731855 0.000000 4.825718 6.807747 3.648106 2.530633 4.698261 3.877459 2.480056 4.455359 6.137508 2.887659 1.422425 2.451079 4.564030 4.793111 1.395741 0.000000 6.119473 6.069147 6.685984 6.471791 3.859847 4.822693 4.681105 2.462961 4.783382 5.322626 4.508098 5.703361 1.412775 2.819983 5.557835 4.994599 0.000000 5.937454 5.837986 7.807999 7.364629 3.869217 4.532887 4.784989 2.464185 4.382641 5.934981 4.359619 6.539591 2.818521 1.412715 6.232005 5.206291 2.441983 0.000000 6.369345 8.488374 1.484521 1.486909 6.802393 6.095787 4.652541 6.971392 8.280794 3.670574 4.640868 2.306304 6.653187 7.830320 2.303561 3.671203 7.244787 8.341719 0.000000 6.599353 6.520956 7.623435 7.117130 4.379400 5.198364 5.178345 2.852538 5.100419 6.092914 4.743165 6.501932 2.449730 2.450634 6.157019 5.304509 1.413755 1.413923 8.076689 0.000000 2.683248 2.613050 5.203881 6.277782 1.107793 2.171254 2.799741 2.160122 2.154599 3.071528 3.890342 4.255342 2.613412 3.465068 5.037963 4.925319 4.024175 4.623359 6.424722 4.851063 0.000000 2.122850 3.389296 5.891092 6.230065 2.188896 1.114585 2.163950 2.832081 2.807644 3.424080 2.664915 4.549772 4.080692 2.955456 4.810531 4.076309 5.088905 4.238605 6.778192 5.159079 3.079476 0.000000 4.026223 2.131187 7.703299 8.561490 2.183086 3.545097 4.749724 2.674537 1.107190 5.433624 5.556167 6.659589 3.502377 3.252090 7.252314 6.804403 4.551357 4.359912 8.872645 4.912977 2.520650 3.801869 0.000000 3.353081 2.130685 7.732216 8.358019 2.199541 2.824481 4.246249 2.821984 1.109896 5.246122 4.901557 6.514898 4.130439 2.850951 6.957266 6.292377 5.121739 4.156253 8.806636 5.137370 3.087108 2.585510 1.804674 0.000000 2.477521 4.389185 2.861395 4.513308 3.380630 2.733808 2.187686 4.344007 4.551774 1.092072 3.452557 2.186320 4.611853 5.455743 3.457185 3.978961 5.856621 6.543371 4.229273 6.720542 2.880096 3.754659 5.258447 5.222185 0.000000 4.010679 5.593260 5.279922 4.683440 3.574703 2.760084 2.173531 3.251477 4.722715 3.452540 1.095374 3.872174 3.949099 3.115095 3.393043 2.173342 4.448307 3.727172 5.675881 4.356724 4.259821 2.432367 5.450734 4.572606 4.350209 0.000000 4.778385 4.781008 5.304366 5.848773 2.748274 3.816043 3.702787 2.174793 3.875164 3.905898 4.163782 4.484579 1.096609 3.431940 4.868094 4.751052 2.176437 3.915069 6.209573 3.441299 2.341596 4.519116 3.743412 4.618160 4.139902 4.526029 0.000000 4.367747 4.254714 7.563413 7.501220 2.788121 3.137872 3.944611 2.188581 2.929477 5.257895 3.881027 6.200162 3.438115 1.097166 6.158199 5.145251 3.916994 2.168461 8.312324 3.437130 3.848167 2.530962 3.326437 2.340621 5.695562 3.169382 4.347207 0.000000 5.790480 7.705628 4.499249 2.845425 5.532349 4.761401 3.475014 5.075391 6.924119 3.980435 2.203400 3.446793 5.136055 5.171971 2.176198 1.092794 5.298552 5.334767 4.217001 5.399899 5.853204 4.781161 7.554884 6.970474 5.071658 2.525577 5.452879 5.518465 0.000000 1.004275 1.737184 5.965219 7.200317 2.465560 2.013244 3.244851 3.954936 2.465175 3.611852 4.484547 4.997575 4.966286 4.688386 5.879231 5.706892 6.304119 6.086916 7.230473 6.784096 2.622412 2.557021 3.444865 2.887759 3.145108 4.724506 4.915625 4.419288 6.659098 0.000000 6.931041 6.897363 6.826186 6.575667 4.730050 5.698057 5.396873 3.451204 5.690698 5.826381 5.217578 6.023283 2.176040 3.915759 5.858344 5.470651 1.095807 3.437201 7.294760 2.179731 4.696949 6.067054 5.379062 6.127236 6.344347 5.286812 2.501713 5.012772 5.728225 7.131902 0.000000 6.645271 6.533484 8.693445 8.078552 4.744873 5.259643 5.558971 3.453685 5.084668 6.800338 4.990618 7.384680 3.914612 2.176475 6.964162 5.813911 3.436863 1.096105 9.147825 2.179179 5.594139 4.766067 5.089032 4.648465 7.445480 4.181116 5.011151 2.489574 5.790399 6.789409 4.345678 0.000000 7.205103 9.151581 2.117284 2.118442 7.421037 6.893776 5.474212 7.495236 8.913317 4.453194 5.464367 3.127745 6.983054 8.413770 3.124838 4.455045 7.471482 8.826618 1.100926 8.395250 6.945140 7.631302 9.404601 9.510348 4.932635 6.486736 6.446785 8.998151 4.914439 8.009311 7.359374 9.669866 0.000000 6.702815 9.000848 2.122407 2.122627 7.472492 6.584513 5.172199 7.757687 8.901463 4.200174 5.158680 2.929539 7.574634 8.560753 2.926249 4.198734 8.213662 9.133727 1.107278 8.976967 7.142487 7.204814 9.580081 9.374454 4.687766 6.164147 7.167080 8.938634 4.681478 7.604452 8.327142 9.889119 1.841390 0.000000 3.481759 0.987685 8.157770 9.383136 3.331034 3.887889 5.327254 4.534896 2.053771 5.828091 6.411422 7.211380 5.547784 5.064122 8.042719 7.732448 6.767649 6.375469 9.465846 7.128455 3.539117 4.111833 2.430767 2.406976 5.338214 6.395703 5.596747 4.722414 8.601392 2.515695 7.608358 6.980145 10.132423 9.958462 0.000000 7.673698 7.593572 8.395651 7.673377 5.475099 6.257712 6.152580 3.948243 6.159038 7.042677 5.577355 7.323962 3.443844 3.444392 6.843763 5.969339 2.182115 2.182103 8.713614 1.095706 5.924989 6.171028 5.915605 6.148366 7.719036 5.150574 4.347335 4.340437 5.897022 7.875255 2.515109 2.513711 8.959813 9.629449 8.171148 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4703431 0.2357935 0.1794928</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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11628 NPrTT= 59808 LenC2= 10399 LenP2D= 33790.</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= 232 RedAO= T EigKep= 4.81D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.671332797106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.740147954689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068815157583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.935990372238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195842417549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.947362358801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011371986563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.968542007237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021179648437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970601365605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002059358367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970666895465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065529860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970685554247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018658782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970816344680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130790433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970816603302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970816860259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970817068715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970817090879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970817091582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970817091657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.970817091687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-918.970817092</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.154649296886e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.176432007743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.826945922120e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   402653184 MDV=    37200401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200401 LenY=    37146136</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.09583694e-01 1.41759227e-01 -2.67407355e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.006213757 -0.029608954 0.003755140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010576949 -0.012171576 -0.016204769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006231171 -0.015092991 -0.005176533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010905124 0.014242199 -0.001670834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004891050 0.004840095 -0.003830736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001350455 0.000352309 0.006787420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004859836 -0.005019625 0.004910175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005838707 -0.005205292 -0.009191948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261870 0.003226052 -0.000731259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005948396 -0.003911136 0.000476916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002573522 0.013191308 0.003617353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727129 0.020200636 0.003457233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000232960 0.001396948 -0.004410138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001207960 -0.003856982 0.003449274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202187 -0.018386372 -0.001573669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471092 0.005263899 0.002682331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489755 0.008927902 -0.007001484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004756414 -0.000078576 0.009726238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005795888 -0.000357402 -0.002211633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127158 0.009578927 0.003375265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006065103 -0.000813778 0.009747266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211003 0.005425262 -0.008280912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669471 0.005523393 0.003399146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000972594 0.003455277 0.004887888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364761 -0.001489330 0.000840643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887081 0.000014932 0.001458632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336278 -0.001455890 -0.003501176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064095 -0.004288203 0.003356925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001382557 0.004600690 0.000485407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005347991 0.003628102 0.001877121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000232672 0.003834944 -0.002553989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002086065 0.000480449 0.004140715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007698841 -0.000720845 -0.002492082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007159977 -0.000521505 -0.003488847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005627002 -0.009675165 -0.001706764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852834 0.004470297 0.001595683</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029608954</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006611204</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">-918.985834913854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858621485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023707631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858309291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000312195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858818121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858829715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858835209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858835494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858835512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985858835545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-918.985858836</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">9.145549921775e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.173637469627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.826226858828e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   402653184 MDV=    37200401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200401 LenY=    37146136</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=  27028 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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.800826 -18.799764 -18.791565 -18.728521 -10.008641 -9.965410 -9.958390 -9.957733 -9.950148 -9.921133 -9.919302 -9.911490 -9.910646 -9.909996 -9.909691 -9.907657 -9.905339 -9.903869 -9.898503 -9.897981 -1.017474 -0.955287 -0.933540 -0.903200 -0.785912 -0.776749 -0.732670 -0.691970 -0.678543 -0.676811 -0.661914 -0.628248 -0.594442 -0.567666 -0.554310 -0.549940 -0.536267 -0.516746 -0.490336 -0.468134 -0.458059 -0.456799 -0.451293 -0.443318 -0.430244 -0.412882 -0.405547 -0.403044 -0.389645 -0.386713 -0.376472 -0.372786 -0.367624 -0.352883 -0.344304 -0.332127 -0.328273 -0.321416 -0.320719 -0.314032 -0.303612 -0.298453 -0.296557 -0.292986 -0.268970 -0.263249 -0.239070 -0.230247 -0.222963 -0.211835 -0.197501 -0.173655 -0.043691 -0.042676 -0.028265 -0.020760 0.014264 0.036773 0.061498 0.070770 0.078865 0.087887 0.096320 0.100434 0.102307 0.107376 0.114086 0.118612 0.126985 0.129008 0.134990 0.138990 0.149718 0.154214 0.160999 0.165519 0.182474 0.185527 0.186892 0.192951 0.199419 0.205235 0.213081 0.222255 0.233340 0.235685 0.242510 0.245981 0.253572 0.260661 0.263240 0.265287 0.275961 0.286568 0.292850 0.295835 0.300742 0.320249 0.321518 0.329067 0.337083 0.340875 0.349763 0.354801 0.361468 0.365550 0.371735 0.374267 0.378835 0.391896 0.393353 0.402146 0.405513 0.410667 0.418922 0.426021 0.429537 0.434790 0.442764 0.451114 0.457173 0.464610 0.473367 0.481327 0.490647 0.502002 0.508802 0.528418 0.538329 0.557206 0.578417 0.588849 0.599726 0.615842 0.617766 0.621924 0.631308 0.639262 0.651813 0.657074 0.672686 0.688193 0.703227 0.724855 0.749383 0.762573 0.769691 0.780373 0.794003 0.817098 0.830536 0.836414 0.841110 0.844991 0.852884 0.859379 0.882536 0.912890 0.931912 0.934151 0.958723 0.963232 0.985605 0.998626 1.021747 1.036786 1.044035 1.054659 1.073553 1.077545 1.082972 1.097989 1.106931 1.126145 1.138413 1.162743 1.169981 1.186786 1.194271 1.232733 1.247119 1.274307 1.325649 1.340233 1.381047 1.449686 1.471318 1.522782 1.651490 1.750709 1.762292 1.780030 22.287210 22.343783 22.465270 22.501918 22.541753 22.555035 22.567722 22.578624 22.620640 22.649330 22.672879 22.680664 22.700666 22.725963 22.774207 22.794707 41.460638 41.539513 41.555100 41.574325</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">29.116495 29.116464 29.118904 29.117637 15.959649 15.959452 15.953971 15.953756 15.959565 15.955273 15.956093 15.955636 15.954608 15.955827 15.956228 15.954799 15.955065 15.954599 15.953658 15.955093 2.304593 2.528844 2.815342 2.504584 1.491496 1.572826 1.555911 1.714522 1.601730 1.694273 1.675630 1.689310 1.800632 1.609830 1.591625 1.482788 1.649155 1.502623 1.477853 1.351344 1.394178 1.298862 1.437244 1.330837 1.573872 1.322929 1.457503 1.389708 1.391704 1.293018 1.199821 1.486868 1.445508 1.850737 1.183310 1.409223 1.598519 1.330547 1.476375 2.275537 1.552579 1.548730 2.188178 1.727015 2.019094 1.499315 2.073078 1.149255 1.469888 1.527873 2.084118 1.914395 1.403766 1.430912 1.546848 1.672296 1.521170 2.099976 2.385225 1.361606 1.966309 1.677042 1.564724 1.302383 1.716269 1.384839 1.388520 1.378742 1.225255 1.863707 1.268875 1.466961 1.451769 1.334892 1.245104 1.340936 1.744273 1.668670 1.394010 1.640300 1.834507 1.907327 1.278475 1.241904 2.002114 1.486966 1.662952 1.183688 1.677560 1.583629 1.331214 1.325295 1.508167 1.663759 1.492462 1.671142 1.786142 1.696871 1.558017 1.450616 1.393123 1.406456 1.504287 1.729950 1.714446 1.705885 1.654640 1.750139 2.177474 1.810467 2.077862 2.212054 1.960785 1.917978 1.865896 2.132646 1.970025 2.082016 2.054293 2.012525 1.945251 1.924423 1.897236 1.771503 1.946097 1.741859 1.982676 1.996576 2.074008 2.073152 1.915240 2.400097 2.280047 2.741615 2.720644 2.381421 2.901458 2.266597 2.414240 2.198005 2.335225 2.188571 2.399550 2.502523 2.488237 2.469319 2.433984 2.400871 2.344865 2.746460 2.685249 2.612093 2.867958 3.042233 2.814042 2.712997 2.922165 2.897577 2.922680 2.977627 2.886043 2.812341 2.877542 2.966486 2.934844 2.868681 2.943096 2.695233 2.908734 2.947108 2.625669 2.881565 2.737988 2.653327 2.805544 2.978575 3.012458 2.861472 2.604641 2.830233 2.678239 3.119651 2.761095 2.755892 2.979558 2.951677 2.981243 3.020469 4.676497 5.334197 5.284873 5.201788 57.408777 57.405395 57.393393 57.408152 57.406938 57.405990 57.403554 57.405046 57.403689 57.399240 57.396920 57.387285 57.390936 57.400835 57.381880 57.385220 105.849928 105.844758 105.838877 105.846599</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.145549921775D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11620.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T10:50:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C C C C C C C C C C C C C C 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="36">-0.448733 -0.462839 -0.255750 -0.252173 -0.275774 -0.271507 0.499737 0.488150 -0.404424 -0.548708 -0.370610 0.198497 -0.444890 -0.407638 0.150563 -0.366279 -0.233681 -0.246683 -0.218399 -0.249310 0.254074 0.255432 0.223168 0.226919 0.274177 0.255629 0.251446 0.242873 0.255739 0.361783 0.231853 0.229464 0.235155 0.236140 0.353405 0.233196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.96541 -9.95839 -9.95773 -9.95015 -9.92113 -9.91930 -9.91149 -9.91065 -9.91000 -9.90969 -9.90766 -9.90534 -9.90387 -9.89850 -9.89798 -1.01747 -0.95529 -0.93354 -0.90320 -0.78591 -0.77675 -0.73267 -0.69197 -0.67854 -0.67681 -0.66191 -0.62825 -0.59444 -0.56767 -0.55431 -0.54994 -0.53627 -0.51675 -0.49034 -0.46813 -0.45806 -0.45680 -0.45129 -0.44332 -0.43024 -0.41288 -0.40555 -0.40304 -0.38964 -0.38671 -0.37647 -0.37279 -0.36762 -0.35288 -0.34430 -0.33213 -0.32827 -0.32142 -0.32072 -0.31403 -0.30361 -0.29845 -0.29656 -0.29299 -0.26897 -0.26325 -0.23907 -0.23025 -0.22296 -0.21184 -0.19750 -0.17365</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">1.13231 0.85949 0.93848 0.92881 1.15788 0.99067 1.30058 0.39685 0.27177 0.49920 1.13230 0.85958 0.93611 0.91663 1.13409 0.99428 1.32175 0.40579 0.26425 0.52900 1.13242 0.85925 0.95396 0.91046 1.03065 1.20818 1.16532 0.23403 0.38968 0.38700 1.13242 0.85925 0.95382 0.91030 1.08972 1.17887 1.13574 0.30082 0.38613 0.31956 1.17430 0.81395 0.72185 0.63957 0.85273 0.86289 0.91752 0.05183 0.07782 0.20971 1.17446 0.81395 0.73706 0.64481 0.88268 0.74142 0.91524 0.08549 0.05377 0.18112 1.17437 0.81394 0.75458 0.39812 0.86080 0.86489 0.86483 -0.07085 -0.05955 -0.16315 1.17440 0.81394 0.75370 0.41380 0.78272 0.89611 0.90050 0.14894 -0.14020 -0.24936 1.17446 0.81414 0.74459 0.64125 0.92559 0.70576 0.93447 0.16469 0.05054 0.21020 1.17430 0.81402 0.74445 0.57200 0.86395 0.89036 0.88593 0.14226 0.19926 0.22266 1.17436 0.81406 0.74861 0.56389 0.87266 0.85831 0.88586 0.15536 0.13995 0.20872 1.17438 0.81391 0.77061 0.31944 0.86132 0.91586 0.78523 0.03259 0.04298 0.07437 1.17440 0.81403 0.75424 0.55677 0.78090 0.91446 0.91343 0.23137 0.08078 0.21174 1.17437 0.81402 0.74983 0.55016 0.78799 0.92267 0.90581 0.23460 0.11324 0.15579 1.17438 0.81394 0.77099 0.33260 0.79127 0.84582 0.92506 0.04238 0.11594 0.02968 1.17432 0.81414 0.74638 0.53622 0.87387 0.88871 0.87176 0.09718 0.19693 0.13904 1.17442 0.81413 0.75604 0.52374 0.77157 0.92249 0.90808 0.21013 0.06882 0.06915 1.17442 0.81412 0.75466 0.53022 0.77670 0.91187 0.91547 0.23560 -0.00857 0.13816 1.17462 0.81399 0.77640 0.61749 0.84228 0.80220 0.84863 0.07872 0.12207 0.12874 1.17442 0.81417 0.75511 0.53762 0.77648 0.93290 0.89303 0.21701 0.13383 0.00748 0.51207 0.22721 0.51729 0.28904 0.51447 0.25209 0.51587 0.27855 0.50633 0.20475 0.51586 0.25165 0.51579 0.24707 0.51770 0.25424 0.51177 0.24173 0.46258 0.16830 0.51587 0.25704 0.51625 0.25851 0.51529 0.24838 0.51447 0.25687 0.48331 0.14984 0.51576 0.25493</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C C C C C C C C C C C C C C 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="36">-0.476043 -0.493781 -0.270951 -0.266613 -0.322188 -0.230006 0.562018 0.505436 -0.365682 -0.509191 -0.421773 0.209301 -0.432116 -0.408485 0.157932 -0.338565 -0.218580 -0.242645 -0.205144 -0.242048 0.260719 0.193672 0.233443 0.205574 0.288920 0.232485 0.237136 0.228067 0.246503 0.369120 0.227089 0.225245 0.236336 0.228659 0.366845 0.229310</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.61435963e+00 3.05944717e-01 1.66603612e-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">-4.1033 0.7776 0.4235</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1977</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.2360 -114.1844 -111.7375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.4501 -7.4547 -0.6633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4833 -6.4651 -4.0182 12.4501 -7.4547 -0.6633</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.3261 24.2511 11.4869 -73.2507 -48.6439 -14.7990 -2.9098 24.7567 -0.8262 -6.3804</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4319.7389 -2069.7472 -789.6429 170.8908 147.5908 71.0298 -53.9207 330.3326 -85.2806 -1001.6320 -881.3145 -499.2851 -55.9505 97.3582 -0.9033</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">-918.9858588</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.638E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.454E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.7940785,-4.8066444,-2.9874341,9.2563594,-5.542405,-0.4931187</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6143596 0.3059447 0.1666036</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2703541"
                        y3="-3.08929689"
                        z3="0.29856483">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000035389 0.000050397 0.000007000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000239 -0.000015791 0.000002243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004819 0.000025785 0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020840 0.000013026 0.000000741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008957 0.000025053 -0.000002944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025615 -0.000083995 -0.000019437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000976 0.000033988 0.000029779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018384 -0.000025966 -0.000007137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012408 0.000001833 0.000008419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000679 -0.000002347 0.000003454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014183 -0.000011270 -0.000018808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000119 -0.000015083 -0.000009763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006613 0.000017608 -0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003026 0.000006926 0.000005663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003692 0.000007917 0.000002378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014456 0.000003431 -0.000011348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000576 -0.000013242 -0.000008226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004094 0.000008976 -0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008363 -0.000026044 -0.000018491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008927 -0.000004145 0.000006077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003595 -0.000001672 0.000006588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004760 0.000007008 0.000006007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000432 -0.000007760 0.000004940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011283 -0.000007475 0.000002844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006157 0.000002901 -0.000002569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003226 0.000008315 0.000001232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000338 -0.000006396 0.000000916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007220 0.000006424 0.000003685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000052 0.000003544 -0.000003425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000023568 -0.000002188 0.000017877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004593 -0.000003114 -0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001023 0.000000820 -0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000405 -0.000000472 -0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003662 0.000003942 -0.000004197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008389 -0.000000116 0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000587 -0.000000817 -0.000003267</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.78798594"
                        y3="-3.40634626"
                        z3="-0.46183665"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.61029665"
                        y3="-0.45278563"
                        z3="-1.88321644"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.1349724"
                        y3="1.35953922"
                        z3="-0.40217778"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79071916"
                        y3="-1.17661685"
                        z3="-0.21348343"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.58488382"
                        y3="-1.70539432"
                        z3="0.65567291"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.67783626"
                        y3="-0.87487706"
                        z3="0.44943533"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11691612"
                        y3="0.28958663"
                        z3="0.06085413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.06886858"
                        y3="-2.02273099"
                        z3="-0.00479612"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5181531"
                        y3="-1.17481714"
                        z3="-0.66187043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9996414"
                        y3="0.18983678"
                        z3="1.32467447"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.64330061"
                        y3="-0.37248133"
                        z3="-0.84168927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.90959469"
                        y3="1.26912372"
                        z3="-0.9422499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63027513"
                        y3="0.70857343"
                        z3="1.31779736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.95465928"
                        y3="0.69438267"
                        z3="0.02842955"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14997342"
                        y3="1.00267937"
                        z3="1.12639379"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.20384095"
                        y3="2.62985188"
                        z3="-0.70189201"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.92754361"
                        y3="2.06795234"
                        z3="1.56169006"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67653505"
                        y3="0.50223123"
                        z3="-1.4896667"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.71602591"
                        y3="3.03490943"
                        z3="0.55202119"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.4896671"
                        y3="-1.28895269"
                        z3="-1.27364986"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.89049123"
                        y3="-1.64543428"
                        z3="1.7258635"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8989962"
                        y3="-1.59276617"
                        z3="-0.59799769"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.35974654"
                        y3="-2.03596692"
                        z3="1.06622347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.29353639"
                        y3="-2.02909495"
                        z3="-1.3040363"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34722342"
                        y3="0.39877322"
                        z3="2.17939106"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50137947"
                        y3="0.96360666"
                        z3="-1.91311084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.79331764"
                        y3="-0.02346968"
                        z3="2.11861153"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.39633501"
                        y3="1.82595681"
                        z3="1.80146363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.12521567"
                        y3="-3.53881377"
                        z3="0.02340236"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.03010589"
                        y3="3.37181172"
                        z3="-1.48935965"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.32087923"
                        y3="2.37310774"
                        z3="2.53822194"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.92800464"
                        y3="1.13625109"
                        z3="-2.35385419"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.54499416"
                        y3="-0.06458634"
                        z3="-1.1016432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.57577184"
                        y3="-3.9866784"
                        z3="-0.32718729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.94458297"
                        y3="4.08973373"
                        z3="0.74090764"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225199</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H16O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.27035"
                        y3="-3.0893"
                        z3="0.29857"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.78799"
                        y3="-3.40635"
                        z3="-0.46184"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.6103"
                        y3="-0.45279"
                        z3="-1.88322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.13497"
                        y3="1.35954"
                        z3="-0.40218"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79072"
                        y3="-1.17662"
                        z3="-0.21348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.58488"
                        y3="-1.70539"
                        z3="0.65567"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.67784"
                        y3="-0.87488"
                        z3="0.44944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11692"
                        y3="0.28959"
                        z3="0.06085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.06887"
                        y3="-2.02273"
                        z3="-0.0048"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51815"
                        y3="-1.17482"
                        z3="-0.66187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99964"
                        y3="0.18984"
                        z3="1.32467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6433"
                        y3="-0.37248"
                        z3="-0.84169"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9096"
                        y3="1.26912"
                        z3="-0.94225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63028"
                        y3="0.70857"
                        z3="1.3178"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.95466"
                        y3="0.69438"
                        z3="0.02843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14997"
                        y3="1.00268"
                        z3="1.12639"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.20384"
                        y3="2.62985"
                        z3="-0.70189"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.92754"
                        y3="2.06795"
                        z3="1.56169"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67654"
                        y3="0.50223"
                        z3="-1.48967"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.71603"
                        y3="3.03491"
                        z3="0.55202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.48967"
                        y3="-1.28895"
                        z3="-1.27365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.89049"
                        y3="-1.64543"
                        z3="1.72586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8990"
                        y3="-1.59277"
                        z3="-0.5980"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.35975"
                        y3="-2.03597"
                        z3="1.06622"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.29354"
                        y3="-2.02909"
                        z3="-1.30404"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34722"
                        y3="0.39877"
                        z3="2.17939"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50138"
                        y3="0.96361"
                        z3="-1.91311"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.79332"
                        y3="-0.02347"
                        z3="2.11861"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.39634"
                        y3="1.82596"
                        z3="1.80146"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.12522"
                        y3="-3.53881"
                        z3="0.0234"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.03011"
                        y3="3.37181"
                        z3="-1.48936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.32088"
                        y3="2.37311"
                        z3="2.53822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.92801"
                        y3="1.13625"
                        z3="-2.35385"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.54499"
                        y3="-0.06459"
                        z3="-1.10164"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.57577"
                        y3="-3.98668"
                        z3="-0.32719"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.94458"
                        y3="4.08973"
                        z3="0.74091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <formula concise="C16H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/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-32240.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=000225199-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225199</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="36">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000178 0.000053 0.087369 0.028822</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.461794e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1513.8697898660</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.270354"
                                 y3="-3.089297"
                                 z3="0.298565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.787986"
                                 y3="-3.406346"
                                 z3="-0.461837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.610297"
                                 y3="-0.452786"
                                 z3="-1.883216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.134972"
                                 y3="1.359539"
                                 z3="-0.402178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.790719"
                                 y3="-1.176617"
                                 z3="-0.213483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.584884"
                                 y3="-1.705394"
                                 z3="0.655673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.677836"
                                 y3="-0.874877"
                                 z3="0.449435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.116916"
                                 y3="0.289587"
                                 z3="0.060854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.068869"
                                 y3="-2.022731"
                                 z3="-0.004796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.518153"
                                 y3="-1.174817"
                                 z3="-0.66187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.999641"
                                 y3="0.189837"
                                 z3="1.324674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.643301"
                                 y3="-0.372481"
                                 z3="-0.841689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.909595"
                                 y3="1.269124"
                                 z3="-0.94225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.630275"
                                 y3="0.708573"
                                 z3="1.317797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.954659"
                                 y3="0.694383"
                                 z3="0.02843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.149973"
                                 y3="1.002679"
                                 z3="1.126394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.203841"
                                 y3="2.629852"
                                 z3="-0.701892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.927544"
                                 y3="2.067952"
                                 z3="1.56169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.676535"
                                 y3="0.502231"
                                 z3="-1.489667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.716026"
                                 y3="3.034909"
                                 z3="0.552021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.489667"
                                 y3="-1.288953"
                                 z3="-1.27365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.890491"
                                 y3="-1.645434"
                                 z3="1.725864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.898996"
                                 y3="-1.592766"
                                 z3="-0.597998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.359747"
                                 y3="-2.035967"
                                 z3="1.066223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.293536"
                                 y3="-2.029095"
                                 z3="-1.304036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.347223"
                                 y3="0.398773"
                                 z3="2.179391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.501379"
                                 y3="0.963607"
                                 z3="-1.913111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.793318"
                                 y3="-0.02347"
                                 z3="2.118612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.396335"
                                 y3="1.825957"
                                 z3="1.801464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.125216"
                                 y3="-3.538814"
                                 z3="0.023402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.030106"
                                 y3="3.371812"
                                 z3="-1.48936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.320879"
                                 y3="2.373108"
                                 z3="2.538222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.928005"
                                 y3="1.136251"
                                 z3="-2.353854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.544994"
                                 y3="-0.064586"
                                 z3="-1.101643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.575772"
                                 y3="-3.986678"
                                 z3="-0.327187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.944583"
                                 y3="4.089734"
                                 z3="0.740908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.649000 0.000000 5.174052 7.189010 0.000000 6.300006 8.405032 2.398599 0.000000 2.496407 2.455181 5.699378 6.448372 0.000000 1.463435 2.999287 5.061080 5.726247 1.577680 0.000000 2.413604 4.387559 3.770776 4.203528 2.573766 1.525370 0.000000 3.857869 3.792553 6.093562 6.359662 1.526899 2.584740 3.052476 0.000000 3.010196 1.483972 7.113680 7.968249 1.546973 2.589808 3.944831 2.501467 0.000000 2.790417 4.854129 2.527861 3.652142 3.339115 2.537754 1.425165 3.985039 4.710783 0.000000 3.663128 5.519988 4.185576 3.765703 3.466876 2.559332 1.415351 3.364538 4.818270 2.465257 0.000000 4.143749 6.232776 1.423485 2.327691 4.549924 3.799991 2.404674 4.890049 6.004382 1.393570 2.776859 0.000000 4.818980 4.781463 5.858293 6.069320 2.554776 3.627117 3.637077 1.417283 3.613730 4.219113 3.842845 4.840851 0.000000 4.586053 4.486037 7.109147 7.010752 2.569750 3.232533 3.768947 1.420913 3.066209 4.967464 3.666800 5.800229 2.437501 0.000000 4.978947 7.073494 2.323843 1.421617 5.106640 4.322121 2.797096 5.087807 6.608079 2.456415 2.399356 1.411471 4.993347 5.731855 0.000000 4.825718 6.807747 3.648106 2.530633 4.698261 3.877458 2.480056 4.455358 6.137508 2.887659 1.422424 2.451079 4.564030 4.793110 1.395740 0.000000 6.119473 6.069146 6.685984 6.471791 3.859847 4.822692 4.681105 2.462961 4.783382 5.322626 4.508097 5.703361 1.412775 2.819983 5.557835 4.994599 0.000000 5.937454 5.837986 7.808000 7.364629 3.869217 4.532887 4.784989 2.464185 4.382641 5.934980 4.359619 6.539592 2.818521 1.412715 6.232005 5.206291 2.441983 0.000000 6.369345 8.488373 1.484521 1.486909 6.802393 6.095787 4.652541 6.971392 8.280795 3.670574 4.640868 2.306304 6.653187 7.830320 2.303562 3.671204 7.244787 8.341719 0.000000 6.599352 6.520955 7.623435 7.117130 4.379400 5.198363 5.178344 2.852538 5.100418 6.092914 4.743164 6.501932 2.449729 2.450634 6.157019 5.304508 1.413755 1.413923 8.076689 0.000000 2.683249 2.613049 5.203881 6.277781 1.107793 2.171254 2.799741 2.160123 2.154600 3.071528 3.890342 4.255342 2.613412 3.465068 5.037963 4.925319 4.024175 4.623360 6.424722 4.851063 0.000000 2.122850 3.389297 5.891092 6.230065 2.188896 1.114585 2.163950 2.832081 2.807645 3.424079 2.664915 4.549772 4.080693 2.955455 4.810531 4.076308 5.088905 4.238605 6.778192 5.159079 3.079476 0.000000 4.026223 2.131186 7.703299 8.561489 2.183086 3.545097 4.749723 2.674537 1.107190 5.433623 5.556166 6.659589 3.502376 3.252089 7.252313 6.804402 4.551357 4.359911 8.872644 4.912976 2.520650 3.801869 0.000000 3.353081 2.130685 7.732216 8.358019 2.199541 2.824481 4.246249 2.821985 1.109895 5.246122 4.901557 6.514898 4.130440 2.850950 6.957266 6.292377 5.121740 4.156253 8.806637 5.137369 3.087108 2.585511 1.804674 0.000000 2.477521 4.389185 2.861395 4.513308 3.380629 2.733807 2.187685 4.344007 4.551774 1.092072 3.452557 2.186321 4.611853 5.455743 3.457185 3.978961 5.856621 6.543370 4.229273 6.720541 2.880096 3.754659 5.258447 5.222185 0.000000 4.010678 5.593259 5.279922 4.683440 3.574702 2.760083 2.173531 3.251477 4.722715 3.452539 1.095374 3.872174 3.949099 3.115095 3.393043 2.173341 4.448307 3.727172 5.675882 4.356724 4.259821 2.432366 5.450733 4.572606 4.350209 0.000000 4.778385 4.781009 5.304366 5.848772 2.748274 3.816043 3.702786 2.174793 3.875165 3.905897 4.163781 4.484579 1.096609 3.431940 4.868094 4.751051 2.176437 3.915069 6.209573 3.441298 2.341596 4.519117 3.743412 4.618161 4.139902 4.526029 0.000000 4.367747 4.254715 7.563414 7.501220 2.788121 3.137872 3.944611 2.188582 2.929477 5.257895 3.881028 6.200163 3.438116 1.097167 6.158199 5.145251 3.916994 2.168461 8.312325 3.437130 3.848168 2.530962 3.326437 2.340621 5.695562 3.169382 4.347208 0.000000 5.790480 7.705628 4.499249 2.845425 5.532349 4.761401 3.475014 5.075391 6.924119 3.980435 2.203400 3.446793 5.136055 5.171971 2.176197 1.092795 5.298552 5.334767 4.217002 5.399899 5.853204 4.781161 7.554884 6.970475 5.071659 2.525578 5.452879 5.518465 0.000000 1.004275 1.737184 5.965220 7.200317 2.465559 2.013245 3.244851 3.954937 2.465175 3.611853 4.484547 4.997576 4.966287 4.688385 5.879231 5.706892 6.304120 6.086916 7.230473 6.784095 2.622412 2.557022 3.444865 2.887759 3.145108 4.724506 4.915626 4.419289 6.659099 0.000000 6.931041 6.897363 6.826186 6.575667 4.730050 5.698057 5.396873 3.451204 5.690699 5.826381 5.217578 6.023283 2.176040 3.915760 5.858344 5.470651 1.095808 3.437201 7.294760 2.179731 4.696950 6.067054 5.379062 6.127236 6.344347 5.286813 2.501713 5.012773 5.728226 7.131902 0.000000 6.645272 6.533484 8.693445 8.078551 4.744873 5.259642 5.558971 3.453685 5.084668 6.800338 4.990618 7.384680 3.914612 2.176476 6.964162 5.813911 3.436863 1.096106 9.147825 2.179179 5.594139 4.766067 5.089032 4.648466 7.445479 4.181116 5.011151 2.489574 5.790399 6.789409 4.345678 0.000000 7.205104 9.151581 2.117284 2.118442 7.421038 6.893776 5.474212 7.495236 8.913318 4.453194 5.464367 3.127745 6.983055 8.413770 3.124839 4.455045 7.471482 8.826619 1.100926 8.395250 6.945140 7.631302 9.404601 9.510348 4.932636 6.486736 6.446785 8.998152 4.914439 8.009311 7.359374 9.669866 0.000000 6.702815 9.000848 2.122406 2.122627 7.472491 6.584513 5.172199 7.757687 8.901463 4.200174 5.158680 2.929539 7.574634 8.560753 2.926249 4.198734 8.213662 9.133727 1.107278 8.976966 7.142487 7.204814 9.580080 9.374455 4.687766 6.164147 7.167080 8.938634 4.681478 7.604452 8.327142 9.889119 1.841390 0.000000 3.481759 0.987685 8.157770 9.383136 3.331034 3.887889 5.327253 4.534896 2.053771 5.828091 6.411422 7.211380 5.547784 5.064121 8.042719 7.732447 6.767649 6.375469 9.465846 7.128454 3.539117 4.111834 2.430767 2.406976 5.338214 6.395702 5.596748 4.722413 8.601392 2.515695 7.608358 6.980144 10.132423 9.958462 0.000000 7.673699 7.593572 8.395652 7.673377 5.475100 6.257711 6.152580 3.948243 6.159038 7.042677 5.577354 7.323962 3.443844 3.444393 6.843763 5.969339 2.182115 2.182104 8.713615 1.095706 5.924989 6.171028 5.915605 6.148366 7.719036 5.150574 4.347335 4.340437 5.897022 7.875256 2.515109 2.513711 8.959813 9.629449 8.171148 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H16O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.566389"
                                 y3="-2.886768"
                                 z3="0.614562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.936656"
                                 y3="-3.138178"
                                 z3="-0.541217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.836128"
                                 y3="-0.799791"
                                 z3="-1.127039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.25373"
                                 y3="1.149372"
                                 z3="0.206997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.811117"
                                 y3="-0.962504"
                                 z3="-0.37534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.818806"
                                 y3="-1.451592"
                                 z3="0.749465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.526165"
                                 y3="-0.735545"
                                 z3="0.678165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.054032"
                                 y3="0.544348"
                                 z3="-0.332811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.172971"
                                 y3="-1.692704"
                                 z3="-0.302616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.514066"
                                 y3="-1.22691"
                                 z3="-0.223893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.783949"
                                 y3="0.409357"
                                 z3="1.469344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.717096"
                                 y3="-0.526701"
                                 z3="-0.29068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.597958"
                                 y3="1.373263"
                                 z3="-1.388078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.735471"
                                 y3="1.151409"
                                 z3="0.756276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.96567"
                                 y3="0.620338"
                                 z3="0.493388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.015721"
                                 y3="1.116025"
                                 z3="1.387805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.812655"
                                 y3="2.769367"
                                 z3="-1.361017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.953848"
                                 y3="2.546819"
                                 z3="0.786408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.897167"
                                 y3="0.128203"
                                 z3="-0.661393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.493605"
                                 y3="3.362181"
                                 z3="-0.273091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.345559"
                                 y3="-1.227576"
                                 z3="-1.344978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.294957"
                                 y3="-1.236803"
                                 z3="1.734069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.851405"
                                 y3="-1.290075"
                                 z3="-1.07946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.640981"
                                 y3="-1.551194"
                                 z3="0.693782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.330041"
                                 y3="-2.140008"
                                 z3="-0.793988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.016296"
                                 y3="0.766128"
                                 z3="2.16452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.058599"
                                 y3="0.921554"
                                 z3="-2.22927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.092928"
                                 y3="0.538951"
                                 z3="1.59347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.212912"
                                 y3="2.001248"
                                 z3="1.997475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397213"
                                 y3="-3.31269"
                                 z3="0.244574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.44612"
                                 y3="3.392663"
                                 z3="-2.184393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.479585"
                                 y3="2.997951"
                                 z3="1.635835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.343902"
                                 y3="0.629982"
                                 z3="-1.533565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.636409"
                                 y3="-0.43841"
                                 z3="-0.062614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.782022"
                                 y3="-3.645704"
                                 z3="-0.483786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.660922"
                                 y3="4.444784"
                                 z3="-0.24969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4703431 0.2357935 0.1794928</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= 11628 NPrTT= 59808 LenC2= 10399 LenP2D= 33790.</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= 232 RedAO= T EigKep= 4.81D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 225 225 226 226 226 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.705600826244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.761925160040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056324333797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.952657704652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190732544612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.967928906730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015271202078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.983483681806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015554775076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985734471288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002250789482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985807437003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072965716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985827666235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020229231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985838884142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011217908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985838800649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839302786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000502137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839389310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839414114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839414748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839414842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839414834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.985839414857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.985839415</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.145549691508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.173637306880e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.826226708449e+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=371777720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183262 IEndB=      183262 NGot=   939524096 MDV=   574070929</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070929 LenY=   574016664</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523500 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=371605141.</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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.43D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 9.38D+01 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.49D-01 7.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.62D-04 2.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.07D-07 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.59D-12 2.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.24D-15 2.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 525 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 178.17 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">204.460 6.912 190.551 -27.789 10.870 139.509</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.955 19.706 368.906 -85.956 42.931 289.963</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">PT3111.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T11:03:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.80082 -18.79977 -18.79156 -18.72853 -10.00864 -9.96541 -9.95840 -9.95775 -9.95015 -9.92112 -9.91930 -9.91149 -9.91064 -9.90999 -9.90969 -9.90765 -9.90535 -9.90386 -9.89851 -9.89798 -1.01747 -0.95529 -0.93354 -0.90321 -0.78591 -0.77676 -0.73267 -0.69197 -0.67854 -0.67681 -0.66191 -0.62825 -0.59444 -0.56767 -0.55431 -0.54994 -0.53627 -0.51675 -0.49034 -0.46813 -0.45806 -0.45680 -0.45129 -0.44332 -0.43025 -0.41288 -0.40555 -0.40304 -0.38964 -0.38671 -0.37647 -0.37279 -0.36762 -0.35288 -0.34431 -0.33213 -0.32828 -0.32142 -0.32072 -0.31403 -0.30361 -0.29845 -0.29656 -0.29299 -0.26897 -0.26325 -0.23907 -0.23025 -0.22296 -0.21184 -0.19751 -0.17366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.04369 -0.04267 -0.02827 -0.02076 0.01426 0.03677 0.06149 0.07077 0.07885 0.08789 0.09632 0.10044 0.10231 0.10738 0.11409 0.11861 0.12699 0.12900 0.13498 0.13899 0.14971 0.15422 0.16099 0.16553 0.18247 0.18553 0.18688 0.19295 0.19942 0.20524 0.21311 0.22227 0.23334 0.23569 0.24250 0.24598 0.25356 0.26067 0.26327 0.26531 0.27598 0.28659 0.29283 0.29583 0.30074 0.32024 0.32154 0.32904 0.33709 0.34086 0.34971 0.35479 0.36147 0.36555 0.37176 0.37427 0.37886 0.39188 0.39335 0.40214 0.40550 0.41066 0.41894 0.42603 0.42951 0.43473 0.44277 0.45111 0.45718 0.46460 0.47336 0.48136 0.49066 0.50201 0.50883 0.52841 0.53834 0.55722 0.57845 0.58886 0.59975 0.61583 0.61778 0.62196 0.63131 0.63928 0.65178 0.65708 0.67270 0.68819 0.70324 0.72485 0.74940 0.76259 0.76971 0.78037 0.79403 0.81711 0.83056 0.83640 0.84113 0.84499 0.85287 0.85936 0.88254 0.91290 0.93191 0.93415 0.95872 0.96324 0.98561 0.99864 1.02177 1.03683 1.04406 1.05468 1.07357 1.07757 1.08294 1.09800 1.10697 1.12616 1.13842 1.16274 1.17001 1.18677 1.19427 1.23274 1.24712 1.27430 1.32566 1.34025 1.38108 1.44970 1.47133 1.52279 1.65150 1.75072 1.76228 1.78002 22.28721 22.34378 22.46527 22.50192 22.54175 22.55504 22.56772 22.57862 22.62064 22.64933 22.67288 22.68067 22.70067 22.72596 22.77421 22.79470 41.46064 41.53951 41.55509 41.57432</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C C C C C C C C C C C C C C 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="36">-0.476006 -0.493846 -0.270917 -0.266612 -0.322241 -0.230225 0.562475 0.505542 -0.365444 -0.509445 -0.421826 0.209132 -0.432162 -0.408472 0.157973 -0.338479 -0.218572 -0.242685 -0.205267 -0.242056 0.260717 0.193682 0.233407 0.205503 0.288972 0.232482 0.237156 0.228042 0.246516 0.369117 0.227106 0.225247 0.236371 0.228660 0.366846 0.229310</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.106889 -0.127000 -0.270917 -0.266612 -0.061525 -0.036544 0.562475 0.505542 0.073466 -0.220472 -0.189345 0.209132 -0.195006 -0.180430 0.157973 -0.091962 0.008535 -0.017438 0.259763 -0.012746</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.58790803e+00 4.26035998e-01 -1.60184286e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.04459792e+02 6.91178969e+00 1.90551408e+02 -2.77890826e+01 1.08701158e+01 1.39509330e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.5959 -4.5451 0.0004 0.0007 0.0009 7.2933 17.5519 28.5600 37.1824</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">17.1277 28.3612 37.1548 54.2926 82.2843 96.4888 101.6298 155.0263 178.7874 201.5897 223.6124 225.1906 285.7620 289.8474 321.1499 339.5363 378.9089 397.6501 403.0105 412.3924 442.4611 477.0815 529.8992 551.8565 602.6408 615.4301 619.1556 630.6975 649.7305 676.0424 703.7885 721.4258 758.1692 767.0334 783.0834 807.8475 837.1465 843.1103 850.0051 864.7031 898.6507 911.7646 921.9297 929.0935 956.3919 972.8866 976.5727 989.9496 994.4242 1002.0534 1025.8256 1035.4461 1052.8332 1059.1200 1073.1574 1085.8381 1125.7117 1129.8007 1170.0704 1172.7341 1186.6684 1190.5913 1195.0283 1201.3667 1242.4049 1249.0977 1256.2031 1278.4769 1296.7967 1320.5240 1334.8151 1362.8885 1382.2004 1389.3597 1402.7515 1434.2831 1441.1864 1445.1894 1469.7826 1479.0969 1483.8543 1485.5271 1591.9477 1611.7451 1613.6758 1630.7761 2912.0265 2960.2418 2990.3641 3005.6401 3033.6380 3102.8873 3113.6715 3122.2977 3133.9697 3141.5624 3144.9930 3163.2118 3178.9685 3187.0299 3301.6015 3595.8547</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.6522 4.3238 5.6840 5.1799 3.5432 3.1019 3.1761 6.4525 6.0107 4.9309 4.5087 4.2852 1.3860 3.3645 4.1978 6.3233 6.1044 4.1316 2.8111 3.7284 3.4950 4.0930 3.3398 5.4183 4.9260 6.0790 4.7179 5.5409 1.1733 8.9106 1.6878 4.1659 4.8734 2.0413 5.2751 1.4328 6.6982 4.3549 1.2549 2.1106 1.5360 1.4889 3.1337 1.3869 5.8906 1.3929 5.2429 6.0483 1.3287 5.6343 2.4142 2.3562 2.8985 2.6738 1.4988 1.6585 1.3130 1.1572 1.6617 1.0620 1.1938 1.1213 1.4021 1.4581 3.6970 1.4361 1.6868 1.3117 1.3531 1.2216 1.2723 1.2601 7.4342 1.3449 3.5762 2.1892 2.1871 1.9245 1.2056 1.7549 2.2739 1.4015 5.9921 7.9191 6.2055 8.3310 1.0832 1.0581 1.0618 1.0845 1.1056 1.1090 1.0866 1.0865 1.0913 1.0895 1.0959 1.1015 1.0955 1.0928 1.0671 1.0668</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0010 0.0020 0.0046 0.0090 0.0141 0.0170 0.0193 0.0914 0.1132 0.1181 0.1328 0.1280 0.0667 0.1665 0.2551 0.4295 0.5164 0.3849 0.2690 0.3736 0.4031 0.5489 0.5525 0.9722 1.0541 1.3566 1.0656 1.2986 0.2918 2.3994 0.4926 1.2774 1.6505 0.7076 1.9059 0.5509 2.7657 1.8239 0.5342 0.9298 0.7308 0.7292 1.5693 0.7054 3.1745 0.7768 2.9460 3.4923 0.7741 3.3333 1.4968 1.4884 1.8930 1.7671 1.0170 1.1521 0.9803 0.8703 1.3404 0.8605 0.9905 0.9365 1.1797 1.2399 3.3622 1.3202 1.5683 1.2632 1.3407 1.2550 1.3356 1.3790 8.3681 1.5295 4.1460 2.6534 2.6764 2.3681 1.5345 2.2621 2.9498 1.8222 8.9472 12.1204 9.5206 13.0538 5.4119 5.4629 5.5942 5.7726 5.9947 6.2909 6.2069 6.2407 6.3150 6.3353 6.3867 6.4936 6.5226 6.5400 6.8536 8.1273</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.3501 0.2573 1.9318 2.8335 5.0371 9.5036 2.7218 4.9795 2.8347 7.5517 0.7700 2.4610 74.5287 24.3546 15.8712 8.8613 6.1331 16.5294 0.2341 4.4563 1.0211 4.6885 22.0679 11.8966 6.1239 2.4433 4.4760 8.9679 131.0157 0.3735 58.7540 8.2175 15.3225 31.9258 12.4845 59.3118 44.1422 10.2145 0.3932 4.1016 17.1794 1.8244 5.4158 0.6353 44.5193 0.1018 152.1060 1.8055 0.4733 59.1966 3.9552 31.9399 7.9358 36.7100 7.6930 9.3888 6.0241 3.3440 18.1065 0.2555 13.1795 0.7937 1.3185 16.5489 155.7979 57.5532 8.7294 1.0671 40.5343 0.6941 3.2145 2.4215 0.1178 14.7274 34.6787 29.2711 13.1917 192.1642 59.0239 25.0163 12.8095 24.2335 1.8674 5.3080 4.1736 0.5579 43.2093 46.2618 143.2731 12.2845 41.3695 33.0210 10.2286 2.1703 12.2769 8.9171 38.8863 21.2967 5.2357 1.8566 321.6502 7.9806</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.69" size="3">-0.000015481 -0.000007144 0.000003469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000022859 -0.000001054 -0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000003859 -0.000005747 -0.000006118</array>
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                  </atom>
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                        id="a2"
                        x3="-2.787986"
                        y3="-3.406346"
                        z3="-0.461837"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.610297"
                        y3="-0.452786"
                        z3="-1.883216"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.134972"
                        y3="1.359539"
                        z3="-0.402178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.790719"
                        y3="-1.176617"
                        z3="-0.213483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.584884"
                        y3="-1.705394"
                        z3="0.655673"/>
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                        id="a7"
                        x3="0.677836"
                        y3="-0.874877"
                        z3="0.449435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.116916"
                        y3="0.289587"
                        z3="0.060854"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.068869"
                        y3="-2.022731"
                        z3="-0.004796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.518153"
                        y3="-1.174817"
                        z3="-0.66187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.999641"
                        y3="0.189837"
                        z3="1.324674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.643301"
                        y3="-0.372481"
                        z3="-0.841689"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.909595"
                        y3="1.269124"
                        z3="-0.94225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.630275"
                        y3="0.708573"
                        z3="1.317797"/>
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                        id="a15"
                        x3="2.954659"
                        y3="0.694383"
                        z3="0.02843"/>
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                        id="a16"
                        x3="2.149973"
                        y3="1.002679"
                        z3="1.126394"/>
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                        id="a17"
                        x3="-2.203841"
                        y3="2.629852"
                        z3="-0.701892"/>
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                        id="a18"
                        x3="-2.927544"
                        y3="2.067952"
                        z3="1.56169"/>
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                        id="a19"
                        x3="4.676535"
                        y3="0.502231"
                        z3="-1.489667"/>
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                        id="a20"
                        x3="-2.716026"
                        y3="3.034909"
                        z3="0.552021"/>
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                        id="a21"
                        x3="-1.489667"
                        y3="-1.288953"
                        z3="-1.27365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.890491"
                        y3="-1.645434"
                        z3="1.725864"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.898996"
                        y3="-1.592766"
                        z3="-0.597998"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.359747"
                        y3="-2.035967"
                        z3="1.066223"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.293536"
                        y3="-2.029095"
                        z3="-1.304036"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.347223"
                        y3="0.398773"
                        z3="2.179391"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.501379"
                        y3="0.963607"
                        z3="-1.913111"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.793318"
                        y3="-0.02347"
                        z3="2.118612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.396335"
                        y3="1.825957"
                        z3="1.801464"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.125216"
                        y3="-3.538814"
                        z3="0.023402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.030106"
                        y3="3.371812"
                        z3="-1.48936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.320879"
                        y3="2.373108"
                        z3="2.538222"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.928005"
                        y3="1.136251"
                        z3="-2.353854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.544994"
                        y3="-0.064586"
                        z3="-1.101643"/>
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                        id="a35"
                        x3="-3.575772"
                        y3="-3.986678"
                        z3="-0.327187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.944583"
                        y3="4.089734"
                        z3="0.740908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O4/c17-9-13(11-4-2-1-3-5-11)16(18)12-6-7-14-15(8-12)20-10-19-14/h1-8,13,16-18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,13,14,11,16,10,9,19,8,7,5,15,12,6,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3/rA:36OOOOCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s7;s7;s3s10;s8;s8;s4s12;s11s15;s13;s14;s3s4;s17s18;s5;s6;s9;s9;s10;s11;s13;s14;s16;s1;s17;s18;s19;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
